/21H2O/21-agua/Neutral/gas CONF11

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF11_orca
O	-1.088606	-3.694683	-0.518396
H	-1.999668	-3.378724	-0.650138
H	-0.973820	-3.743768	0.455039
H	-4.341590	-2.278621	-0.613151
H	-1.479719	0.846007	-4.612456
H	0.848733	-0.766272	-3.858393
O	-0.733512	-3.338035	2.162607
H	-0.714322	-4.034481	2.821344
O	-1.777765	0.894885	2.143931
H	-2.104550	1.452567	1.387061
H	0.124972	-2.821884	2.273238
H	-0.835508	0.711639	1.939183
O	-0.890276	0.558355	-3.914295
H	-1.455555	0.324265	-3.143052
O	-3.412398	-2.064794	-0.511717
H	-3.275909	-1.849291	0.466375
O	1.371294	-1.324193	-3.269710
H	0.845189	-1.340461	-2.438400
O	-2.550324	2.335674	0.073844
H	-1.898563	3.017500	-0.166700
H	-2.482654	1.647907	-0.610404
O	1.471889	-2.020179	2.399478
H	1.313324	-1.060933	2.299682
H	2.059303	-2.248720	1.656631
O	0.929957	0.619345	1.791502
H	1.187456	1.343131	2.390589
H	1.294758	0.866924	0.908988
O	-2.070883	0.088731	-1.551410
H	-1.236294	-0.225741	-1.149831
H	-2.704910	-0.623282	-1.321198
O	1.597958	-4.175425	-1.945850
H	0.693204	-4.295578	-1.632766
H	1.527540	-3.574157	-2.694793
O	-1.337035	2.824041	3.943687
H	-1.604655	2.052086	3.384646
H	-1.904673	3.546671	3.666307
O	-0.563247	4.152062	-0.691343
H	-0.744660	5.071238	-0.892947
H	0.257241	4.145928	-0.122977
O	3.553619	-0.475972	-1.947261
H	2.826099	-0.721188	-2.566352
H	4.350094	-0.386068	-2.473230
O	1.186507	2.983629	3.253782
H	1.730178	3.121027	4.031481
H	0.238592	3.009263	3.557425
O	2.048825	1.448600	-0.515588
H	2.758302	0.902613	-0.891103
H	1.509817	1.737128	-1.297526
O	0.124140	-1.361711	-0.885142
H	0.923162	-1.417499	-0.340205
H	-0.318554	-2.241803	-0.771972
O	0.699482	2.437378	-2.563569
H	0.127373	1.854426	-3.090680
H	0.130308	3.083319	-2.116189
O	2.718049	-2.429841	-0.043993
H	3.246952	-1.820337	-0.580739
H	2.440869	-3.146297	-0.646955
O	1.667368	4.010386	0.685571
H	1.538092	3.776920	1.621262
H	2.076139	3.225822	0.284156
O	-2.935137	-1.583822	1.965990
H	-2.204103	-2.183367	2.195861
H	-2.589014	-0.675476	2.100784

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.981408
O1	H2	0.973252
H4	O15	0.958858
H5	O13	0.957922
H6	O17	0.964828
O7	H11	1.007793
O7	H8	0.958822
O9	H12	0.981503
O9	H10	0.995314
O13	H14	0.984456
O15	H16	1.010809
O17	H18	0.983935
O19	H20	0.973417
O19	H21	0.972521
O22	H24	0.974222
O22	H23	0.977371
O25	H26	0.974206
O25	H27	0.986512
O28	H29	0.978109
O28	H30	0.980791
O31	H32	0.964903
O31	H33	0.963015
O34	H35	0.989981
O34	H36	0.959868
O37	H38	0.958352
O37	H39	0.998137
O40	H42	0.958696
O40	H41	0.986250
O43	H45	0.995690
O43	H44	0.958787
O46	H48	0.992575
O46	H47	0.970809
O49	H51	0.991639
O49	H50	0.968765
O52	H53	0.972105
O52	H54	0.970231
O55	H56	0.969190
O55	H57	0.976576
O58	H59	0.973004
O58	H60	0.971477
O61	H62	0.972988
O61	H63	0.981358

Total SCF energy

	Value	Units
Total Energy	-1602.01449644	Eh
Nuclear Repulsion	2610.00770102	Eh
Electronic Energy	-4212.02219746	Eh
One Electron Energy	-7419.27287609	Eh
Two Electron Energy	3207.25067863	Eh
Potential Energy	-3194.10166034	Eh
Kinetic Energy	1592.08716390	Eh
Virial Ratio	2.00623542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69988	0.18378	-0.51610
y	0.94354	-0.16834	0.77521
z	-1.13729	0.20542	-0.93188
μ [Debye]			3.34872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01449644	Eh
Dispersion correction	-0.03182209	Eh
Final Single Point Energy	-1601.83118964	Eh
Nuclear Repulsion	2610.00770102	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF11_orca
O	-1.088742	-3.696277	-0.517538
H	-1.999944	-3.380549	-0.649056
H	-0.973952	-3.747206	0.455450
H	-4.341598	-2.278962	-0.616041
H	-1.478746	0.844298	-4.613904
H	0.849695	-0.767634	-3.859640
O	-0.733249	-3.339079	2.162966
H	-0.715127	-4.033753	2.823850
O	-1.776725	0.895334	2.143055
H	-2.103949	1.452919	1.386214
H	0.124537	-2.821549	2.273697
H	-0.834392	0.712223	1.938568
O	-0.889799	0.557370	-3.914680
H	-1.455421	0.323140	-3.143859
O	-3.413106	-2.063510	-0.510961
H	-3.279080	-1.853725	0.468790
O	1.371065	-1.326012	-3.270024
H	0.846202	-1.338600	-2.437894
O	-2.551817	2.336035	0.073932
H	-1.900359	3.018562	-0.165717
H	-2.484338	1.649865	-0.611933
O	1.471189	-2.020884	2.400132
H	1.313875	-1.061530	2.300093
H	2.061040	-2.249399	1.659680
O	0.931129	0.619201	1.791064
H	1.186858	1.343727	2.390277
H	1.293856	0.867991	0.908062
O	-2.070675	0.090255	-1.552408
H	-1.236084	-0.224628	-1.150867
H	-2.704995	-0.621614	-1.322544
O	1.598283	-4.175341	-1.944884
H	0.693588	-4.295605	-1.631655
H	1.526763	-3.573410	-2.693400
O	-1.336507	2.822897	3.946045
H	-1.605567	2.053291	3.384930
H	-1.904588	3.545841	3.672803
O	-0.562917	4.153333	-0.690274
H	-0.745828	5.072449	-0.891669
H	0.257795	4.147745	-0.121889
O	3.554742	-0.478331	-1.947747
H	2.825405	-0.719240	-2.567181
H	4.350041	-0.384900	-2.474230
O	1.185914	2.983703	3.255047
H	1.731202	3.118841	4.031944
H	0.238021	3.009127	3.559759
O	2.049898	1.449022	-0.517674
H	2.759087	0.902258	-0.892827
H	1.512409	1.737896	-1.300671
O	0.124241	-1.362491	-0.885037
H	0.924500	-1.418569	-0.341709
H	-0.317725	-2.242749	-0.771334
O	0.699646	2.438332	-2.564226
H	0.128089	1.855107	-3.091416
H	0.130297	3.084004	-2.116963
O	2.717851	-2.430890	-0.044754
H	3.247354	-1.821655	-0.581120
H	2.441222	-3.147001	-0.648489
O	1.667212	4.012243	0.684798
H	1.537209	3.778675	1.620188
H	2.076563	3.228130	0.283233
O	-2.936854	-1.583554	1.965890
H	-2.205817	-2.182885	2.195836
H	-2.589991	-0.675413	2.099963

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.981059
O1	H2	0.973278
H4	O15	0.958936
H5	O13	0.958176
H6	O17	0.965018
O7	H11	1.007916
O7	H8	0.958993
O9	H12	0.981497
O9	H10	0.995382
O13	H14	0.984356
O15	H16	1.010883
O17	H18	0.983911
O19	H20	0.973485
O19	H21	0.972519
O22	H24	0.973865
O22	H23	0.977300
O25	H26	0.974367
O25	H27	0.986489
O28	H29	0.978227
O28	H30	0.980794
O31	H32	0.964909
O31	H33	0.963178
O34	H35	0.989715
O34	H36	0.959179
O37	H38	0.958536
O37	H39	0.998329
O40	H42	0.958339
O40	H41	0.986746
O43	H45	0.995990
O43	H44	0.958734
O46	H48	0.992687
O46	H47	0.970896
O49	H51	0.991522
O49	H50	0.968899
O52	H53	0.971987
O52	H54	0.970100
O55	H56	0.969138
O55	H57	0.976645
O58	H59	0.972836
O58	H60	0.971420
O61	H62	0.972876
O61	H63	0.981331

Total SCF energy

	Value	Units
Total Energy	-1602.01438895	Eh
Nuclear Repulsion	2609.52090067	Eh
Electronic Energy	-4211.53528962	Eh
One Electron Energy	-7418.31356990	Eh
Two Electron Energy	3206.77828028	Eh
Potential Energy	-3194.09894151	Eh
Kinetic Energy	1592.08455256	Eh
Virial Ratio	2.00623700

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70206	0.18376	-0.51830
y	0.95122	-0.16758	0.78364
z	-1.13877	0.20877	-0.93000
μ [Debye]			3.36020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01438895	Eh
Dispersion correction	-0.03180557	Eh
Final Single Point Energy	-1601.83120639	Eh
Nuclear Repulsion	2609.52090067	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF11_orca
O	-1.087386	-3.701532	-0.515002
H	-1.998284	-3.385574	-0.647290
H	-0.972844	-3.753719	0.457284
H	-4.343248	-2.279124	-0.618055
H	-1.474587	0.838806	-4.618538
H	0.847219	-0.769171	-3.860848
O	-0.733156	-3.340811	2.166048
H	-0.718322	-4.031987	2.831031
O	-1.775697	0.896923	2.140623
H	-2.103932	1.453404	1.383263
H	0.125229	-2.823542	2.275734
H	-0.833363	0.713185	1.936660
O	-0.887301	0.553505	-3.916750
H	-1.454183	0.321704	-3.146202
O	-3.414508	-2.065749	-0.510343
H	-3.281481	-1.848778	0.468316
O	1.370399	-1.326016	-3.271001
H	0.846215	-1.341649	-2.438497
O	-2.556136	2.337831	0.073587
H	-1.904405	3.020989	-0.163635
H	-2.487727	1.653972	-0.614494
O	1.469530	-2.021671	2.402997
H	1.313529	-1.062553	2.300192
H	2.062796	-2.251701	1.666687
O	0.932823	0.620307	1.789468
H	1.186436	1.346124	2.388452
H	1.295240	0.868054	0.906313
O	-2.070172	0.092302	-1.555754
H	-1.236031	-0.221768	-1.152332
H	-2.705102	-0.618344	-1.323970
O	1.599552	-4.175449	-1.942538
H	0.695208	-4.295846	-1.628150
H	1.525006	-3.571787	-2.689772
O	-1.334750	2.819104	3.953607
H	-1.605104	2.053881	3.387959
H	-1.905760	3.542150	3.690301
O	-0.562805	4.157122	-0.687767
H	-0.749173	5.076028	-0.888180
H	0.259130	4.152491	-0.120244
O	3.556370	-0.478890	-1.950610
H	2.828724	-0.725161	-2.570945
H	4.351659	-0.381092	-2.475351
O	1.184041	2.983727	3.258146
H	1.733973	3.112133	4.032843
H	0.236657	3.008093	3.566419
O	2.052211	1.451996	-0.522960
H	2.760049	0.903181	-0.898015
H	1.516167	1.741305	-1.307110
O	0.125500	-1.364220	-0.884907
H	0.927680	-1.423066	-0.344103
H	-0.317393	-2.243596	-0.770256
O	0.700524	2.441136	-2.567511
H	0.129184	1.856898	-3.093388
H	0.131377	3.085733	-2.118913
O	2.717363	-2.431964	-0.047541
H	3.249182	-1.825364	-0.584459
H	2.441134	-3.148590	-0.651341
O	1.666372	4.017464	0.683203
H	1.535996	3.783536	1.618033
H	2.077869	3.235026	0.280970
O	-2.942707	-1.583651	1.964782
H	-2.211830	-2.182670	2.195043
H	-2.594084	-0.676190	2.098936

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980400
O1	H2	0.973173
H4	O15	0.959004
H5	O13	0.958545
H6	O17	0.965253
O7	H11	1.008178
O7	H8	0.959243
O9	H12	0.981506
O9	H10	0.995492
O13	H14	0.984292
O15	H16	1.011210
O17	H18	0.983909
O19	H20	0.973515
O19	H21	0.972522
O22	H24	0.973155
O22	H23	0.977145
O25	H26	0.974634
O25	H27	0.986249
O28	H29	0.978356
O28	H30	0.980754
O31	H32	0.964973
O31	H33	0.963495
O34	H35	0.989250
O34	H36	0.958216
O37	H38	0.958794
O37	H39	0.998840
O40	H42	0.957811
O40	H41	0.987387
O43	H45	0.996575
O43	H44	0.958681
O46	H48	0.992942
O46	H47	0.971030
O49	H51	0.991262
O49	H50	0.969239
O52	H53	0.971756
O52	H54	0.969883
O55	H56	0.969059
O55	H57	0.976949
O58	H59	0.972434
O58	H60	0.971252
O61	H62	0.972638
O61	H63	0.981336

Total SCF energy

	Value	Units
Total Energy	-1602.01408680	Eh
Nuclear Repulsion	2608.08855980	Eh
Electronic Energy	-4210.10264661	Eh
One Electron Energy	-7415.46797992	Eh
Two Electron Energy	3205.36533331	Eh
Potential Energy	-3194.09168876	Eh
Kinetic Energy	1592.07760195	Eh
Virial Ratio	2.00624121

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70029	0.18079	-0.51950
y	0.95097	-0.16158	0.78939
z	-1.13135	0.21466	-0.91668
μ [Debye]			3.34642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.0140868	Eh
Dispersion correction	-0.03176165	Eh
Final Single Point Energy	-1601.8312217	Eh
Nuclear Repulsion	2608.0885598	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF11_orca
O	-1.087596	-3.702685	-0.514468
H	-1.998259	-3.386303	-0.646625
H	-0.972505	-3.753404	0.457982
H	-4.343038	-2.279342	-0.619749
H	-1.473755	0.836998	-4.619807
H	0.847785	-0.770908	-3.860875
O	-0.733830	-3.340598	2.167731
H	-0.719059	-4.031407	2.832846
O	-1.776046	0.897601	2.139934
H	-2.104194	1.455146	1.383428
H	0.124675	-2.823597	2.277226
H	-0.833867	0.713656	1.935555
O	-0.886324	0.553250	-3.917819
H	-1.453033	0.321639	-3.146963
O	-3.414727	-2.064942	-0.511172
H	-3.282367	-1.851223	0.468332
O	1.370540	-1.327383	-3.270488
H	0.846102	-1.341328	-2.438132
O	-2.556982	2.339040	0.073148
H	-1.904703	3.021604	-0.163895
H	-2.487976	1.654634	-0.614210
O	1.469335	-2.021209	2.404414
H	1.312668	-1.062322	2.300118
H	2.061377	-2.252443	1.667447
O	0.933001	0.620976	1.788539
H	1.186594	1.346861	2.387300
H	1.296347	0.867994	0.905722
O	-2.069581	0.092395	-1.556042
H	-1.235648	-0.221434	-1.152414
H	-2.703986	-0.618908	-1.325490
O	1.599841	-4.175445	-1.942575
H	0.695776	-4.296421	-1.627402
H	1.524464	-3.572481	-2.690185
O	-1.333751	2.816909	3.956257
H	-1.603538	2.051994	3.389842
H	-1.906552	3.540132	3.695378
O	-0.563541	4.157928	-0.687611
H	-0.749777	5.076790	-0.887519
H	0.258787	4.152939	-0.120585
O	3.556555	-0.479426	-1.951859
H	2.828119	-0.723787	-2.571498
H	4.351454	-0.380834	-2.477546
O	1.184012	2.983254	3.258207
H	1.734339	3.110159	4.032865
H	0.236902	3.007441	3.566969
O	2.053226	1.453518	-0.523762
H	2.759463	0.903417	-0.899872
H	1.515253	1.742724	-1.306585
O	0.126136	-1.365013	-0.884183
H	0.928652	-1.424800	-0.343925
H	-0.317413	-2.243866	-0.769365
O	0.700910	2.442482	-2.568612
H	0.129962	1.857576	-3.094218
H	0.131189	3.086425	-2.119717
O	2.716957	-2.431707	-0.047881
H	3.249622	-1.825783	-0.584760
H	2.440726	-3.148814	-0.651272
O	1.666173	4.018557	0.683219
H	1.536348	3.784466	1.618079
H	2.077897	3.236359	0.280769
O	-2.943254	-1.582928	1.964603
H	-2.212316	-2.181782	2.195215
H	-2.594713	-0.675452	2.098121

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980550
O1	H2	0.973073
H4	O15	0.958915
H5	O13	0.958319
H6	O17	0.965139
O7	H11	1.008122
O7	H8	0.959069
O9	H12	0.981482
O9	H10	0.995409
O13	H14	0.984389
O15	H16	1.011248
O17	H18	0.983893
O19	H20	0.973422
O19	H21	0.972437
O22	H24	0.973192
O22	H23	0.977183
O25	H26	0.974543
O25	H27	0.986106
O28	H29	0.978186
O28	H30	0.980600
O31	H32	0.965040
O31	H33	0.963415
O34	H35	0.989296
O34	H36	0.958755
O37	H38	0.958621
O37	H39	0.998883
O40	H42	0.958087
O40	H41	0.987058
O43	H45	0.996462
O43	H44	0.958676
O46	H48	0.992908
O46	H47	0.971000
O49	H51	0.991111
O49	H50	0.969270
O52	H53	0.971781
O52	H54	0.969923
O55	H56	0.969079
O55	H57	0.977050
O58	H59	0.972428
O58	H60	0.971245
O61	H62	0.972666
O61	H63	0.981234

Total SCF energy

	Value	Units
Total Energy	-1602.01404456	Eh
Nuclear Repulsion	2607.78038966	Eh
Electronic Energy	-4209.79443423	Eh
One Electron Energy	-7414.84698160	Eh
Two Electron Energy	3205.05254737	Eh
Potential Energy	-3194.09119863	Eh
Kinetic Energy	1592.07715407	Eh
Virial Ratio	2.00624146

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70277	0.18124	-0.52153
y	0.94321	-0.15976	0.78345
z	-1.13082	0.21463	-0.91619
μ [Debye]			3.33858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01404456	Eh
Dispersion correction	-0.03175377	Eh
Final Single Point Energy	-1601.83123263	Eh
Nuclear Repulsion	2607.78038966	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF11_orca
O	-1.087552	-3.704600	-0.512109
H	-1.998071	-3.389204	-0.646240
H	-0.974559	-3.753317	0.461071
H	-4.341521	-2.279571	-0.622938
H	-1.470775	0.832322	-4.622781
H	0.847446	-0.773773	-3.859659
O	-0.736339	-3.339289	2.171469
H	-0.720605	-4.029232	2.836975
O	-1.776667	0.898582	2.139114
H	-2.106089	1.458138	1.384901
H	0.120802	-2.820859	2.281535
H	-0.835139	0.715077	1.932126
O	-0.883045	0.552292	-3.920171
H	-1.449679	0.320972	-3.149052
O	-3.413460	-2.064802	-0.514506
H	-3.281881	-1.852316	0.465214
O	1.369806	-1.330854	-3.269932
H	0.845881	-1.342256	-2.437190
O	-2.557692	2.341774	0.072400
H	-1.905166	3.023557	-0.165644
H	-2.488983	1.656395	-0.613734
O	1.468774	-2.019681	2.406989
H	1.311993	-1.060872	2.301082
H	2.059146	-2.252639	1.668974
O	0.933490	0.621733	1.785777
H	1.186141	1.347817	2.384407
H	1.295983	0.869963	0.903248
O	-2.067521	0.091823	-1.556571
H	-1.234617	-0.221060	-1.151283
H	-2.701585	-0.619936	-1.327442
O	1.599628	-4.177090	-1.942496
H	0.695718	-4.298473	-1.626915
H	1.524919	-3.574860	-2.690493
O	-1.330958	2.809501	3.963161
H	-1.601890	2.047007	3.393768
H	-1.907043	3.534389	3.710023
O	-0.565462	4.159114	-0.687949
H	-0.751269	5.078025	-0.886352
H	0.256671	4.153597	-0.120961
O	3.555860	-0.478955	-1.955037
H	2.826642	-0.723207	-2.572491
H	4.350000	-0.380143	-2.482916
O	1.184992	2.981445	3.257370
H	1.735579	3.105218	4.032327
H	0.238718	3.004462	3.567528
O	2.054949	1.456276	-0.525592
H	2.760369	0.905515	-0.901942
H	1.516193	1.746237	-1.307158
O	0.128163	-1.366315	-0.881545
H	0.932694	-1.429056	-0.344449
H	-0.316250	-2.244324	-0.767437
O	0.700422	2.446391	-2.570813
H	0.130983	1.860591	-3.097166
H	0.129008	3.089747	-2.123099
O	2.714970	-2.431108	-0.048240
H	3.248827	-1.824751	-0.583563
H	2.440275	-3.148669	-0.651976
O	1.665991	4.020370	0.683381
H	1.536776	3.785908	1.618316
H	2.078302	3.238439	0.280913
O	-2.943891	-1.581119	1.963365
H	-2.213511	-2.179923	2.196274
H	-2.596065	-0.673507	2.096408

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980928
O1	H2	0.972888
H4	O15	0.958739
H5	O13	0.957864
H6	O17	0.964872
O7	H11	1.007757
O7	H8	0.958732
O9	H12	0.981322
O9	H10	0.995218
O13	H14	0.984483
O15	H16	1.011096
O17	H18	0.983914
O19	H20	0.973285
O19	H21	0.972237
O22	H24	0.973383
O22	H23	0.977298
O25	H26	0.974366
O25	H27	0.985838
O28	H29	0.977693
O28	H30	0.980377
O31	H32	0.965080
O31	H33	0.963204
O34	H35	0.989449
O34	H36	0.959904
O37	H38	0.958272
O37	H39	0.998703
O40	H42	0.958686
O40	H41	0.986239
O43	H45	0.996073
O43	H44	0.958657
O46	H48	0.992563
O46	H47	0.970873
O49	H51	0.990668
O49	H50	0.969370
O52	H54	0.969984
O52	H53	0.971838
O55	H56	0.969145
O55	H57	0.977163
O58	H59	0.972508
O58	H60	0.971286
O61	H62	0.972763
O61	H63	0.981042

Total SCF energy

	Value	Units
Total Energy	-1602.01401062	Eh
Nuclear Repulsion	2607.33513649	Eh
Electronic Energy	-4209.34914712	Eh
One Electron Energy	-7413.96389141	Eh
Two Electron Energy	3204.61474430	Eh
Potential Energy	-3194.09289107	Eh
Kinetic Energy	1592.07888045	Eh
Virial Ratio	2.00624035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71129	0.18386	-0.52743
y	0.94095	-0.15921	0.78173
z	-1.12695	0.21455	-0.91240
μ [Debye]			3.33524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01401062	Eh
Dispersion correction	-0.03174032	Eh
Final Single Point Energy	-1601.83124363	Eh
Nuclear Repulsion	2607.33513649	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF11_orca
O	-1.087163	-3.706525	-0.510292
H	-1.997339	-3.390615	-0.645224
H	-0.974549	-3.753832	0.462932
H	-4.340935	-2.279349	-0.625064
H	-1.468564	0.828548	-4.624856
H	0.845739	-0.775213	-3.858992
O	-0.738109	-3.337751	2.174039
H	-0.722982	-4.027627	2.839720
O	-1.777365	0.899608	2.138621
H	-2.106759	1.459628	1.384869
H	0.119997	-2.821161	2.283359
H	-0.836144	0.715472	1.930977
O	-0.880654	0.551253	-3.921183
H	-1.447274	0.320428	-3.150017
O	-3.412814	-2.064866	-0.516212
H	-3.281964	-1.852406	0.463382
O	1.368950	-1.332380	-3.269963
H	0.845548	-1.344634	-2.436897
O	-2.558613	2.343277	0.071834
H	-1.905937	3.025228	-0.165645
H	-2.489308	1.658108	-0.614323
O	1.468006	-2.018125	2.408315
H	1.311194	-1.059537	2.300736
H	2.058480	-2.252038	1.670820
O	0.932794	0.622715	1.783566
H	1.186082	1.348732	2.382079
H	1.296722	0.869801	0.901343
O	-2.066237	0.092007	-1.557190
H	-1.233348	-0.220215	-1.151521
H	-2.699867	-0.620396	-1.328786
O	1.599865	-4.178027	-1.941997
H	0.696245	-4.299677	-1.625743
H	1.524643	-3.576217	-2.690299
O	-1.329394	2.804787	3.968213
H	-1.601040	2.044471	3.396292
H	-1.906680	3.530085	3.719850
O	-0.566654	4.160345	-0.688021
H	-0.752843	5.079492	-0.885263
H	0.255568	4.154642	-0.121395
O	3.555840	-0.478440	-1.956572
H	2.826060	-0.723537	-2.573077
H	4.349167	-0.379596	-2.485477
O	1.185380	2.980623	3.257263
H	1.737332	3.101458	4.031763
H	0.239866	3.001827	3.569723
O	2.055770	1.458582	-0.527405
H	2.760771	0.907266	-0.903667
H	1.517199	1.748736	-1.308788
O	0.129410	-1.367455	-0.880137
H	0.935137	-1.431916	-0.344776
H	-0.315629	-2.244942	-0.765993
O	0.700336	2.449247	-2.572871
H	0.131525	1.862722	-3.098967
H	0.128146	3.091425	-2.124583
O	2.713407	-2.430385	-0.048666
H	3.248795	-1.825104	-0.583594
H	2.439843	-3.148864	-0.651873
O	1.665501	4.021807	0.683409
H	1.536517	3.786695	1.618167
H	2.078526	3.240462	0.280562
O	-2.945125	-1.579974	1.962308
H	-2.215473	-2.179165	2.196359
H	-2.596788	-0.672570	2.095178

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H3	0.980859
O1	H2	0.972844
H4	O15	0.958781
H5	O13	0.957959
H6	O17	0.964956
O7	H11	1.007552
O7	H8	0.958796
O9	H12	0.981284
O9	H10	0.995121
O13	H14	0.984396
O15	H16	1.010874
O17	H18	0.983920
O19	H20	0.973365
O19	H21	0.972148
O22	H24	0.973280
O22	H23	0.977269
O25	H26	0.974409
O25	H27	0.985806
O28	H30	0.980395
O28	H29	0.977627
O31	H32	0.965062
O31	H33	0.963218
O34	H35	0.989427
O34	H36	0.959688
O37	H38	0.958333
O37	H39	0.998572
O40	H42	0.958581
O40	H41	0.986271
O43	H45	0.996031
O43	H44	0.958698
O46	H48	0.992375
O46	H47	0.970850
O49	H50	0.969517
O49	H51	0.990491
O52	H53	0.971769
O52	H54	0.969926
O55	H56	0.969099
O55	H57	0.977194
O58	H59	0.972464
O58	H60	0.971275
O61	H62	0.972729
O61	H63	0.981007

Total SCF energy

	Value	Units
Total Energy	-1602.01398472	Eh
Nuclear Repulsion	2607.00047139	Eh
Electronic Energy	-4209.01445610	Eh
One Electron Energy	-7413.29795560	Eh
Two Electron Energy	3204.28349950	Eh
Potential Energy	-3194.09202587	Eh
Kinetic Energy	1592.07804115	Eh
Virial Ratio	2.00624086

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70800	0.18294	-0.52505
y	0.92889	-0.15626	0.77262
z	-1.12438	0.21493	-0.90945
μ [Debye]			3.31383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01398472	Eh
Dispersion correction	-0.03172988	Eh
Final Single Point Energy	-1601.83125011	Eh
Nuclear Repulsion	2607.00047139	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF11_orca
O	-1.085435	-3.714750	-0.503325
H	-1.994215	-3.396634	-0.641830
H	-0.974908	-3.757605	0.469815
H	-4.338159	-2.277867	-0.633191
H	-1.459253	0.813115	-4.633099
H	0.838931	-0.780449	-3.856506
O	-0.744536	-3.333395	2.182645
H	-0.729220	-4.019973	2.852280
O	-1.779528	0.903172	2.136778
H	-2.109418	1.464505	1.384502
H	0.112166	-2.815342	2.290080
H	-0.839245	0.717463	1.926411
O	-0.870863	0.546455	-3.924992
H	-1.437612	0.318562	-3.153490
O	-3.409319	-2.066163	-0.523068
H	-3.280993	-1.849025	0.455004
O	1.364542	-1.338947	-3.270067
H	0.844287	-1.352224	-2.435104
O	-2.562070	2.348485	0.069853
H	-1.909162	3.031431	-0.165545
H	-2.490290	1.664190	-0.616565
O	1.464868	-2.012808	2.413603
H	1.307792	-1.055124	2.298914
H	2.055968	-2.250392	1.678573
O	0.931065	0.625118	1.774477
H	1.184703	1.351590	2.372693
H	1.294621	0.871826	0.891998
O	-2.059825	0.092692	-1.560302
H	-1.227737	-0.216938	-1.151197
H	-2.693245	-0.620341	-1.332453
O	1.600883	-4.181951	-1.938984
H	0.698154	-4.304459	-1.620744
H	1.523493	-3.582085	-2.688819
O	-1.322163	2.784957	3.988904
H	-1.597111	2.033846	3.406488
H	-1.903964	3.511645	3.759750
O	-0.571239	4.165499	-0.688326
H	-0.759187	5.085602	-0.881173
H	0.250924	4.159152	-0.122513
O	3.554977	-0.477094	-1.962300
H	2.823230	-0.725705	-2.575834
H	4.345183	-0.377809	-2.494794
O	1.187730	2.976052	3.257462
H	1.744280	3.087188	4.030284
H	0.244514	2.992544	3.577014
O	2.059187	1.467712	-0.534799
H	2.762131	0.914263	-0.911619
H	1.520819	1.758668	-1.315329
O	0.134210	-1.372642	-0.874855
H	0.944665	-1.443646	-0.346253
H	-0.313266	-2.248073	-0.759910
O	0.700511	2.460608	-2.581200
H	0.133850	1.871317	-3.105972
H	0.125778	3.098471	-2.130479
O	2.708674	-2.427930	-0.049909
H	3.248551	-1.826233	-0.583959
H	2.438366	-3.149135	-0.651451
O	1.663263	4.027799	0.683710
H	1.534272	3.789665	1.617490
H	2.078087	3.248561	0.278866
O	-2.950404	-1.576118	1.957591
H	-2.222193	-2.175396	2.195274
H	-2.601358	-0.668902	2.090129

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.972760
O1	H3	0.980334
H4	O15	0.959004
H5	O13	0.958502
H6	O17	0.965452
O7	H11	1.006906
O7	H8	0.959185
O9	H12	0.981262
O9	H10	0.994908
O13	H14	0.984050
O15	H16	1.010070
O17	H18	0.983872
O19	H20	0.973713
O19	H21	0.971896
O22	H24	0.972684
O22	H23	0.977233
O25	H26	0.974657
O25	H27	0.985803
O28	H30	0.980588
O28	H29	0.977552
O31	H33	0.963370
O31	H32	0.964989
O34	H35	0.989430
O34	H36	0.958686
O37	H38	0.958699
O37	H39	0.998066
O40	H42	0.958036
O40	H41	0.986755
O43	H44	0.958829
O43	H45	0.996013
O46	H47	0.970788
O46	H48	0.991828
O49	H50	0.970206
O49	H51	0.989862
O52	H53	0.971470
O52	H54	0.969710
O55	H56	0.968873
O55	H57	0.977270
O58	H59	0.972261
O58	H60	0.971179
O61	H63	0.981040
O61	H62	0.972583

Total SCF energy

	Value	Units
Total Energy	-1602.01387890	Eh
Nuclear Repulsion	2605.71588730	Eh
Electronic Energy	-4207.72976620	Eh
One Electron Energy	-7410.72944993	Eh
Two Electron Energy	3202.99968374	Eh
Potential Energy	-3194.08759248	Eh
Kinetic Energy	1592.07371358	Eh
Virial Ratio	2.00624353

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71153	0.18297	-0.52855
y	0.91289	-0.15053	0.76236
z	-1.11375	0.21736	-0.89638
μ [Debye]			3.27888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.0138789	Eh
Dispersion correction	-0.0316936	Eh
Final Single Point Energy	-1601.83125997	Eh
Nuclear Repulsion	2605.7158873	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF11_orca
O	-1.085479	-3.714926	-0.501976
H	-1.994496	-3.398057	-0.641983
H	-0.976899	-3.759138	0.471271
H	-4.336341	-2.277229	-0.636272
H	-1.457969	0.810561	-4.633538
H	0.837003	-0.780078	-3.855032
O	-0.745008	-3.331729	2.183579
H	-0.731370	-4.017811	2.853568
O	-1.779402	0.903304	2.136324
H	-2.110238	1.465247	1.384776
H	0.112988	-2.815946	2.290746
H	-0.839208	0.718447	1.924852
O	-0.869466	0.546067	-3.925023
H	-1.436079	0.317968	-3.153307
O	-3.407857	-2.065098	-0.524352
H	-3.281178	-1.849716	0.454437
O	1.363471	-1.338965	-3.269817
H	0.843690	-1.354338	-2.434612
O	-2.561933	2.348304	0.069857
H	-1.910147	3.031932	-0.166262
H	-2.490252	1.664289	-0.616880
O	1.463898	-2.010756	2.413804
H	1.306588	-1.053320	2.297196
H	2.056281	-2.249285	1.680136
O	0.929810	0.625613	1.772360
H	1.184564	1.351188	2.371164
H	1.293291	0.872637	0.889990
O	-2.057382	0.093515	-1.560314
H	-1.225964	-0.217189	-1.150746
H	-2.691422	-0.619283	-1.333532
O	1.601070	-4.183107	-1.937300
H	0.698128	-4.305411	-1.619496
H	1.523599	-3.583359	-2.687212
O	-1.319894	2.780887	3.991284
H	-1.597147	2.032014	3.407286
H	-1.903116	3.508334	3.767148
O	-0.571992	4.166204	-0.688218
H	-0.760274	5.086053	-0.881421
H	0.249828	4.160399	-0.121953
O	3.552988	-0.476590	-1.962567
H	2.822573	-0.728020	-2.576449
H	4.343799	-0.377669	-2.494540
O	1.188322	2.974737	3.257408
H	1.746657	3.085081	4.028962
H	0.245890	2.990168	3.579008
O	2.058398	1.468769	-0.536155
H	2.761795	0.915206	-0.912105
H	1.521914	1.760333	-1.317791
O	0.135069	-1.373217	-0.873853
H	0.946250	-1.445552	-0.346546
H	-0.312711	-2.248573	-0.759384
O	0.700307	2.462753	-2.582097
H	0.134413	1.873237	-3.107448
H	0.125138	3.100821	-2.132258
O	2.709221	-2.427833	-0.049715
H	3.248163	-1.825291	-0.583823
H	2.439686	-3.149042	-0.651618
O	1.662157	4.028073	0.683733
H	1.533984	3.789830	1.617565
H	2.077875	3.249456	0.278605
O	-2.951241	-1.575227	1.956428
H	-2.223291	-2.174541	2.195009
H	-2.602308	-0.668112	2.089788

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.972790
O1	H3	0.980283
H4	O15	0.958962
H5	O13	0.958273
H6	O17	0.965401
O7	H11	1.006814
O7	H8	0.959051
O9	H12	0.981253
O9	H10	0.995016
O13	H14	0.984187
O15	H16	1.010181
O17	H18	0.983858
O19	H20	0.973614
O19	H21	0.971917
O22	H24	0.972668
O22	H23	0.977255
O25	H26	0.974641
O25	H27	0.985757
O28	H30	0.980570
O28	H29	0.977517
O31	H33	0.963363
O31	H32	0.965019
O34	H35	0.989310
O34	H36	0.958939
O37	H38	0.958593
O37	H39	0.998037
O40	H42	0.958208
O40	H41	0.986699
O43	H44	0.958754
O43	H45	0.995913
O46	H47	0.970844
O46	H48	0.991857
O49	H50	0.970206
O49	H51	0.989878
O52	H53	0.971472
O52	H54	0.969693
O55	H56	0.968910
O55	H57	0.977281
O58	H59	0.972230
O58	H60	0.971182
O61	H63	0.981018
O61	H62	0.972630

Total SCF energy

	Value	Units
Total Energy	-1602.01391456	Eh
Nuclear Repulsion	2605.91260456	Eh
Electronic Energy	-4207.92651912	Eh
One Electron Energy	-7411.14630188	Eh
Two Electron Energy	3203.21978276	Eh
Potential Energy	-3194.09016125	Eh
Kinetic Energy	1592.07624669	Eh
Virial Ratio	2.00624195

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71285	0.18284	-0.53001
y	0.90285	-0.14773	0.75512
z	-1.11493	0.21894	-0.89599
μ [Debye]			3.26887

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01391456	Eh
Dispersion correction	-0.03169429	Eh
Final Single Point Energy	-1601.83126107	Eh
Nuclear Repulsion	2605.91260456	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF11_orca
O	-1.085479	-3.714926	-0.501976
H	-1.994496	-3.398057	-0.641983
H	-0.976899	-3.759138	0.471271
H	-4.336341	-2.277229	-0.636272
H	-1.457969	0.810561	-4.633538
H	0.837003	-0.780078	-3.855032
O	-0.745008	-3.331729	2.183579
H	-0.731370	-4.017811	2.853568
O	-1.779402	0.903304	2.136324
H	-2.110238	1.465247	1.384776
H	0.112988	-2.815946	2.290746
H	-0.839208	0.718447	1.924852
O	-0.869466	0.546067	-3.925023
H	-1.436079	0.317968	-3.153307
O	-3.407857	-2.065098	-0.524352
H	-3.281178	-1.849716	0.454437
O	1.363471	-1.338965	-3.269817
H	0.843690	-1.354338	-2.434612
O	-2.561933	2.348304	0.069857
H	-1.910147	3.031932	-0.166262
H	-2.490252	1.664289	-0.616880
O	1.463898	-2.010756	2.413804
H	1.306588	-1.053320	2.297196
H	2.056281	-2.249285	1.680136
O	0.929810	0.625613	1.772360
H	1.184564	1.351188	2.371164
H	1.293291	0.872637	0.889990
O	-2.057382	0.093515	-1.560314
H	-1.225964	-0.217189	-1.150746
H	-2.691422	-0.619283	-1.333532
O	1.601070	-4.183107	-1.937300
H	0.698128	-4.305411	-1.619496
H	1.523599	-3.583359	-2.687212
O	-1.319894	2.780887	3.991284
H	-1.597147	2.032014	3.407286
H	-1.903116	3.508334	3.767148
O	-0.571992	4.166204	-0.688218
H	-0.760274	5.086053	-0.881421
H	0.249828	4.160399	-0.121953
O	3.552988	-0.476590	-1.962567
H	2.822573	-0.728020	-2.576449
H	4.343799	-0.377669	-2.494540
O	1.188322	2.974737	3.257408
H	1.746657	3.085081	4.028962
H	0.245890	2.990168	3.579008
O	2.058398	1.468769	-0.536155
H	2.761795	0.915206	-0.912105
H	1.521914	1.760333	-1.317791
O	0.135069	-1.373217	-0.873853
H	0.946250	-1.445552	-0.346546
H	-0.312711	-2.248573	-0.759384
O	0.700307	2.462753	-2.582097
H	0.134413	1.873237	-3.107448
H	0.125138	3.100821	-2.132258
O	2.709221	-2.427833	-0.049715
H	3.248163	-1.825291	-0.583823
H	2.439686	-3.149042	-0.651618
O	1.662157	4.028073	0.683733
H	1.533984	3.789830	1.617565
H	2.077875	3.249456	0.278605
O	-2.951241	-1.575227	1.956428
H	-2.223291	-2.174541	2.195009
H	-2.602308	-0.668112	2.089788

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.972790
O1	H3	0.980283
H4	O15	0.958962
H5	O13	0.958273
H6	O17	0.965401
O7	H11	1.006814
O7	H8	0.959051
O9	H12	0.981253
O9	H10	0.995016
O13	H14	0.984187
O15	H16	1.010181
O17	H18	0.983858
O19	H20	0.973614
O19	H21	0.971917
O22	H24	0.972668
O22	H23	0.977255
O25	H26	0.974641
O25	H27	0.985757
O28	H30	0.980570
O28	H29	0.977517
O31	H33	0.963363
O31	H32	0.965019
O34	H35	0.989310
O34	H36	0.958939
O37	H38	0.958593
O37	H39	0.998037
O40	H42	0.958208
O40	H41	0.986699
O43	H44	0.958754
O43	H45	0.995913
O46	H47	0.970844
O46	H48	0.991857
O49	H50	0.970206
O49	H51	0.989878
O52	H53	0.971472
O52	H54	0.969693
O55	H56	0.968910
O55	H57	0.977281
O58	H59	0.972230
O58	H60	0.971182
O61	H63	0.981018
O61	H62	0.972630

Total SCF energy

	Value	Units
Total Energy	-1602.01391758	Eh
Nuclear Repulsion	2605.91260456	Eh
Electronic Energy	-4207.92652214	Eh
One Electron Energy	-7411.14565513	Eh
Two Electron Energy	3203.21913299	Eh
Potential Energy	-3194.09033065	Eh
Kinetic Energy	1592.07641306	Eh
Virial Ratio	2.00624185

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71285	0.18286	-0.52999
y	0.90285	-0.14765	0.75520
z	-1.11493	0.21903	-0.89590
μ [Debye]			3.26881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01391758	Eh
Dispersion correction	-0.03169429	Eh
Final Single Point Energy	-1601.83126409	Eh
Nuclear Repulsion	2605.91260456	Eh

Report data

This HTML file

Title:	/21H2O/21-agua/Neutral/gas CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495565
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42O21
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges