/15H2O/14H2O/water CONF165

Title:	/15H2O/14H2O/water CONF165_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496899
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H28O14
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]

42
/15H2O/14H2O/water CONF165_orca
O	-1.992127	0.490771	-2.939338
H	2.359140	0.744926	3.229303
H	0.052122	-2.632915	-0.529534
O	-2.406119	-0.050590	-0.288070
H	-2.069162	-0.910976	0.043800
O	2.555271	-0.768718	2.284271
H	3.297146	-1.363876	2.429653
H	-2.770526	0.415997	0.494024
H	2.473455	-0.664610	1.305256
O	2.102265	1.547694	3.726268
H	1.958406	1.236800	4.625622
O	0.787596	-2.684676	-1.170923
H	0.427440	-2.311883	-1.995905
O	-0.419947	1.641545	2.620168
H	-0.201146	1.669420	1.670087
H	0.447304	1.691215	3.078989
O	-0.083066	-1.355711	-3.495897
H	-0.266063	-1.783848	-4.338384
H	-0.830399	-0.735676	-3.338191
O	2.113482	-0.444155	-0.349383
H	1.686619	-1.288444	-0.627671
H	1.362098	0.184581	-0.249833
O	-3.207097	1.261377	2.018130
H	-3.490238	2.139864	1.745876
H	-2.319344	1.400943	2.385335
O	2.064410	0.415298	-3.179264
H	1.366017	-0.224523	-3.417404
H	2.268947	0.185482	-2.258769
O	-0.157113	-1.212708	2.839894
H	-0.385599	-0.265434	2.782971
H	0.807803	-1.217271	2.695834
O	-1.229144	-2.299444	0.677033
H	-0.829656	-1.927753	1.508114
H	-1.801102	-3.021822	0.955818
O	0.194127	2.411288	-2.609891
H	-0.615104	1.942450	-2.866764
H	0.908299	1.790936	-2.866720
O	0.038009	1.306421	-0.096810
H	-0.791544	0.796596	-0.204126
H	-2.815839	0.442366	-3.434742
H	0.108563	1.838314	-0.920604
H	-2.231312	0.321641	-2.004552

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	H42	0.979612
O1	H40	0.962429
H2	O10	0.978466
H3	O12	0.977231
O4	H5	0.981805
O4	H8	0.980901
O6	H7	0.962147
O6	H9	0.987928
O10	H11	0.962387
O12	H13	0.974311
O14	H15	0.975349
O14	H16	0.982399
O17	H19	0.983779
O17	H18	0.962587
O20	H22	0.984783
O20	H21	0.986144
O23	H25	0.970785
O23	H24	0.962305
O26	H28	0.970547
O26	H27	0.976644
O29	H30	0.976101
O29	H31	0.975621
O32	H33	0.994203
O32	H34	0.962646
O35	H37	0.980224
O35	H36	0.969870
O38	H41	0.983120
O38	H39	0.979590

Solvation input


CPCM Dielectric	-0.09590277Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05407046	Eh
Nuclear Repulsion	1296.39453052	Eh
Electronic Energy	-2364.44860098	Eh
One Electron Energy	-4057.75482506	Eh
Two Electron Energy	1693.30622408	Eh
Potential Energy	-2129.30152470	Eh
Kinetic Energy	1061.24745424	Eh
Virial Ratio	2.00641379

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17643	-0.45307	-2.62950
y	-1.71823	-0.21372	-1.93195
z	-0.14557	0.05426	-0.09131
μ [Debye]			8.29694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05407046	Eh
Dispersion correction	-0.01918845	Eh
Final Single Point Energy	-1067.93504521	Eh
CPCM Dielectric	-0.09590277	Eh
Nuclear Repulsion	1296.39453052	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF165_orca
O	-1.993397	0.491007	-2.937871
H	2.356332	0.744303	3.229827
H	0.053975	-2.632310	-0.530304
O	-2.404633	-0.051715	-0.288085
H	-2.068903	-0.912690	0.044226
O	2.553816	-0.768835	2.284126
H	3.292869	-1.366461	2.433046
H	-2.769531	0.414970	0.493743
H	2.474016	-0.667101	1.304247
O	2.099185	1.547715	3.725319
H	1.961337	1.238320	4.625886
O	0.787624	-2.684003	-1.173821
H	0.425331	-2.308240	-1.996420
O	-0.422412	1.645371	2.618472
H	-0.201171	1.669100	1.668829
H	0.443716	1.690684	3.079114
O	-0.084491	-1.353826	-3.495625
H	-0.269112	-1.783949	-4.336271
H	-0.830729	-0.732254	-3.339152
O	2.116045	-0.445509	-0.348907
H	1.688390	-1.288580	-0.629867
H	1.364174	0.182958	-0.250384
O	-3.206036	1.260992	2.016721
H	-3.489680	2.138359	1.741079
H	-2.318928	1.402702	2.384410
O	2.062252	0.416334	-3.180955
H	1.365786	-0.224977	-3.418456
H	2.269397	0.184431	-2.261769
O	-0.157176	-1.211010	2.840235
H	-0.385973	-0.264329	2.781293
H	0.807907	-1.214844	2.696522
O	-1.227805	-2.299689	0.677538
H	-0.828219	-1.926643	1.508187
H	-1.798038	-3.022842	0.957518
O	0.195219	2.410893	-2.606932
H	-0.614503	1.944016	-2.865351
H	0.908083	1.789465	-2.863812
O	0.039980	1.304417	-0.095399
H	-0.789549	0.794874	-0.203612
H	-2.817270	0.439937	-3.432540
H	0.110268	1.837127	-0.918645
H	-2.231269	0.322724	-2.002643

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	H42	0.979568
O1	H40	0.962326
H2	O10	0.978319
H3	O12	0.977255
O4	H5	0.982050
O4	H8	0.980918
O6	H7	0.962046
O6	H9	0.988373
O10	H11	0.962158
O12	H13	0.974230
O14	H15	0.975363
O14	H16	0.982050
O17	H19	0.983721
O17	H18	0.962173
O20	H22	0.984879
O20	H21	0.986203
O23	H25	0.970689
O23	H24	0.962396
O26	H28	0.970356
O26	H27	0.976090
O29	H30	0.975719
O29	H31	0.975732
O32	H33	0.994389
O32	H34	0.962551
O35	H37	0.979967
O35	H36	0.969744
O38	H41	0.983084
O38	H39	0.979522

Solvation input


CPCM Dielectric	-0.09590957Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05416259	Eh
Nuclear Repulsion	1296.61209076	Eh
Electronic Energy	-2364.66625336	Eh
One Electron Energy	-4058.18455454	Eh
Two Electron Energy	1693.51830119	Eh
Potential Energy	-2129.30922761	Eh
Kinetic Energy	1061.25506502	Eh
Virial Ratio	2.00640666

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17049	-0.44928	-2.61978
y	-1.72760	-0.21349	-1.94108
z	-0.14228	0.05144	-0.09083
μ [Debye]			8.29082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05416259	Eh
Dispersion correction	-0.01919534	Eh
Final Single Point Energy	-1067.9351078	Eh
CPCM Dielectric	-0.09590957	Eh
Nuclear Repulsion	1296.61209076	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF165_orca
O	-1.997857	0.492594	-2.932543
H	2.346823	0.743695	3.229573
H	0.054864	-2.628464	-0.538046
O	-2.399739	-0.056179	-0.288254
H	-2.065358	-0.917838	0.045220
O	2.547505	-0.771131	2.284121
H	3.280197	-1.374178	2.441594
H	-2.764788	0.411238	0.493213
H	2.475135	-0.670757	1.302285
O	2.091808	1.548061	3.724202
H	1.962937	1.239324	4.625982
O	0.787706	-2.680520	-1.182255
H	0.424100	-2.300604	-2.002503
O	-0.428944	1.654987	2.613332
H	-0.207004	1.673759	1.663467
H	0.436316	1.699407	3.074161
O	-0.089699	-1.346950	-3.494488
H	-0.281159	-1.781705	-4.330540
H	-0.835982	-0.726125	-3.334679
O	2.126056	-0.451197	-0.347830
H	1.694155	-1.291409	-0.631074
H	1.374046	0.177695	-0.250291
O	-3.203142	1.260476	2.010908
H	-3.486303	2.135730	1.727597
H	-2.316380	1.405038	2.378665
O	2.059429	0.417660	-3.188379
H	1.360655	-0.220990	-3.422766
H	2.268835	0.183408	-2.270832
O	-0.157044	-1.207247	2.841391
H	-0.389436	-0.262471	2.781208
H	0.808345	-1.206333	2.696564
O	-1.222706	-2.300766	0.679725
H	-0.823990	-1.924397	1.509680
H	-1.788839	-3.026008	0.962191
O	0.200995	2.409417	-2.596294
H	-0.611554	1.949273	-2.856711
H	0.909253	1.785089	-2.858435
O	0.047490	1.296193	-0.090179
H	-0.781621	0.786542	-0.200388
H	-2.821577	0.434251	-3.426388
H	0.116206	1.831126	-0.912202
H	-2.232824	0.321220	-1.997039

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	H42	0.979666
O1	H40	0.962186
H2	O10	0.978108
H3	O12	0.977125
O4	H5	0.982584
O4	H8	0.981035
O6	H7	0.961926
O6	H9	0.989603
O10	H11	0.961839
O12	H13	0.974347
O14	H15	0.975630
O14	H16	0.981331
O17	H19	0.983820
O17	H18	0.961588
O20	H22	0.985159
O20	H21	0.986267
O23	H25	0.970819
O23	H24	0.962556
O26	H28	0.969854
O26	H27	0.975242
O29	H30	0.974797
O29	H31	0.976192
O32	H33	0.994713
O32	H34	0.962429
O35	H37	0.979864
O35	H36	0.969425
O38	H41	0.983157
O38	H39	0.979446

Solvation input


CPCM Dielectric	-0.09595862Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05426768	Eh
Nuclear Repulsion	1297.21755910	Eh
Electronic Energy	-2365.27182678	Eh
One Electron Energy	-4059.36978551	Eh
Two Electron Energy	1694.09795873	Eh
Potential Energy	-2129.31738509	Eh
Kinetic Energy	1061.26311741	Eh
Virial Ratio	2.00639912

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17967	-0.43970	-2.61937
y	-1.73571	-0.21162	-1.94733
z	-0.13934	0.04244	-0.09690
μ [Debye]			8.29989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05426768	Eh
Dispersion correction	-0.01921638	Eh
Final Single Point Energy	-1067.93513423	Eh
CPCM Dielectric	-0.09595862	Eh
Nuclear Repulsion	1297.2175591	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF165_orca
O	-2.004610	0.495505	-2.925446
H	2.335867	0.745145	3.227153
H	0.058827	-2.625055	-0.545280
O	-2.393060	-0.063287	-0.287908
H	-2.059651	-0.925312	0.046365
O	2.539055	-0.773668	2.284308
H	3.261896	-1.385514	2.454350
H	-2.758205	0.405140	0.493196
H	2.474571	-0.681363	1.300167
O	2.082775	1.550254	3.721335
H	1.963393	1.242845	4.625028
O	0.787943	-2.675505	-1.193550
H	0.420203	-2.288975	-2.009473
O	-0.438720	1.673457	2.605963
H	-0.207606	1.678213	1.657381
H	0.422845	1.705840	3.074369
O	-0.098293	-1.337959	-3.492824
H	-0.298279	-1.779409	-4.323555
H	-0.843718	-0.716242	-3.329769
O	2.139541	-0.458952	-0.346480
H	1.705143	-1.295813	-0.636468
H	1.387503	0.170185	-0.249431
O	-3.199974	1.260356	2.002546
H	-3.482742	2.132461	1.709005
H	-2.313133	1.408917	2.369632
O	2.053852	0.421048	-3.197425
H	1.354926	-0.218812	-3.428666
H	2.273208	0.181484	-2.283803
O	-0.157384	-1.200970	2.842171
H	-0.395749	-0.258340	2.779482
H	0.808551	-1.194176	2.695734
O	-1.215552	-2.302932	0.682486
H	-0.817935	-1.922949	1.511636
H	-1.777131	-3.030760	0.967529
O	0.206879	2.409527	-2.581170
H	-0.608262	1.956946	-2.845690
H	0.911622	1.783940	-2.851466
O	0.057767	1.284248	-0.083568
H	-0.770717	0.773922	-0.195533
H	-2.828903	0.426080	-3.417098
H	0.124454	1.822475	-0.903939
H	-2.234243	0.318935	-1.989084

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	H42	0.980144
O1	H40	0.962289
H2	O10	0.977994
H3	O12	0.976939
O4	H5	0.982846
O4	H8	0.981264
O6	H7	0.962169
O6	H9	0.990561
O10	H11	0.961984
O12	H13	0.974868
O14	H15	0.976342
O14	H16	0.981197
O17	H19	0.984265
O17	H18	0.961762
O20	H22	0.985288
O20	H21	0.986474
O23	H25	0.971241
O23	H24	0.962648
O26	H28	0.969646
O26	H27	0.975393
O29	H30	0.974320
O29	H31	0.976996
O32	H33	0.994975
O32	H34	0.962473
O35	H37	0.980348
O35	H36	0.969152
O38	H41	0.983435
O38	H39	0.979466

Solvation input


CPCM Dielectric	-0.09603777Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05435783	Eh
Nuclear Repulsion	1297.88708025	Eh
Electronic Energy	-2365.94143808	Eh
One Electron Energy	-4060.69452153	Eh
Two Electron Energy	1694.75308346	Eh
Potential Energy	-2129.31690678	Eh
Kinetic Energy	1061.26254896	Eh
Virial Ratio	2.00639974

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17554	-0.42659	-2.60213
y	-1.77495	-0.21068	-1.98564
z	-0.13243	0.03086	-0.10157
μ [Debye]			8.32381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05435783	Eh
Dispersion correction	-0.01924007	Eh
Final Single Point Energy	-1067.93515742	Eh
CPCM Dielectric	-0.09603777	Eh
Nuclear Repulsion	1297.88708025	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF165_orca
O	-2.008617	0.497206	-2.921246
H	2.330914	0.746074	3.226077
H	0.062295	-2.624553	-0.548224
O	-2.388573	-0.068407	-0.287025
H	-2.055917	-0.930516	0.047507
O	2.533661	-0.775903	2.284733
H	3.250630	-1.392944	2.460433
H	-2.754417	0.400973	0.493383
H	2.475207	-0.685269	1.300088
O	2.078285	1.551475	3.719890
H	1.960030	1.245593	4.624273
O	0.788287	-2.673490	-1.199938
H	0.418208	-2.282782	-2.013214
O	-0.443272	1.686515	2.602491
H	-0.209194	1.682861	1.654312
H	0.417335	1.713384	3.072982
O	-0.104056	-1.333209	-3.491684
H	-0.307634	-1.777784	-4.320157
H	-0.848666	-0.710090	-3.327636
O	2.146744	-0.465272	-0.346741
H	1.711388	-1.300701	-0.639330
H	1.396214	0.165529	-0.249806
O	-3.197742	1.260377	1.997592
H	-3.481172	2.130469	1.699085
H	-2.310841	1.411761	2.364343
O	2.051182	0.422468	-3.202418
H	1.350275	-0.217032	-3.431253
H	2.276769	0.181748	-2.290719
O	-0.158213	-1.197380	2.841840
H	-0.400981	-0.256146	2.777200
H	0.808060	-1.187410	2.694730
O	-1.211062	-2.306013	0.683502
H	-0.815260	-1.923867	1.512530
H	-1.771414	-3.034621	0.969060
O	0.209782	2.410665	-2.572358
H	-0.606949	1.962454	-2.838960
H	0.912976	1.784886	-2.847705
O	0.064567	1.276986	-0.080080
H	-0.763631	0.766073	-0.191840
H	-2.833901	0.421503	-3.410460
H	0.129898	1.817122	-0.899614
H	-2.234207	0.318210	-1.983960

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	H42	0.980528
O1	H40	0.962369
H2	O10	0.977928
H3	O12	0.976827
O4	H5	0.982753
O4	H8	0.981426
O6	H7	0.962109
O6	H9	0.990534
O10	H11	0.962007
O12	H13	0.975207
O14	H15	0.976652
O14	H16	0.981187
O17	H19	0.984699
O17	H18	0.962008
O20	H22	0.985191
O20	H21	0.986451
O23	H25	0.971605
O23	H24	0.962548
O26	H28	0.969552
O26	H27	0.976010
O29	H30	0.974185
O29	H31	0.977458
O32	H33	0.994978
O32	H34	0.962501
O35	H37	0.980764
O35	H36	0.969030
O38	H41	0.983693
O38	H39	0.979507

Solvation input


CPCM Dielectric	-0.09604685Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05435188	Eh
Nuclear Repulsion	1298.15289016	Eh
Electronic Energy	-2366.20724205	Eh
One Electron Energy	-4061.21783554	Eh
Two Electron Energy	1695.01059350	Eh
Potential Energy	-2129.30880701	Eh
Kinetic Energy	1061.25445513	Eh
Virial Ratio	2.00640741

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17740	-0.42141	-2.59881
y	-1.78717	-0.21125	-1.99842
z	-0.12818	0.02693	-0.10125
μ [Debye]			8.33684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05435188	Eh
Dispersion correction	-0.01924886	Eh
Final Single Point Energy	-1067.93516956	Eh
CPCM Dielectric	-0.09604685	Eh
Nuclear Repulsion	1298.15289016	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF165_orca
O	-2.008617	0.497206	-2.921246
H	2.330914	0.746074	3.226077
H	0.062295	-2.624553	-0.548224
O	-2.388573	-0.068407	-0.287025
H	-2.055917	-0.930516	0.047507
O	2.533661	-0.775903	2.284733
H	3.250630	-1.392944	2.460433
H	-2.754417	0.400973	0.493383
H	2.475207	-0.685269	1.300088
O	2.078285	1.551475	3.719890
H	1.960030	1.245593	4.624273
O	0.788287	-2.673490	-1.199938
H	0.418208	-2.282782	-2.013214
O	-0.443272	1.686515	2.602491
H	-0.209194	1.682861	1.654312
H	0.417335	1.713384	3.072982
O	-0.104056	-1.333209	-3.491684
H	-0.307634	-1.777784	-4.320157
H	-0.848666	-0.710090	-3.327636
O	2.146744	-0.465272	-0.346741
H	1.711388	-1.300701	-0.639330
H	1.396214	0.165529	-0.249806
O	-3.197742	1.260377	1.997592
H	-3.481172	2.130469	1.699085
H	-2.310841	1.411761	2.364343
O	2.051182	0.422468	-3.202418
H	1.350275	-0.217032	-3.431253
H	2.276769	0.181748	-2.290719
O	-0.158213	-1.197380	2.841840
H	-0.400981	-0.256146	2.777200
H	0.808060	-1.187410	2.694730
O	-1.211062	-2.306013	0.683502
H	-0.815260	-1.923867	1.512530
H	-1.771414	-3.034621	0.969060
O	0.209782	2.410665	-2.572358
H	-0.606949	1.962454	-2.838960
H	0.912976	1.784886	-2.847705
O	0.064567	1.276986	-0.080080
H	-0.763631	0.766073	-0.191840
H	-2.833901	0.421503	-3.410460
H	0.129898	1.817122	-0.899614
H	-2.234207	0.318210	-1.983960

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	H42	0.980528
O1	H40	0.962369
H2	O10	0.977928
H3	O12	0.976827
O4	H5	0.982753
O4	H8	0.981426
O6	H7	0.962109
O6	H9	0.990534
O10	H11	0.962007
O12	H13	0.975207
O14	H15	0.976652
O14	H16	0.981187
O17	H19	0.984699
O17	H18	0.962008
O20	H22	0.985191
O20	H21	0.986451
O23	H25	0.971605
O23	H24	0.962548
O26	H28	0.969552
O26	H27	0.976010
O29	H30	0.974185
O29	H31	0.977458
O32	H33	0.994978
O32	H34	0.962501
O35	H37	0.980764
O35	H36	0.969030
O38	H41	0.983693
O38	H39	0.979507

Solvation input


CPCM Dielectric	-0.09604660Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1068.05438861	Eh
Nuclear Repulsion	1298.15289016	Eh
Electronic Energy	-2366.20727877	Eh
One Electron Energy	-4061.22013364	Eh
Two Electron Energy	1695.01285487	Eh
Potential Energy	-2129.31123663	Eh
Kinetic Energy	1061.25684802	Eh
Virial Ratio	2.00640518

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.17740	-0.42117	-2.59856
y	-1.78717	-0.21107	-1.99824
z	-0.12818	0.02697	-0.10121
μ [Debye]			8.33606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05438861	Eh
Dispersion correction	-0.01924886	Eh
Final Single Point Energy	-1067.93520628	Eh
CPCM Dielectric	-0.0960466	Eh
Nuclear Repulsion	1298.15289016	Eh

Report data

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GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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