/20H2O/gas CONF36

Title:	/20H2O/gas CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497063
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H40O20
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]

60
/20H2O/gas CONF36_orca
O	0.274201	-2.689779	0.938276
H	0.900699	-2.919910	0.223746
H	-0.590456	-3.074938	0.684748
H	0.021994	-0.764037	4.017482
H	-0.023413	-1.028377	0.560105
H	-3.198891	-0.572648	0.791023
O	-1.265221	-1.451006	-4.020575
H	-1.556952	-1.786873	-4.870039
O	-0.727806	-3.471832	-2.529246
H	0.180171	-3.380859	-2.189799
H	-1.066285	-2.256803	-3.449022
H	-1.300281	-3.486078	-1.738215
O	-0.129985	-0.051993	0.498131
H	-0.899543	0.170363	1.081177
O	-0.672524	-0.123171	4.335650
H	-0.963875	-0.437157	5.192942
O	-3.461208	-1.176060	0.082464
H	-3.379751	-0.669950	-0.763168
O	0.888004	2.260910	3.657380
H	0.395937	1.571810	4.126578
H	0.204990	2.739111	3.153977
O	1.235613	-1.665365	3.389412
H	1.784763	-0.981460	2.971605
H	0.902529	-2.190431	2.641650
O	0.734992	0.278127	-3.765256
H	0.921062	0.711028	-4.600033
H	0.020232	-0.385305	-3.938399
O	2.060276	0.655515	1.868842
H	1.239656	0.439810	1.364487
H	1.767568	1.338474	2.525044
O	-2.127473	-3.344206	-0.121334
H	-2.660050	-2.486382	-0.025087
H	-2.711258	-4.059008	0.139421
O	-1.229581	3.220042	2.075706
H	-0.851570	3.462198	1.170278
H	-1.749512	3.975583	2.355737
O	1.786478	-3.004557	-1.316200
H	2.495508	-3.642022	-1.419354
H	2.170680	-2.111885	-1.565445
O	-2.134535	0.619265	2.110616
H	-1.783956	0.317878	2.971624
H	-1.994293	1.588721	2.097630
O	2.459945	3.923194	-0.554121
H	2.828505	3.025886	-0.448023
H	2.638287	4.169018	-1.464114
O	-0.673253	1.471510	-1.644667
H	-0.417285	0.855542	-0.921165
H	-0.119012	1.231581	-2.405675
O	3.433511	1.330227	-0.211896
H	4.372595	1.308651	-0.014732
H	2.968477	1.093250	0.646542
O	-3.044772	0.136134	-2.221090
H	-2.316499	0.756088	-2.028960
H	-2.667011	-0.458020	-2.882348
O	2.755987	-0.718469	-2.062689
H	2.131700	-0.326284	-2.695534
H	2.974551	-0.022951	-1.415885
O	-0.288080	3.810211	-0.237182
H	-0.478568	3.063783	-0.837379
H	0.682698	3.919974	-0.268897

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	0.977759
O1	H3	0.979926
H4	O15	0.997144
H5	O13	0.984136
H6	O17	0.966940
O7	H11	1.007749
O7	H8	0.958907
O9	H12	0.976555
O9	H10	0.973613
O13	H14	0.990759
O15	H16	0.958343
O17	H18	0.988876
O19	H21	0.973960
O19	H20	0.968058
O22	H24	0.972516
O22	H23	0.971522
O25	H26	0.958581
O25	H27	0.990456
O28	H29	0.987076
O28	H30	0.991318
O31	H32	1.014280
O31	H33	0.959031
O34	H36	0.958951
O34	H35	1.010610
O37	H39	1.003293
O37	H38	0.959023
O40	H42	0.979633
O40	H41	0.977279
O43	H45	0.959334
O43	H44	0.975835
O46	H48	0.971536
O46	H47	0.984069
O49	H51	1.004654
O49	H50	0.959801
O52	H53	0.975520
O52	H54	0.965911
O55	H57	0.974613
O55	H56	0.971615
O58	H59	0.976564
O58	H60	0.977478

Total SCF energy

	Value	Units
Total Energy	-1525.73090156	Eh
Nuclear Repulsion	2385.36526765	Eh
Electronic Energy	-3911.09616921	Eh
One Electron Energy	-6865.64562218	Eh
Two Electron Energy	2954.54945297	Eh
Potential Energy	-3042.03696612	Eh
Kinetic Energy	1516.30606456	Eh
Virial Ratio	2.00621566

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93641	-0.04344	0.89297
y	-1.09874	-0.04262	-1.14136
z	-1.47321	-0.03907	-1.51227
μ [Debye]			5.32389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.73090156	Eh
Dispersion correction	-0.02898974	Eh
Final Single Point Energy	-1525.55816217	Eh
Nuclear Repulsion	2385.36526765	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/gas CONF36_orca
O	0.274268	-2.689329	0.937950
H	0.900686	-2.920152	0.223622
H	-0.590546	-3.074501	0.685083
H	0.019128	-0.765753	4.014289
H	-0.022693	-1.028136	0.559837
H	-3.198634	-0.572632	0.791132
O	-1.263499	-1.451457	-4.021271
H	-1.556027	-1.789302	-4.869698
O	-0.727321	-3.472399	-2.529933
H	0.180659	-3.381074	-2.190623
H	-1.073205	-2.255828	-3.444482
H	-1.299350	-3.488351	-1.738577
O	-0.129694	-0.051776	0.497694
H	-0.899233	0.170314	1.080919
O	-0.671113	-0.122043	4.336010
H	-0.962848	-0.437161	5.192746
O	-3.461245	-1.175814	0.082463
H	-3.379646	-0.669574	-0.763037
O	0.888200	2.261944	3.656174
H	0.396628	1.573188	4.126383
H	0.204435	2.740258	3.153940
O	1.236194	-1.665564	3.389905
H	1.784587	-0.981169	2.971897
H	0.902986	-2.190459	2.642049
O	0.735545	0.277965	-3.766101
H	0.920644	0.712133	-4.600413
H	0.019901	-0.384570	-3.938983
O	2.060323	0.655635	1.868625
H	1.238310	0.439089	1.366911
H	1.768710	1.336621	2.527507
O	-2.127752	-3.343933	-0.121566
H	-2.660247	-2.486004	-0.025240
H	-2.711611	-4.058735	0.138952
O	-1.230597	3.219992	2.075565
H	-0.851613	3.462346	1.170592
H	-1.750616	3.975547	2.355407
O	1.786862	-3.004586	-1.316435
H	2.495605	-3.642187	-1.419915
H	2.171037	-2.111922	-1.565505
O	-2.134090	0.619025	2.110406
H	-1.783384	0.316935	2.971139
H	-1.994672	1.588581	2.098434
O	2.458727	3.920713	-0.554004
H	2.828950	3.024094	-0.448940
H	2.640238	4.170286	-1.461018
O	-0.672112	1.471686	-1.644564
H	-0.416494	0.855284	-0.921321
H	-0.118719	1.231415	-2.406033
O	3.433545	1.328848	-0.212404
H	4.372587	1.309120	-0.015073
H	2.968024	1.095906	0.646753
O	-3.044151	0.136379	-2.221218
H	-2.315918	0.756375	-2.029494
H	-2.666438	-0.458372	-2.881947
O	2.755304	-0.718091	-2.062507
H	2.131495	-0.326234	-2.695978
H	2.973409	-0.022518	-1.415628
O	-0.288466	3.810371	-0.236746
H	-0.478448	3.064381	-0.837500
H	0.682096	3.921249	-0.269735

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	0.977724
O1	H3	0.979899
H4	O15	0.997146
H5	O13	0.984170
H6	O17	0.966956
O7	H11	1.007924
O7	H8	0.958927
O9	H12	0.976584
O9	H10	0.973601
O13	H14	0.990790
O15	H16	0.958335
O17	H18	0.988842
O19	H21	0.973939
O19	H20	0.968052
O22	H24	0.972538
O22	H23	0.971526
O25	H26	0.958561
O25	H27	0.990448
O28	H29	0.987074
O28	H30	0.991416
O31	H32	1.014333
O31	H33	0.959011
O34	H36	0.958955
O34	H35	1.010614
O37	H39	1.003232
O37	H38	0.958937
O40	H42	0.979602
O40	H41	0.977300
O43	H45	0.958075
O43	H44	0.975720
O46	H48	0.971498
O46	H47	0.984059
O49	H51	1.004551
O49	H50	0.959754
O52	H53	0.975437
O52	H54	0.965898
O55	H57	0.974599
O55	H56	0.971584
O58	H59	0.976473
O58	H60	0.977432

Total SCF energy

	Value	Units
Total Energy	-1525.73088713	Eh
Nuclear Repulsion	2385.42959463	Eh
Electronic Energy	-3911.16048176	Eh
One Electron Energy	-6865.77952176	Eh
Two Electron Energy	2954.61904000	Eh
Potential Energy	-3042.03935006	Eh
Kinetic Energy	1516.30846294	Eh
Virial Ratio	2.00621406

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.92552	-0.03981	0.88571
y	-1.09592	-0.04179	-1.13771
z	-1.46299	-0.04045	-1.50344
μ [Debye]			5.29475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.73088713	Eh
Dispersion correction	-0.02899041	Eh
Final Single Point Energy	-1525.55816089	Eh
Nuclear Repulsion	2385.42959463	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/gas CONF36_orca
O	0.274199	-2.689010	0.937481
H	0.900868	-2.919887	0.223418
H	-0.590495	-3.074427	0.684781
H	0.022195	-0.764594	4.017107
H	-0.022416	-1.028085	0.559639
H	-3.198398	-0.572396	0.791279
O	-1.264881	-1.452354	-4.019457
H	-1.556412	-1.788212	-4.869036
O	-0.727718	-3.473643	-2.529550
H	0.180153	-3.382787	-2.189755
H	-1.065772	-2.258444	-3.448113
H	-1.300247	-3.487136	-1.738587
O	-0.129283	-0.051670	0.497697
H	-0.899030	0.170437	1.080648
O	-0.671734	-0.123143	4.335096
H	-0.962858	-0.436006	5.192852
O	-3.461383	-1.175487	0.082653
H	-3.379561	-0.669313	-0.762813
O	0.888141	2.262688	3.656292
H	0.396490	1.573705	4.126063
H	0.204467	2.740957	3.153854
O	1.236491	-1.666039	3.389486
H	1.784995	-0.981660	2.971568
H	0.903137	-2.190578	2.641486
O	0.734501	0.277772	-3.766874
H	0.918863	0.712191	-4.601204
H	0.019010	-0.385216	-3.939023
O	2.060045	0.655828	1.869913
H	1.239464	0.439613	1.365759
H	1.767389	1.339019	2.526063
O	-2.128432	-3.343763	-0.121173
H	-2.660856	-2.485728	-0.024990
H	-2.712447	-4.058556	0.138948
O	-1.231518	3.220101	2.075620
H	-0.852345	3.462727	1.170747
H	-1.752064	3.975343	2.355326
O	1.787013	-3.004667	-1.316820
H	2.495867	-3.642003	-1.420689
H	2.170578	-2.111718	-1.565841
O	-2.133946	0.618699	2.109914
H	-1.783545	0.316907	2.970834
H	-1.994733	1.588291	2.097718
O	2.458080	3.919087	-0.553271
H	2.827774	3.022174	-0.449495
H	2.642028	4.171761	-1.458200
O	-0.671148	1.471718	-1.644438
H	-0.414963	0.855825	-0.920929
H	-0.117762	1.231661	-2.405928
O	3.432955	1.328291	-0.211687
H	4.372371	1.308955	-0.016254
H	2.968879	1.092290	0.647349
O	-3.043523	0.136637	-2.221062
H	-2.315306	0.756606	-2.029450
H	-2.666228	-0.457751	-2.882303
O	2.754263	-0.717490	-2.062344
H	2.130733	-0.325724	-2.696145
H	2.972267	-0.022059	-1.415208
O	-0.288697	3.810776	-0.236261
H	-0.478763	3.064876	-0.837025
H	0.681969	3.920632	-0.269125

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	0.977704
O1	H3	0.979847
H4	O15	0.997053
H5	O13	0.984197
H6	O17	0.966970
O7	H11	1.007899
O7	H8	0.958945
O9	H12	0.976521
O9	H10	0.973625
O13	H14	0.990795
O15	H16	0.958322
O17	H18	0.988797
O19	H21	0.973959
O19	H20	0.968041
O22	H24	0.972507
O22	H23	0.971538
O25	H26	0.958549
O25	H27	0.990513
O28	H29	0.987053
O28	H30	0.991428
O31	H32	1.014372
O31	H33	0.958992
O34	H36	0.958955
O34	H35	1.010661
O37	H39	1.003240
O37	H38	0.958885
O40	H42	0.979611
O40	H41	0.977263
O43	H45	0.957381
O43	H44	0.975652
O46	H48	0.971458
O46	H47	0.984083
O49	H51	1.004493
O49	H50	0.959724
O52	H53	0.975385
O52	H54	0.965861
O55	H57	0.974646
O55	H56	0.971583
O58	H59	0.976427
O58	H60	0.977415

Total SCF energy

	Value	Units
Total Energy	-1525.73089751	Eh
Nuclear Repulsion	2385.51182657	Eh
Electronic Energy	-3911.24272409	Eh
One Electron Energy	-6865.95138848	Eh
Two Electron Energy	2954.70866439	Eh
Potential Energy	-3042.04303922	Eh
Kinetic Energy	1516.31214171	Eh
Virial Ratio	2.00621162

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93928	-0.04211	0.89717
y	-1.08788	-0.04320	-1.13108
z	-1.47087	-0.03835	-1.50921
μ [Debye]			5.30863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.73089751	Eh
Dispersion correction	-0.02899139	Eh
Final Single Point Energy	-1525.5581673	Eh
Nuclear Repulsion	2385.51182657	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/gas CONF36_orca
O	0.274331	-2.688783	0.937116
H	0.900884	-2.919870	0.223042
H	-0.590504	-3.073988	0.684630
H	0.022059	-0.764723	4.016490
H	-0.022263	-1.028024	0.559373
H	-3.198157	-0.572150	0.791254
O	-1.264232	-1.452860	-4.019592
H	-1.556007	-1.789651	-4.868708
O	-0.727607	-3.474395	-2.529793
H	0.180303	-3.382879	-2.190283
H	-1.068523	-2.258358	-3.446057
H	-1.299849	-3.488367	-1.738619
O	-0.128765	-0.051536	0.497605
H	-0.898724	0.170706	1.080247
O	-0.671116	-0.122774	4.335062
H	-0.962368	-0.435829	5.192700
O	-3.461426	-1.175105	0.082597
H	-3.379373	-0.668903	-0.762815
O	0.888178	2.263719	3.656018
H	0.396573	1.574603	4.125601
H	0.204552	2.741537	3.153085
O	1.236956	-1.666188	3.389528
H	1.785313	-0.981600	2.971714
H	0.903727	-2.190662	2.641428
O	0.734141	0.278013	-3.767765
H	0.917537	0.712355	-4.602335
H	0.019716	-0.386319	-3.939173
O	2.060079	0.655915	1.870477
H	1.239743	0.439969	1.365823
H	1.767279	1.339554	2.526156
O	-2.128706	-3.343499	-0.121320
H	-2.660948	-2.485300	-0.025152
H	-2.712882	-4.058155	0.138835
O	-1.232361	3.220367	2.075597
H	-0.853594	3.463182	1.170564
H	-1.753695	3.975112	2.355173
O	1.787105	-3.004924	-1.317228
H	2.496365	-3.641807	-1.421281
H	2.169884	-2.111631	-1.566302
O	-2.133696	0.618413	2.109675
H	-1.782973	0.317019	2.970597
H	-1.994556	1.588026	2.096933
O	2.457813	3.917756	-0.551533
H	2.826155	3.020068	-0.449331
H	2.644174	4.173658	-1.455490
O	-0.670180	1.471985	-1.644509
H	-0.414491	0.855867	-0.920966
H	-0.116770	1.231813	-2.405919
O	3.432670	1.327292	-0.211690
H	4.372181	1.307998	-0.016753
H	2.968651	1.092507	0.647733
O	-3.042983	0.137039	-2.221330
H	-2.314527	0.756433	-2.028791
H	-2.665179	-0.458094	-2.881624
O	2.753329	-0.717251	-2.062429
H	2.130072	-0.325170	-2.696284
H	2.971686	-0.022104	-1.415066
O	-0.288955	3.811267	-0.235986
H	-0.479286	3.065274	-0.836569
H	0.681970	3.919435	-0.267972

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	0.977687
O1	H3	0.979832
H4	O15	0.997035
H5	O13	0.984219
H6	O17	0.966985
O7	H11	1.008004
O7	H8	0.958936
O9	H12	0.976531
O9	H10	0.973624
O13	H14	0.990808
O15	H16	0.958318
O17	H18	0.988784
O19	H21	0.973959
O19	H20	0.968021
O22	H24	0.972506
O22	H23	0.971558
O25	H26	0.958538
O25	H27	0.990515
O28	H29	0.987046
O28	H30	0.991468
O31	H32	1.014414
O31	H33	0.958997
O34	H36	0.958954
O34	H35	1.010697
O37	H39	1.003260
O37	H38	0.958904
O40	H42	0.979628
O40	H41	0.977257
O43	H45	0.957786
O43	H44	0.975687
O46	H48	0.971437
O46	H47	0.984120
O49	H51	1.004513
O49	H50	0.959715
O52	H53	0.975381
O52	H54	0.965871
O55	H57	0.974673
O55	H56	0.971570
O58	H59	0.976438
O58	H60	0.977455

Total SCF energy

	Value	Units
Total Energy	-1525.73090228	Eh
Nuclear Repulsion	2385.53156143	Eh
Electronic Energy	-3911.26246371	Eh
One Electron Energy	-6865.98617285	Eh
Two Electron Energy	2954.72370914	Eh
Potential Energy	-3042.04115524	Eh
Kinetic Energy	1516.31025296	Eh
Virial Ratio	2.00621288

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93641	-0.04032	0.89609
y	-1.08820	-0.04279	-1.13099
z	-1.46921	-0.03789	-1.50711
μ [Debye]			5.30346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.73090228	Eh
Dispersion correction	-0.02899346	Eh
Final Single Point Energy	-1525.55817052	Eh
Nuclear Repulsion	2385.53156143	Eh

JOB |

Atomic coordinates [Å]

60
/20H2O/gas CONF36_orca
O	0.274331	-2.688783	0.937116
H	0.900884	-2.919870	0.223042
H	-0.590504	-3.073988	0.684630
H	0.022059	-0.764723	4.016490
H	-0.022263	-1.028024	0.559373
H	-3.198157	-0.572150	0.791254
O	-1.264232	-1.452860	-4.019592
H	-1.556007	-1.789651	-4.868708
O	-0.727607	-3.474395	-2.529793
H	0.180303	-3.382879	-2.190283
H	-1.068523	-2.258358	-3.446057
H	-1.299849	-3.488367	-1.738619
O	-0.128765	-0.051536	0.497605
H	-0.898724	0.170706	1.080247
O	-0.671116	-0.122774	4.335062
H	-0.962368	-0.435829	5.192700
O	-3.461426	-1.175105	0.082597
H	-3.379373	-0.668903	-0.762815
O	0.888178	2.263719	3.656018
H	0.396573	1.574603	4.125601
H	0.204552	2.741537	3.153085
O	1.236956	-1.666188	3.389528
H	1.785313	-0.981600	2.971714
H	0.903727	-2.190662	2.641428
O	0.734141	0.278013	-3.767765
H	0.917537	0.712355	-4.602335
H	0.019716	-0.386319	-3.939173
O	2.060079	0.655915	1.870477
H	1.239743	0.439969	1.365823
H	1.767279	1.339554	2.526156
O	-2.128706	-3.343499	-0.121320
H	-2.660948	-2.485300	-0.025152
H	-2.712882	-4.058155	0.138835
O	-1.232361	3.220367	2.075597
H	-0.853594	3.463182	1.170564
H	-1.753695	3.975112	2.355173
O	1.787105	-3.004924	-1.317228
H	2.496365	-3.641807	-1.421281
H	2.169884	-2.111631	-1.566302
O	-2.133696	0.618413	2.109675
H	-1.782973	0.317019	2.970597
H	-1.994556	1.588026	2.096933
O	2.457813	3.917756	-0.551533
H	2.826155	3.020068	-0.449331
H	2.644174	4.173658	-1.455490
O	-0.670180	1.471985	-1.644509
H	-0.414491	0.855867	-0.920966
H	-0.116770	1.231813	-2.405919
O	3.432670	1.327292	-0.211690
H	4.372181	1.307998	-0.016753
H	2.968651	1.092507	0.647733
O	-3.042983	0.137039	-2.221330
H	-2.314527	0.756433	-2.028791
H	-2.665179	-0.458094	-2.881624
O	2.753329	-0.717251	-2.062429
H	2.130072	-0.325170	-2.696284
H	2.971686	-0.022104	-1.415066
O	-0.288955	3.811267	-0.235986
H	-0.479286	3.065274	-0.836569
H	0.681970	3.919435	-0.267972

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	0.977687
O1	H3	0.979832
H4	O15	0.997035
H5	O13	0.984219
H6	O17	0.966985
O7	H11	1.008004
O7	H8	0.958936
O9	H12	0.976531
O9	H10	0.973624
O13	H14	0.990808
O15	H16	0.958318
O17	H18	0.988784
O19	H21	0.973959
O19	H20	0.968021
O22	H24	0.972506
O22	H23	0.971558
O25	H26	0.958538
O25	H27	0.990515
O28	H29	0.987046
O28	H30	0.991468
O31	H32	1.014414
O31	H33	0.958997
O34	H36	0.958954
O34	H35	1.010697
O37	H39	1.003260
O37	H38	0.958904
O40	H42	0.979628
O40	H41	0.977257
O43	H45	0.957786
O43	H44	0.975687
O46	H48	0.971437
O46	H47	0.984120
O49	H51	1.004513
O49	H50	0.959715
O52	H53	0.975381
O52	H54	0.965871
O55	H57	0.974673
O55	H56	0.971570
O58	H59	0.976438
O58	H60	0.977455

Total SCF energy

	Value	Units
Total Energy	-1525.73089629	Eh
Nuclear Repulsion	2385.53156143	Eh
Electronic Energy	-3911.26245772	Eh
One Electron Energy	-6865.98607491	Eh
Two Electron Energy	2954.72361719	Eh
Potential Energy	-3042.04077910	Eh
Kinetic Energy	1516.30988281	Eh
Virial Ratio	2.00621312

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.93641	-0.04028	0.89613
y	-1.08820	-0.04277	-1.13097
z	-1.46921	-0.03787	-1.50708
μ [Debye]			5.30344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1525.73089629	Eh
Dispersion correction	-0.02899346	Eh
Final Single Point Energy	-1525.55816453	Eh
Nuclear Repulsion	2385.53156143	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