/21H2O/21-agua/Neutral/gas CONF57

Title:	/21H2O/21-agua/Neutral/gas CONF57_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495656
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 )

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF57_orca
O	-0.456926	-1.505220	2.190110
H	-0.454929	-0.964832	1.366322
H	-1.063790	-1.032220	2.783267
H	3.023334	-1.458512	1.669981
H	-2.381237	2.267356	0.784069
H	-2.254313	3.697003	-2.507422
O	0.524665	4.668829	-0.744745
H	-0.261223	4.318964	-1.200319
O	-1.898614	-2.927501	-1.860214
H	-2.470947	-3.423213	-2.449366
H	1.254852	4.148951	-1.089711
H	-1.091705	-3.511630	-1.686148
O	-2.455747	1.784745	-0.059602
H	-1.714902	1.127723	-0.026109
O	3.402830	-2.083013	0.980484
H	4.208916	-2.445208	1.353668
O	-1.545454	3.302807	-1.996126
H	-1.968895	2.746775	-1.285523
O	0.441102	1.719959	-3.193257
H	0.096665	0.812984	-3.097278
H	-0.276218	2.299224	-2.880733
O	3.589183	-0.922142	-1.492781
H	3.584869	-1.271406	-0.577523
H	3.262176	-0.011568	-1.459768
O	-2.449121	0.234874	3.362316
H	-3.126607	0.012549	2.643102
H	-2.864636	0.036329	4.204042
O	1.943857	-2.376442	-2.850639
H	2.630927	-1.852868	-2.339914
H	2.292839	-2.504403	-3.734474
O	-2.936801	-2.606437	0.711789
H	-2.641379	-2.707423	-0.212257
H	-2.128082	-2.575055	1.235542
O	-2.016701	2.757931	2.543924
H	-2.655301	3.324444	2.980728
H	-2.096805	1.870601	2.967713
O	2.556672	1.896369	-1.681112
H	1.756234	1.829933	-2.281173
H	3.253932	2.309950	-2.193541
O	-0.377393	0.124849	0.062708
H	-0.220754	-0.255607	-0.833667
H	0.404214	0.679063	0.317266
O	1.113999	-3.805175	1.075763
H	1.949478	-3.314452	1.007779
H	0.531494	-3.237788	1.594945
O	1.666832	1.568040	0.934523
H	2.178779	1.807026	0.144252
H	1.314757	2.416319	1.335712
O	2.266351	-0.485517	2.655365
H	2.158414	0.340364	2.143505
H	1.369138	-0.848497	2.725591
O	0.608599	3.757043	1.852570
H	-0.276345	3.514213	2.162373
H	0.491048	4.241013	1.010835
O	-0.230617	-0.845397	-2.445658
H	0.556212	-1.396141	-2.660245
H	-0.978561	-1.475297	-2.400772
O	0.251982	-4.265868	-1.439064
H	0.939363	-3.808927	-1.946419
H	0.533485	-4.182631	-0.498069
O	-4.039277	-0.283446	1.416052
H	-3.780745	0.356808	0.738590
H	-3.735706	-1.164812	1.085117

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	0.971518
O1	H2	0.985216
H4	O15	1.004701
H5	O13	0.974806
H6	O17	0.958799
O7	H11	0.960441
O7	H8	0.973434
O9	H12	1.011241
O9	H10	0.959372
O13	H14	0.990783
O15	H16	0.959284
O17	H18	0.996710
O19	H20	0.974912
O19	H21	0.973533
O22	H23	0.979643
O22	H24	0.968075
O25	H27	0.959466
O25	H26	1.012761
O28	H29	1.003511
O28	H30	0.958815
O31	H33	0.964017
O31	H32	0.975363
O34	H36	0.986594
O34	H35	0.958929
O37	H38	1.002591
O37	H39	0.959064
O40	H41	0.986291
O40	H42	0.991394
O43	H44	0.971317
O43	H45	0.964775
O46	H47	0.971459
O46	H48	1.002241
O49	H51	0.970401
O49	H50	0.977615
O52	H54	0.978040
O52	H53	0.968540
O55	H57	0.978881
O55	H56	0.984107
O58	H59	0.968864
O58	H60	0.985720
O61	H63	0.989181
O61	H62	0.967326

Total SCF energy

	Value	Units
Total Energy	-1602.01416616	Eh
Nuclear Repulsion	2597.21118398	Eh
Electronic Energy	-4199.22535014	Eh
One Electron Energy	-7392.81095779	Eh
Two Electron Energy	3193.58560765	Eh
Potential Energy	-3194.12610917	Eh
Kinetic Energy	1592.11194301	Eh
Virial Ratio	2.00621955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47511	-0.01228	-0.48739
y	1.07917	-0.04374	1.03544
z	-0.95792	0.12649	-0.83143
μ [Debye]			3.59550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01416616	Eh
Dispersion correction	-0.03125642	Eh
Final Single Point Energy	-1601.83446836	Eh
Nuclear Repulsion	2597.21118398	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF57_orca
O	-0.460654	-1.508121	2.188046
H	-0.453450	-0.965731	1.365628
H	-1.060178	-1.029059	2.783831
H	3.026284	-1.453658	1.666695
H	-2.381718	2.267835	0.784058
H	-2.253754	3.698883	-2.506905
O	0.525975	4.669078	-0.744011
H	-0.259739	4.319226	-1.199743
O	-1.899092	-2.928192	-1.859851
H	-2.470420	-3.425389	-2.448746
H	1.256217	4.149159	-1.088894
H	-1.091559	-3.511076	-1.684090
O	-2.456533	1.785601	-0.059788
H	-1.715544	1.128744	-0.026944
O	3.402728	-2.084015	0.980836
H	4.209434	-2.444509	1.354310
O	-1.545195	3.304211	-1.995591
H	-1.968919	2.746525	-1.286405
O	0.440496	1.719892	-3.193961
H	0.096204	0.812984	-3.097629
H	-0.276416	2.299161	-2.880515
O	3.589359	-0.922345	-1.492331
H	3.584963	-1.271829	-0.577187
H	3.262218	-0.011887	-1.459274
O	-2.449419	0.234664	3.362113
H	-3.127797	0.014685	2.643064
H	-2.864939	0.036430	4.203908
O	1.943897	-2.376548	-2.850253
H	2.630857	-1.851405	-2.341025
H	2.292275	-2.505504	-3.734163
O	-2.936219	-2.605698	0.712727
H	-2.642112	-2.710425	-0.211412
H	-2.126673	-2.575782	1.235296
O	-2.016980	2.758164	2.543800
H	-2.655471	3.324127	2.981498
H	-2.095869	1.870565	2.967397
O	2.556771	1.893999	-1.682275
H	1.754703	1.835202	-2.280967
H	3.254004	2.309640	-2.193102
O	-0.378583	0.124709	0.062243
H	-0.221686	-0.255616	-0.834173
H	0.402022	0.680406	0.316440
O	1.113573	-3.804876	1.076929
H	1.949705	-3.315194	1.009138
H	0.531361	-3.237065	1.595575
O	1.666781	1.567118	0.934143
H	2.177836	1.806733	0.143478
H	1.314548	2.415029	1.336252
O	2.265126	-0.486703	2.655112
H	2.157870	0.340063	2.144530
H	1.367616	-0.849135	2.724910
O	0.609420	3.756135	1.853257
H	-0.275927	3.513868	2.162436
H	0.492781	4.240785	1.011756
O	-0.231367	-0.845546	-2.446395
H	0.556358	-1.395276	-2.660280
H	-0.978340	-1.476503	-2.401035
O	0.252464	-4.265919	-1.438733
H	0.939370	-3.809295	-1.946976
H	0.535969	-4.183980	-0.498299
O	-4.039327	-0.283766	1.415757
H	-3.781047	0.356063	0.737748
H	-3.737157	-1.165427	1.084280

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	0.971540
O1	H2	0.985196
H4	O15	1.004720
H5	O13	0.974794
H6	O17	0.958782
O7	H11	0.960476
O7	H8	0.973363
O9	H12	1.011314
O9	H10	0.959384
O13	H14	0.990760
O15	H16	0.959278
O17	H18	0.996745
O19	H20	0.974833
O19	H21	0.973532
O22	H23	0.979616
O22	H24	0.968012
O25	H27	0.959465
O25	H26	1.012728
O28	H29	1.003495
O28	H30	0.958798
O31	H33	0.964022
O31	H32	0.975448
O34	H36	0.986656
O34	H35	0.958939
O37	H38	1.002598
O37	H39	0.959081
O40	H41	0.986319
O40	H42	0.991342
O43	H44	0.971340
O43	H45	0.964559
O46	H47	0.971465
O46	H48	1.002354
O49	H51	0.970440
O49	H50	0.977619
O52	H54	0.978067
O52	H53	0.968568
O55	H57	0.978843
O55	H56	0.984104
O58	H59	0.968843
O58	H60	0.985650
O61	H63	0.989197
O61	H62	0.967360

Total SCF energy

	Value	Units
Total Energy	-1602.01415938	Eh
Nuclear Repulsion	2597.14714836	Eh
Electronic Energy	-4199.16130774	Eh
One Electron Energy	-7392.68832623	Eh
Two Electron Energy	3193.52701849	Eh
Potential Energy	-3194.12491682	Eh
Kinetic Energy	1592.11075744	Eh
Virial Ratio	2.00622030

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45993	-0.01410	-0.47403
y	1.09762	-0.04687	1.05076
z	-0.95645	0.12711	-0.82934
μ [Debye]			3.60953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01415938	Eh
Dispersion correction	-0.03125395	Eh
Final Single Point Energy	-1601.83445846	Eh
Nuclear Repulsion	2597.14714836	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF57_orca
O	-0.458235	-1.506215	2.188839
H	-0.455234	-0.965470	1.365368
H	-1.062709	-1.031534	2.783026
H	3.025170	-1.456908	1.669051
H	-2.382421	2.267892	0.783966
H	-2.253227	3.699768	-2.506740
O	0.526593	4.669196	-0.743588
H	-0.259169	4.319445	-1.199319
O	-1.898892	-2.928962	-1.859743
H	-2.470270	-3.426086	-2.448647
H	1.256822	4.149418	-1.088681
H	-1.091131	-3.511674	-1.684631
O	-2.456688	1.785971	-0.060111
H	-1.716061	1.128753	-0.026812
O	3.403753	-2.082953	0.980542
H	4.210032	-2.444595	1.353819
O	-1.544853	3.304702	-1.995471
H	-1.968838	2.747976	-1.285698
O	0.440488	1.720215	-3.194109
H	0.095785	0.813395	-3.098262
H	-0.276171	2.299638	-2.880421
O	3.589272	-0.921792	-1.492692
H	3.585126	-1.271234	-0.577545
H	3.261588	-0.011519	-1.459743
O	-2.449495	0.235364	3.362115
H	-3.126742	0.012574	2.642833
H	-2.864893	0.036590	4.203841
O	1.943757	-2.376297	-2.850293
H	2.630688	-1.851796	-2.340344
H	2.292637	-2.505296	-3.733993
O	-2.937147	-2.606390	0.712528
H	-2.642283	-2.710003	-0.211464
H	-2.127916	-2.575719	1.235575
O	-2.017058	2.758454	2.543640
H	-2.655424	3.324578	2.981313
H	-2.096256	1.870923	2.967269
O	2.556153	1.896301	-1.681781
H	1.755429	1.830418	-2.281495
H	3.253420	2.309641	-2.194405
O	-0.378867	0.124792	0.061740
H	-0.222286	-0.255993	-0.834532
H	0.402206	0.679806	0.315768
O	1.114236	-3.804674	1.077287
H	1.950239	-3.314774	1.009510
H	0.531752	-3.237038	1.595791
O	1.666482	1.567231	0.933895
H	2.177872	1.806744	0.143430
H	1.314534	2.415207	1.336094
O	2.265680	-0.485914	2.655030
H	2.157868	0.340267	2.143709
H	1.368492	-0.848943	2.725267
O	0.609609	3.755964	1.853677
H	-0.275813	3.513809	2.162737
H	0.493105	4.240779	1.012260
O	-0.231899	-0.845512	-2.446895
H	0.555875	-1.395224	-2.660589
H	-0.978757	-1.476593	-2.401089
O	0.253007	-4.266192	-1.438456
H	0.939814	-3.809075	-1.946384
H	0.535735	-4.183673	-0.497866
O	-4.039399	-0.283892	1.415847
H	-3.781043	0.355806	0.737754
H	-3.737250	-1.165624	1.084411

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	0.971478
O1	H2	0.985149
H4	O15	1.004640
H5	O13	0.974797
H6	O17	0.958784
O7	H11	0.960465
O7	H8	0.973364
O9	H12	1.011284
O9	H10	0.959382
O13	H14	0.990743
O15	H16	0.959274
O17	H18	0.996737
O19	H20	0.974848
O19	H21	0.973515
O22	H23	0.979602
O22	H24	0.968018
O25	H27	0.959463
O25	H26	1.012751
O28	H29	1.003506
O28	H30	0.958793
O31	H33	0.964040
O31	H32	0.975419
O34	H36	0.986633
O34	H35	0.958940
O37	H38	1.002575
O37	H39	0.959070
O40	H41	0.986316
O40	H42	0.991285
O43	H44	0.971338
O43	H45	0.964544
O46	H47	0.971453
O46	H48	1.002345
O49	H51	0.970397
O49	H50	0.977572
O52	H54	0.978060
O52	H53	0.968571
O55	H57	0.978856
O55	H56	0.984092
O58	H59	0.968840
O58	H60	0.985624
O61	H63	0.989240
O61	H62	0.967353

Total SCF energy

	Value	Units
Total Energy	-1602.01413557	Eh
Nuclear Repulsion	2597.04353610	Eh
Electronic Energy	-4199.05767168	Eh
One Electron Energy	-7392.47776122	Eh
Two Electron Energy	3193.42008954	Eh
Potential Energy	-3194.12542778	Eh
Kinetic Energy	1592.11129220	Eh
Virial Ratio	2.00621994

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46837	-0.01391	-0.48227
y	1.07862	-0.04373	1.03489
z	-0.95711	0.12649	-0.83062
μ [Debye]			3.58882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01413557	Eh
Dispersion correction	-0.03125139	Eh
Final Single Point Energy	-1601.83446896	Eh
Nuclear Repulsion	2597.0435361	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF57_orca
O	-0.458606	-1.506449	2.188218
H	-0.455758	-0.965573	1.364825
H	-1.063147	-1.031992	2.782475
H	3.024958	-1.458013	1.669794
H	-2.382907	2.268430	0.783726
H	-2.251985	3.701556	-2.506189
O	0.528105	4.669398	-0.742795
H	-0.257981	4.320006	-1.198288
O	-1.898329	-2.930507	-1.859292
H	-2.469830	-3.427341	-2.448316
H	1.258028	4.149357	-1.088145
H	-1.090484	-3.513233	-1.685219
O	-2.457315	1.786634	-0.060417
H	-1.716926	1.129195	-0.027249
O	3.404769	-2.082539	0.980622
H	4.211207	-2.443820	1.353918
O	-1.544058	3.305615	-1.994965
H	-1.968695	2.749748	-1.284925
O	0.439818	1.720099	-3.194352
H	0.094865	0.813383	-3.098649
H	-0.276848	2.299751	-2.881092
O	3.589130	-0.921559	-1.492878
H	3.585487	-1.271026	-0.577712
H	3.261737	-0.011195	-1.459699
O	-2.449379	0.235081	3.361643
H	-3.127350	0.013989	2.642536
H	-2.864861	0.036756	4.203432
O	1.943511	-2.375943	-2.850295
H	2.630529	-1.852412	-2.339483
H	2.293027	-2.505159	-3.733719
O	-2.937675	-2.607651	0.712608
H	-2.642394	-2.709699	-0.211382
H	-2.128603	-2.575574	1.235816
O	-2.016986	2.758383	2.543616
H	-2.655140	3.324978	2.980985
H	-2.097195	1.870972	2.967261
O	2.555879	1.895061	-1.682541
H	1.754609	1.832762	-2.281868
H	3.253194	2.309591	-2.194153
O	-0.379702	0.124919	0.061098
H	-0.223476	-0.255527	-0.835339
H	0.402215	0.678465	0.315550
O	1.115357	-3.804857	1.078158
H	1.950883	-3.314356	1.009763
H	0.532356	-3.237078	1.596086
O	1.665980	1.567179	0.933385
H	2.177628	1.806345	0.142983
H	1.314599	2.415390	1.335541
O	2.265719	-0.485606	2.654863
H	2.157812	0.340024	2.142665
H	1.368771	-0.849281	2.724381
O	0.609949	3.755593	1.854367
H	-0.275553	3.513540	2.163260
H	0.493550	4.240618	1.013083
O	-0.232878	-0.846070	-2.447306
H	0.554537	-1.396090	-2.661273
H	-0.980014	-1.476832	-2.401684
O	0.254101	-4.266587	-1.437809
H	0.940878	-3.808598	-1.945022
H	0.535245	-4.183172	-0.496864
O	-4.039753	-0.284528	1.415804
H	-3.781873	0.355280	0.737661
H	-3.736396	-1.166006	1.084787

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	0.971453
O1	H2	0.985155
H4	O15	1.004613
H5	O13	0.974803
H6	O17	0.958791
O7	H11	0.960467
O7	H8	0.973386
O9	H12	1.011180
O9	H10	0.959378
O13	H14	0.990708
O15	H16	0.959279
O17	H18	0.996725
O19	H20	0.974826
O19	H21	0.973519
O22	H23	0.979627
O22	H24	0.968013
O25	H27	0.959462
O25	H26	1.012739
O28	H29	1.003498
O28	H30	0.958799
O31	H33	0.964040
O31	H32	0.975378
O34	H36	0.986614
O34	H35	0.958938
O37	H38	1.002551
O37	H39	0.959078
O40	H41	0.986278
O40	H42	0.991238
O43	H44	0.971274
O43	H45	0.964631
O46	H47	0.971452
O46	H48	1.002327
O49	H51	0.970365
O49	H50	0.977576
O52	H54	0.978037
O52	H53	0.968565
O55	H57	0.978854
O55	H56	0.984036
O58	H59	0.968856
O58	H60	0.985585
O61	H63	0.989243
O61	H62	0.967334

Total SCF energy

	Value	Units
Total Energy	-1602.01412080	Eh
Nuclear Repulsion	2596.94119581	Eh
Electronic Energy	-4198.95531661	Eh
One Electron Energy	-7392.27185895	Eh
Two Electron Energy	3193.31654235	Eh
Potential Energy	-3194.12601763	Eh
Kinetic Energy	1592.11189683	Eh
Virial Ratio	2.00621955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47159	-0.01325	-0.48484
y	1.08775	-0.04405	1.04371
z	-0.95656	0.12648	-0.83007
μ [Debye]			3.60669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.0141208	Eh
Dispersion correction	-0.03124848	Eh
Final Single Point Energy	-1601.83446945	Eh
Nuclear Repulsion	2596.94119581	Eh

JOB |

Atomic coordinates [Å]

63
/21H2O/21-agua/Neutral/gas CONF57_orca
O	-0.458606	-1.506449	2.188218
H	-0.455758	-0.965573	1.364825
H	-1.063147	-1.031992	2.782475
H	3.024958	-1.458013	1.669794
H	-2.382907	2.268430	0.783726
H	-2.251985	3.701556	-2.506189
O	0.528105	4.669398	-0.742795
H	-0.257981	4.320006	-1.198288
O	-1.898329	-2.930507	-1.859292
H	-2.469830	-3.427341	-2.448316
H	1.258028	4.149357	-1.088145
H	-1.090484	-3.513233	-1.685219
O	-2.457315	1.786634	-0.060417
H	-1.716926	1.129195	-0.027249
O	3.404769	-2.082539	0.980622
H	4.211207	-2.443820	1.353918
O	-1.544058	3.305615	-1.994965
H	-1.968695	2.749748	-1.284925
O	0.439818	1.720099	-3.194352
H	0.094865	0.813383	-3.098649
H	-0.276848	2.299751	-2.881092
O	3.589130	-0.921559	-1.492878
H	3.585487	-1.271026	-0.577712
H	3.261737	-0.011195	-1.459699
O	-2.449379	0.235081	3.361643
H	-3.127350	0.013989	2.642536
H	-2.864861	0.036756	4.203432
O	1.943511	-2.375943	-2.850295
H	2.630529	-1.852412	-2.339483
H	2.293027	-2.505159	-3.733719
O	-2.937675	-2.607651	0.712608
H	-2.642394	-2.709699	-0.211382
H	-2.128603	-2.575574	1.235816
O	-2.016986	2.758383	2.543616
H	-2.655140	3.324978	2.980985
H	-2.097195	1.870972	2.967261
O	2.555879	1.895061	-1.682541
H	1.754609	1.832762	-2.281868
H	3.253194	2.309591	-2.194153
O	-0.379702	0.124919	0.061098
H	-0.223476	-0.255527	-0.835339
H	0.402215	0.678465	0.315550
O	1.115357	-3.804857	1.078158
H	1.950883	-3.314356	1.009763
H	0.532356	-3.237078	1.596086
O	1.665980	1.567179	0.933385
H	2.177628	1.806345	0.142983
H	1.314599	2.415390	1.335541
O	2.265719	-0.485606	2.654863
H	2.157812	0.340024	2.142665
H	1.368771	-0.849281	2.724381
O	0.609949	3.755593	1.854367
H	-0.275553	3.513540	2.163260
H	0.493550	4.240618	1.013083
O	-0.232878	-0.846070	-2.447306
H	0.554537	-1.396090	-2.661273
H	-0.980014	-1.476832	-2.401684
O	0.254101	-4.266587	-1.437809
H	0.940878	-3.808598	-1.945022
H	0.535245	-4.183172	-0.496864
O	-4.039753	-0.284528	1.415804
H	-3.781873	0.355280	0.737661
H	-3.736396	-1.166006	1.084787

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	0.971453
O1	H2	0.985155
H4	O15	1.004613
H5	O13	0.974803
H6	O17	0.958791
O7	H11	0.960467
O7	H8	0.973386
O9	H12	1.011180
O9	H10	0.959378
O13	H14	0.990708
O15	H16	0.959279
O17	H18	0.996725
O19	H20	0.974826
O19	H21	0.973519
O22	H23	0.979627
O22	H24	0.968013
O25	H27	0.959462
O25	H26	1.012739
O28	H29	1.003498
O28	H30	0.958799
O31	H33	0.964040
O31	H32	0.975378
O34	H36	0.986614
O34	H35	0.958938
O37	H38	1.002551
O37	H39	0.959078
O40	H41	0.986278
O40	H42	0.991238
O43	H44	0.971274
O43	H45	0.964631
O46	H47	0.971452
O46	H48	1.002327
O49	H51	0.970365
O49	H50	0.977576
O52	H54	0.978037
O52	H53	0.968565
O55	H57	0.978854
O55	H56	0.984036
O58	H59	0.968856
O58	H60	0.985585
O61	H63	0.989243
O61	H62	0.967334

Total SCF energy

	Value	Units
Total Energy	-1602.01411895	Eh
Nuclear Repulsion	2596.94119581	Eh
Electronic Energy	-4198.95531476	Eh
One Electron Energy	-7392.27176012	Eh
Two Electron Energy	3193.31644536	Eh
Potential Energy	-3194.12590167	Eh
Kinetic Energy	1592.11178272	Eh
Virial Ratio	2.00621962

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.47159	-0.01322	-0.48481
y	1.08775	-0.04410	1.04366
z	-0.95656	0.12649	-0.83007
μ [Debye]			3.60656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1602.01411895	Eh
Dispersion correction	-0.03124848	Eh
Final Single Point Energy	-1601.8344676	Eh
Nuclear Repulsion	2596.94119581	Eh

Report data

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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