/15H2O/14H2OH3O/gas CONF196

Title:	/15H2O/14H2OH3O/gas CONF196_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497089
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H31O15
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 )

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF196_orca
O	-3.019695	1.820895	1.243856
H	-3.243903	2.024367	-1.852791
H	-2.314882	-2.449551	1.573839
O	1.451661	0.884216	1.043325
H	1.285696	0.457679	1.898850
O	0.385478	-3.445523	2.436985
H	0.513027	-4.091400	3.137094
H	1.464311	0.140936	0.395119
H	-0.562426	-3.530728	2.138442
O	-3.982316	2.072968	-1.236389
H	-4.546778	2.785346	-1.543277
O	-2.134692	-3.395236	1.731309
H	-2.478492	-3.866339	0.969755
O	1.532364	-1.077365	-0.816674
H	1.868661	-1.938369	-0.454139
H	3.893457	0.399253	-2.859932
O	-1.020647	1.598912	-1.985951
H	-1.063100	0.540140	-1.728598
H	-0.785761	2.094771	-1.090457
O	0.988477	1.896893	-3.518449
H	1.796242	1.442892	-3.192123
H	0.928944	1.746861	-4.464016
O	3.098908	0.627128	-2.370534
H	3.393044	1.180724	-1.595214
H	-0.264035	1.747245	-2.651887
O	0.276980	-0.779901	3.031363
H	0.147624	-0.629212	3.970219
H	0.443883	-1.741156	2.920883
O	3.703584	1.947966	-0.191854
H	3.028796	1.668406	0.453304
H	3.710676	2.907038	-0.181231
O	-0.482042	2.594936	0.223933
H	-1.278030	2.501621	0.774680
H	0.216955	2.022909	0.617296
O	2.226038	-3.320151	0.355028
H	2.290260	-4.153177	-0.115448
H	1.614055	-3.463028	1.100724
O	-1.058229	-0.737453	-1.296208
H	-0.110817	-1.004786	-1.216158
H	-1.416913	-0.771737	-0.378784
O	-1.929708	-0.684469	1.289744
H	-2.470772	0.127150	1.373482
H	-3.475330	1.942101	0.377042
H	-1.187308	-0.585496	1.915943
H	-3.582472	2.213991	1.914656
H	2.172115	-0.715637	-1.457101

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.959799
O1	H43	0.986742
H2	O10	0.963103
H3	O12	0.975492
O4	H5	0.970258
O4	H8	0.986304
O6	H7	0.961030
O6	H9	0.997452
O10	H11	0.959312
O12	H13	0.959219
O14	H46	0.974821
O14	H15	0.992902
H16	O23	0.960596
O17	H18	1.090427
O17	H19	1.050218
O17	H25	1.018791
O20	H21	0.982390
O20	H22	0.959245
O23	H24	0.997048
O26	H28	0.981873
O26	H27	0.959631
O29	H30	0.974537
O29	H31	0.959157
O32	H34	0.985163
O32	H33	0.972433
O35	H36	0.958856
O35	H37	0.975192
O38	H40	0.985645
O38	H39	0.987656
O41	H42	0.979024
O41	H44	0.976257

Total SCF energy

	Value	Units
Total Energy	-1144.67499908	Eh
Nuclear Repulsion	1453.85777088	Eh
Electronic Energy	-2598.53276996	Eh
One Electron Energy	-4460.87149518	Eh
Two Electron Energy	1862.33872522	Eh
Potential Energy	-2282.26440714	Eh
Kinetic Energy	1137.58940806	Eh
Virial Ratio	2.00622860

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07298	-0.34075	-0.41373
y	-0.83347	0.52530	-0.30817
z	0.72581	-0.65228	0.07353
μ [Debye]			1.32454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67499908	Eh
Dispersion correction	-0.02012313	Eh
Final Single Point Energy	-1144.5526214	Eh
Nuclear Repulsion	1453.85777088	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF196_orca
O	-3.021300	1.821304	1.241736
H	-3.245965	2.025723	-1.854952
H	-2.314701	-2.450712	1.573035
O	1.452246	0.883427	1.045577
H	1.284943	0.455919	1.900368
O	0.386601	-3.445584	2.437051
H	0.516684	-4.090673	3.137124
H	1.461931	0.141410	0.395991
H	-0.561822	-3.532432	2.141476
O	-3.984346	2.072966	-1.238026
H	-4.548926	2.785745	-1.543937
O	-2.132861	-3.396129	1.730774
H	-2.481442	-3.870697	0.973366
O	1.532672	-1.077575	-0.815818
H	1.867621	-1.939456	-0.454854
H	3.892669	0.398647	-2.860692
O	-1.019863	1.599883	-1.984612
H	-1.067528	0.541889	-1.725175
H	-0.775615	2.094348	-1.090891
O	0.987413	1.898185	-3.518668
H	1.797877	1.449423	-3.191826
H	0.929957	1.748837	-4.464284
O	3.097988	0.626921	-2.371733
H	3.391734	1.180740	-1.596000
H	-0.265140	1.742364	-2.654186
O	0.276123	-0.779545	3.030843
H	0.148590	-0.628585	3.970227
H	0.442724	-1.740951	2.920552
O	3.703571	1.947484	-0.192131
H	3.028632	1.668180	0.453009
H	3.710394	2.906802	-0.182507
O	-0.480744	2.596086	0.225401
H	-1.277443	2.499540	0.774258
H	0.219349	2.025242	0.618387
O	2.225674	-3.321969	0.353355
H	2.288605	-4.155093	-0.116682
H	1.616647	-3.463724	1.101647
O	-1.057524	-0.736496	-1.294612
H	-0.109441	-1.002199	-1.217519
H	-1.415594	-0.773873	-0.377412
O	-1.931149	-0.684295	1.289048
H	-2.472041	0.127132	1.375004
H	-3.476178	1.944664	0.374935
H	-1.188729	-0.586718	1.915267
H	-3.583001	2.216244	1.912682
H	2.173565	-0.715746	-1.454963

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.960028
O1	H43	0.986649
H2	O10	0.963346
H3	O12	0.975582
O4	H5	0.970269
O4	H8	0.986228
O6	H7	0.960814
O6	H9	0.997203
O10	H11	0.959368
O12	H13	0.959370
O14	H46	0.974767
O14	H15	0.992635
H16	O23	0.960577
O17	H18	1.090381
O17	H19	1.050186
O17	H25	1.018939
O20	H21	0.982377
O20	H22	0.959060
O23	H24	0.997379
O26	H28	0.981948
O26	H27	0.959946
O29	H30	0.974556
O29	H31	0.959391
O32	H34	0.985105
O32	H33	0.972263
O35	H36	0.958640
O35	H37	0.975166
O38	H40	0.985326
O38	H39	0.987625
O41	H42	0.978962
O41	H44	0.976145

Total SCF energy

	Value	Units
Total Energy	-1144.67497897	Eh
Nuclear Repulsion	1453.72738250	Eh
Electronic Energy	-2598.40236147	Eh
One Electron Energy	-4460.62087930	Eh
Two Electron Energy	1862.21851783	Eh
Potential Energy	-2282.26381052	Eh
Kinetic Energy	1137.58883155	Eh
Virial Ratio	2.00622909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.06879	-0.34248	-0.41127
y	-0.83561	0.52389	-0.31172
z	0.72909	-0.65354	0.07555
μ [Debye]			1.32568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67497897	Eh
Dispersion correction	-0.02011775	Eh
Final Single Point Energy	-1144.55263058	Eh
Nuclear Repulsion	1453.7273825	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF196_orca
O	-3.021866	1.823341	1.238565
H	-3.248573	2.029313	-1.857101
H	-2.314204	-2.453498	1.572186
O	1.453335	0.882033	1.048051
H	1.283876	0.454236	1.902389
O	0.389057	-3.445030	2.438608
H	0.519757	-4.090243	3.138185
H	1.463784	0.140346	0.398408
H	-0.558554	-3.533885	2.141695
O	-3.987645	2.073521	-1.240452
H	-4.552468	2.786792	-1.544955
O	-2.130219	-3.398194	1.731849
H	-2.485232	-3.878334	0.980758
O	1.533087	-1.078101	-0.815177
H	1.868154	-1.940050	-0.455165
H	3.892165	0.398056	-2.861510
O	-1.018974	1.599927	-1.984915
H	-1.061044	0.541877	-1.725553
H	-0.780272	2.095653	-1.090462
O	0.987855	1.900502	-3.518654
H	1.797253	1.449091	-3.193254
H	0.929417	1.752769	-4.464325
O	3.097761	0.627569	-2.372715
H	3.392028	1.180409	-1.596216
H	-0.263002	1.747558	-2.652180
O	0.275062	-0.778726	3.030252
H	0.149516	-0.627695	3.970165
H	0.442374	-1.740098	2.920076
O	3.703099	1.947458	-0.192366
H	3.029374	1.667392	0.453745
H	3.708921	2.906967	-0.183345
O	-0.477961	2.596253	0.225558
H	-1.274912	2.500488	0.773901
H	0.221414	2.024600	0.618224
O	2.225561	-3.324973	0.351159
H	2.286491	-4.157702	-0.119454
H	1.617444	-3.465273	1.100353
O	-1.056433	-0.735481	-1.291767
H	-0.109062	-1.003106	-1.214026
H	-1.417488	-0.772385	-0.376004
O	-1.933592	-0.684884	1.289215
H	-2.474401	0.126622	1.374607
H	-3.477407	1.944519	0.371814
H	-1.191115	-0.586629	1.915018
H	-3.583271	2.220055	1.908971
H	2.173695	-0.716366	-1.454573

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.960209
O1	H43	0.986640
H2	O10	0.963555
H3	O12	0.975599
O4	H5	0.970371
O4	H8	0.986025
O6	H7	0.960620
O6	H9	0.997005
O10	H11	0.959428
O12	H13	0.959534
O14	H46	0.974709
O14	H15	0.992388
H16	O23	0.960559
O17	H18	1.090187
O17	H19	1.050128
O17	H25	1.019083
O20	H21	0.982233
O20	H22	0.958923
O23	H24	0.997585
O26	H28	0.982022
O26	H27	0.960213
O29	H30	0.974578
O29	H31	0.959569
O32	H34	0.984936
O32	H33	0.972102
O35	H36	0.958450
O35	H37	0.975081
O38	H40	0.985061
O38	H39	0.987511
O41	H42	0.978932
O41	H44	0.975990

Total SCF energy

	Value	Units
Total Energy	-1144.67493081	Eh
Nuclear Repulsion	1453.48570159	Eh
Electronic Energy	-2598.16063240	Eh
One Electron Energy	-4460.14890311	Eh
Two Electron Energy	1861.98827071	Eh
Potential Energy	-2282.26315543	Eh
Kinetic Energy	1137.58822462	Eh
Virial Ratio	2.00622959

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07807	-0.34202	-0.42009
y	-0.83698	0.52238	-0.31460
z	0.73153	-0.65379	0.07774
μ [Debye]			1.34857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67493081	Eh
Dispersion correction	-0.020109	Eh
Final Single Point Energy	-1144.55264187	Eh
Nuclear Repulsion	1453.48570159	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF196_orca
O	-3.022580	1.825308	1.234660
H	-3.253263	2.031544	-1.861220
H	-2.313865	-2.458381	1.572092
O	1.454866	0.880782	1.050547
H	1.282657	0.452706	1.904422
O	0.392873	-3.444142	2.440415
H	0.523656	-4.088721	3.140661
H	1.467208	0.139167	0.401192
H	-0.553867	-3.534686	2.141541
O	-3.991453	2.075512	-1.243637
H	-4.556868	2.788504	-1.547786
O	-2.127813	-3.401794	1.735597
H	-2.489092	-3.888229	0.991735
O	1.534304	-1.078747	-0.814589
H	1.869138	-1.941405	-0.456365
H	3.891941	0.398499	-2.862209
O	-1.017394	1.601657	-1.984285
H	-1.063047	0.544254	-1.722884
H	-0.777148	2.097313	-1.090643
O	0.988820	1.904266	-3.517952
H	1.796659	1.448891	-3.194277
H	0.929595	1.759496	-4.464113
O	3.097699	0.628236	-2.373275
H	3.391976	1.180956	-1.596822
H	-0.261192	1.746967	-2.652046
O	0.274304	-0.777800	3.029675
H	0.149674	-0.626662	3.969604
H	0.442855	-1.739048	2.919869
O	3.702458	1.947218	-0.192823
H	3.031145	1.666051	0.455281
H	3.706913	2.906648	-0.183930
O	-0.474389	2.597049	0.226789
H	-1.273113	2.502220	0.772653
H	0.222631	2.023617	0.620775
O	2.225621	-3.329359	0.347910
H	2.283373	-4.161629	-0.123982
H	1.617725	-3.468193	1.097358
O	-1.055091	-0.733311	-1.289104
H	-0.107874	-1.001277	-1.211081
H	-1.418432	-0.771728	-0.374237
O	-1.937286	-0.686673	1.290044
H	-2.478450	0.124860	1.371883
H	-3.478012	1.945573	0.367684
H	-1.195452	-0.585776	1.916105
H	-3.583251	2.224752	1.903932
H	2.173517	-0.717721	-1.455657

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.960121
O1	H43	0.986676
H2	O10	0.963466
H3	O12	0.975386
O4	H5	0.970571
O4	H8	0.985803
O6	H7	0.960693
O6	H9	0.996915
O10	H11	0.959457
O12	H13	0.959412
O14	H46	0.974629
O14	H15	0.992279
H16	O23	0.960550
O17	H18	1.090191
O17	H19	1.049757
O17	H25	1.019245
O20	H21	0.982210
O20	H22	0.959003
O23	H24	0.997486
O26	H28	0.982072
O26	H27	0.960126
O29	H30	0.974554
O29	H31	0.959482
O32	H34	0.984828
O32	H33	0.972070
O35	H36	0.958484
O35	H37	0.974928
O38	H40	0.985126
O38	H39	0.987478
O41	H42	0.978847
O41	H44	0.975936

Total SCF energy

	Value	Units
Total Energy	-1144.67484492	Eh
Nuclear Repulsion	1453.08783474	Eh
Electronic Energy	-2597.76267966	Eh
One Electron Energy	-4459.36533824	Eh
Two Electron Energy	1861.60265858	Eh
Potential Energy	-2282.26270936	Eh
Kinetic Energy	1137.58786444	Eh
Virial Ratio	2.00622983

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.09548	-0.33999	-0.43547
y	-0.84452	0.52192	-0.32259
z	0.72444	-0.65360	0.07084
μ [Debye]			1.38922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67484492	Eh
Dispersion correction	-0.02009544	Eh
Final Single Point Energy	-1144.55264529	Eh
Nuclear Repulsion	1453.08783474	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF196_orca
O	-3.024254	1.827088	1.228035
H	-3.259172	2.035554	-1.868192
H	-2.314901	-2.465605	1.574188
O	1.456938	0.878709	1.053914
H	1.281186	0.449517	1.906736
O	0.398208	-3.443214	2.441022
H	0.532972	-4.084478	3.143843
H	1.468153	0.138198	0.403563
H	-0.549529	-3.536437	2.146952
O	-3.996327	2.078105	-1.249651
H	-4.563330	2.790318	-1.552750
O	-2.125082	-3.407164	1.742006
H	-2.493872	-3.900746	1.006931
O	1.535735	-1.080442	-0.814151
H	1.870188	-1.944437	-0.459163
H	3.891391	0.399817	-2.863364
O	-1.015221	1.603957	-1.983075
H	-1.059703	0.546687	-1.721422
H	-0.772719	2.098757	-1.090371
O	0.989109	1.909104	-3.517376
H	1.797920	1.454833	-3.194177
H	0.930597	1.766874	-4.464094
O	3.096825	0.628617	-2.374547
H	3.390240	1.180944	-1.597636
H	-0.259894	1.750129	-2.651916
O	0.272834	-0.776690	3.029195
H	0.149498	-0.625824	3.969122
H	0.443286	-1.737647	2.919186
O	3.702067	1.946440	-0.193384
H	3.032690	1.664669	0.456338
H	3.704606	2.905719	-0.185120
O	-0.470830	2.597995	0.229139
H	-1.270048	2.501836	0.774002
H	0.226250	2.024419	0.622917
O	2.225316	-3.336237	0.341579
H	2.277176	-4.168686	-0.130950
H	1.621717	-3.472803	1.094796
O	-1.053802	-0.730190	-1.285666
H	-0.106972	-0.999313	-1.206942
H	-1.418964	-0.769581	-0.371419
O	-1.943563	-0.688994	1.291018
H	-2.484569	0.122470	1.371714
H	-3.478512	1.949919	0.360874
H	-1.201914	-0.587082	1.917099
H	-3.583152	2.230422	1.896239
H	2.173927	-0.718652	-1.455665

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.959970
O1	H43	0.986613
H2	O10	0.963224
H3	O12	0.975053
O4	H5	0.970773
O4	H8	0.985616
O6	H7	0.960905
O6	H9	0.996681
O10	H11	0.959484
O12	H13	0.959148
O14	H46	0.974536
O14	H15	0.992151
H16	O23	0.960535
O17	H18	1.090074
O17	H19	1.049073
O17	H25	1.019428
O20	H21	0.982342
O20	H22	0.959129
O23	H24	0.997371
O26	H28	0.982138
O26	H27	0.959914
O29	H30	0.974474
O29	H31	0.959318
O32	H34	0.984871
O32	H33	0.972045
O35	H36	0.958616
O35	H37	0.974842
O38	H40	0.985263
O38	H39	0.987477
O41	H42	0.978608
O41	H44	0.975913

Total SCF energy

	Value	Units
Total Energy	-1144.67471880	Eh
Nuclear Repulsion	1452.49643815	Eh
Electronic Energy	-2597.17115694	Eh
One Electron Energy	-4458.19956151	Eh
Two Electron Energy	1861.02840456	Eh
Potential Energy	-2282.26260193	Eh
Kinetic Energy	1137.58788313	Eh
Virial Ratio	2.00622970

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10329	-0.34035	-0.44364
y	-0.84158	0.51783	-0.32376
z	0.72920	-0.65675	0.07246
μ [Debye]			1.40809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.6747188	Eh
Dispersion correction	-0.0200751	Eh
Final Single Point Energy	-1144.55264651	Eh
Nuclear Repulsion	1452.49643815	Eh

JOB |

Atomic coordinates [Å]

46
/15H2O/14H2OH3O/gas CONF196_orca
O	-3.024254	1.827088	1.228035
H	-3.259172	2.035554	-1.868192
H	-2.314901	-2.465605	1.574188
O	1.456938	0.878709	1.053914
H	1.281186	0.449517	1.906736
O	0.398208	-3.443214	2.441022
H	0.532972	-4.084478	3.143843
H	1.468153	0.138198	0.403563
H	-0.549529	-3.536437	2.146952
O	-3.996327	2.078105	-1.249651
H	-4.563330	2.790318	-1.552750
O	-2.125082	-3.407164	1.742006
H	-2.493872	-3.900746	1.006931
O	1.535735	-1.080442	-0.814151
H	1.870188	-1.944437	-0.459163
H	3.891391	0.399817	-2.863364
O	-1.015221	1.603957	-1.983075
H	-1.059703	0.546687	-1.721422
H	-0.772719	2.098757	-1.090371
O	0.989109	1.909104	-3.517376
H	1.797920	1.454833	-3.194177
H	0.930597	1.766874	-4.464094
O	3.096825	0.628617	-2.374547
H	3.390240	1.180944	-1.597636
H	-0.259894	1.750129	-2.651916
O	0.272834	-0.776690	3.029195
H	0.149498	-0.625824	3.969122
H	0.443286	-1.737647	2.919186
O	3.702067	1.946440	-0.193384
H	3.032690	1.664669	0.456338
H	3.704606	2.905719	-0.185120
O	-0.470830	2.597995	0.229139
H	-1.270048	2.501836	0.774002
H	0.226250	2.024419	0.622917
O	2.225316	-3.336237	0.341579
H	2.277176	-4.168686	-0.130950
H	1.621717	-3.472803	1.094796
O	-1.053802	-0.730190	-1.285666
H	-0.106972	-0.999313	-1.206942
H	-1.418964	-0.769581	-0.371419
O	-1.943563	-0.688994	1.291018
H	-2.484569	0.122470	1.371714
H	-3.478512	1.949919	0.360874
H	-1.201914	-0.587082	1.917099
H	-3.583152	2.230422	1.896239
H	2.173927	-0.718652	-1.455665

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	H45	0.959970
O1	H43	0.986613
H2	O10	0.963224
H3	O12	0.975053
O4	H5	0.970773
O4	H8	0.985616
O6	H7	0.960905
O6	H9	0.996681
O10	H11	0.959484
O12	H13	0.959148
O14	H46	0.974536
O14	H15	0.992151
H16	O23	0.960535
O17	H18	1.090074
O17	H19	1.049073
O17	H25	1.019428
O20	H21	0.982342
O20	H22	0.959129
O23	H24	0.997371
O26	H28	0.982138
O26	H27	0.959914
O29	H30	0.974474
O29	H31	0.959318
O32	H34	0.984871
O32	H33	0.972045
O35	H36	0.958616
O35	H37	0.974842
O38	H40	0.985263
O38	H39	0.987477
O41	H42	0.978608
O41	H44	0.975913

Total SCF energy

	Value	Units
Total Energy	-1144.67472026	Eh
Nuclear Repulsion	1452.49643815	Eh
Electronic Energy	-2597.17115840	Eh
One Electron Energy	-4458.19978599	Eh
Two Electron Energy	1861.02862759	Eh
Potential Energy	-2282.26268729	Eh
Kinetic Energy	1137.58796703	Eh
Virial Ratio	2.00622963

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.10329	-0.34032	-0.44362
y	-0.84158	0.51782	-0.32376
z	0.72920	-0.65669	0.07251
μ [Debye]			1.40806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.67472026	Eh
Dispersion correction	-0.0200751	Eh
Final Single Point Energy	-1144.55264797	Eh
Nuclear Repulsion	1452.49643815	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

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