/15H2O/14H2O/water CONF180

Title:	/15H2O/14H2O/water CONF180_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496907
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 CONF180_orca
O	2.536771	1.370877	-2.772813
H	-2.364068	2.398011	2.498437
H	-1.409768	-0.829000	-2.060377
O	-1.937739	-1.560496	-0.631291
H	-2.234797	-2.470321	-0.736845
O	-1.158356	-0.790551	3.459216
H	-1.513969	0.071462	3.181188
H	-2.659013	-1.093679	-0.126890
H	-0.572482	-1.033623	2.722254
O	-2.155934	1.537866	2.121670
H	-1.332937	1.659906	1.593616
O	-0.996982	-0.372299	-2.830070
H	-1.633587	-0.432205	-3.548940
O	-0.056992	2.066213	-1.901743
H	0.861451	1.966799	-2.212899
H	-0.497298	1.265559	-2.248032
O	-3.774847	-0.353048	0.846008
H	-3.287606	0.395109	1.239485
H	-3.780796	-1.022543	1.562784
O	2.704626	2.199504	1.434633
H	2.853191	1.743338	2.268459
H	1.768089	2.000776	1.208697
O	1.666259	-1.162875	-3.140475
H	1.920896	-1.457285	-2.246154
H	0.711037	-0.971459	-3.075202
O	3.893200	0.601243	-0.452062
H	3.538118	0.956133	-1.288566
H	3.501458	1.175201	0.242178
O	0.229209	-1.165956	1.010823
H	1.050564	-1.417064	0.534228
H	-0.513368	-1.395024	0.414548
O	-3.458331	-2.179548	2.897225
H	-4.075976	-1.931912	3.592127
H	-2.615004	-1.744829	3.151846
O	2.457562	-1.639578	-0.469023
H	3.031769	-0.830623	-0.404506
H	3.025689	-2.385671	-0.252767
O	0.158831	1.540477	0.737990
H	0.063087	1.738316	-0.226542
H	2.941500	1.726904	-3.569756
H	0.225778	0.558263	0.801253
H	2.260998	0.449402	-2.999428

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	H40	0.962122
O1	H42	0.988191
H2	O10	0.961833
H3	O12	0.985594
O4	H8	0.996280
O4	H5	0.962895
O6	H7	0.973050
O6	H9	0.972340
O10	H11	0.985423
O12	H13	0.962096
O14	H16	0.977155
O14	H15	0.974802
O17	H18	0.975688
O17	H19	0.980830
O20	H21	0.961990
O20	H22	0.983688
O23	H24	0.975360
O23	H25	0.976396
O26	H28	0.982272
O26	H27	0.975587
O29	H30	0.982254
O29	H31	0.979508
O32	H34	0.982351
O32	H33	0.962132
O35	H36	0.994125
O35	H37	0.962388
O38	H39	0.989257
O38	H41	0.986523

Solvation input


CPCM Dielectric	-0.09320151Eh
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	-1068.05337952	Eh
Nuclear Repulsion	1274.90749358	Eh
Electronic Energy	-2342.96087310	Eh
One Electron Energy	-4015.26839983	Eh
Two Electron Energy	1672.30752674	Eh
Potential Energy	-2129.34769754	Eh
Kinetic Energy	1061.29431802	Eh
Virial Ratio	2.00636870

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.79208	-0.17377	-0.96585
y	-0.91037	-0.15416	-1.06453
z	-0.50439	-0.24676	-0.75116
μ [Debye]			4.12236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05337952	Eh
Dispersion correction	-0.01840631	Eh
Final Single Point Energy	-1067.93582914	Eh
CPCM Dielectric	-0.09320151	Eh
Nuclear Repulsion	1274.90749358	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF180_orca
O	2.540411	1.370396	-2.770872
H	-2.368123	2.398312	2.492685
H	-1.408758	-0.830256	-2.060639
O	-1.937850	-1.560987	-0.632182
H	-2.234107	-2.471080	-0.736140
O	-1.156532	-0.788849	3.460126
H	-1.514753	0.071542	3.180585
H	-2.657804	-1.094164	-0.125884
H	-0.572914	-1.033498	2.721662
O	-2.156317	1.537026	2.120518
H	-1.333233	1.659449	1.592677
O	-0.996924	-0.371601	-2.829788
H	-1.633335	-0.431638	-3.548876
O	-0.055625	2.067039	-1.902214
H	0.863312	1.966493	-2.211916
H	-0.496374	1.266574	-2.248594
O	-3.774708	-0.356742	0.846982
H	-3.288814	0.395018	1.236625
H	-3.781672	-1.021840	1.568260
O	2.705460	2.197836	1.435985
H	2.848951	1.739415	2.269519
H	1.768804	2.003479	1.206272
O	1.667246	-1.161780	-3.140598
H	1.920884	-1.456765	-2.246149
H	0.711658	-0.971446	-3.076411
O	3.894054	0.600238	-0.450863
H	3.540224	0.955838	-1.287626
H	3.501130	1.173417	0.243362
O	0.228820	-1.165662	1.009527
H	1.049930	-1.417360	0.532744
H	-0.514310	-1.395486	0.414087
O	-3.457747	-2.180751	2.900907
H	-4.075005	-1.928426	3.594003
H	-2.613787	-1.744212	3.153007
O	2.457334	-1.639602	-0.469695
H	3.032831	-0.831601	-0.404375
H	3.024231	-2.386811	-0.254043
O	0.158906	1.540861	0.737780
H	0.062831	1.736683	-0.227243
H	2.943876	1.728805	-3.567469
H	0.228110	0.558922	0.803136
H	2.249918	0.454997	-3.004602

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	H40	0.962189
O1	H42	0.988419
H2	O10	0.961865
H3	O12	0.985678
O4	H8	0.996291
O4	H5	0.962728
O6	H7	0.973005
O6	H9	0.972518
O10	H11	0.985429
O12	H13	0.962139
O14	H16	0.977232
O14	H15	0.974921
O17	H18	0.976247
O17	H19	0.981145
O20	H21	0.962039
O20	H22	0.983802
O23	H24	0.975391
O23	H25	0.976471
O26	H28	0.982279
O26	H27	0.975612
O29	H30	0.982291
O29	H31	0.979597
O32	H34	0.983051
O32	H33	0.961799
O35	H36	0.994147
O35	H37	0.962392
O38	H39	0.989366
O38	H41	0.986542

Solvation input


CPCM Dielectric	-0.09325229Eh
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	-1068.05335054	Eh
Nuclear Repulsion	1274.84453590	Eh
Electronic Energy	-2342.89788644	Eh
One Electron Energy	-4015.13547392	Eh
Two Electron Energy	1672.23758748	Eh
Potential Energy	-2129.34161191	Eh
Kinetic Energy	1061.28826137	Eh
Virial Ratio	2.00637441

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81518	-0.17511	-0.99029
y	-0.89935	-0.15403	-1.05338
z	-0.51820	-0.24654	-0.76474
μ [Debye]			4.15731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05335054	Eh
Dispersion correction	-0.0184058	Eh
Final Single Point Energy	-1067.93580511	Eh
CPCM Dielectric	-0.09325229	Eh
Nuclear Repulsion	1274.8445359	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF180_orca
O	2.538680	1.371696	-2.771062
H	-2.369208	2.398435	2.490748
H	-1.409581	-0.829390	-2.060091
O	-1.938276	-1.561049	-0.632029
H	-2.233308	-2.471484	-0.736257
O	-1.156467	-0.788289	3.459854
H	-1.513760	0.072601	3.180690
H	-2.658703	-1.095339	-0.125259
H	-0.572208	-1.032725	2.721813
O	-2.156710	1.536911	2.119538
H	-1.333646	1.659322	1.591653
O	-0.997414	-0.371487	-2.829537
H	-1.633699	-0.431618	-3.548723
O	-0.056081	2.067186	-1.902383
H	0.862822	1.967342	-2.212286
H	-0.496359	1.266474	-2.248754
O	-3.775090	-0.357346	0.847174
H	-3.288955	0.393883	1.237612
H	-3.781192	-1.023867	1.567194
O	2.705102	2.196934	1.436224
H	2.849786	1.738888	2.269758
H	1.768418	2.001509	1.207804
O	1.666378	-1.160611	-3.141598
H	1.921038	-1.456018	-2.247517
H	0.710918	-0.970323	-3.076195
O	3.893891	0.600176	-0.451180
H	3.539305	0.956136	-1.287544
H	3.501334	1.172851	0.243680
O	0.228716	-1.165828	1.009169
H	1.049918	-1.417253	0.532373
H	-0.514373	-1.395341	0.413509
O	-3.458006	-2.179547	2.902189
H	-4.074699	-1.927427	3.595810
H	-2.613570	-1.743963	3.154583
O	2.456957	-1.639633	-0.470638
H	3.032525	-0.831674	-0.404806
H	3.023637	-2.386989	-0.254906
O	0.158803	1.540640	0.737495
H	0.063405	1.738285	-0.227228
H	2.943655	1.729278	-3.567271
H	0.226813	0.558523	0.801219
H	2.259430	0.451909	-3.000554

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	H40	0.962195
O1	H42	0.988259
H2	O10	0.961861
H3	O12	0.985700
O4	H8	0.996352
O4	H5	0.962704
O6	H7	0.972997
O6	H9	0.972529
O10	H11	0.985435
O12	H13	0.962135
O14	H16	0.977219
O14	H15	0.974880
O17	H18	0.976276
O17	H19	0.981181
O20	H21	0.962039
O20	H22	0.983740
O23	H24	0.975448
O23	H25	0.976417
O26	H28	0.982287
O26	H27	0.975676
O29	H30	0.982304
O29	H31	0.979627
O32	H34	0.983112
O32	H33	0.961761
O35	H36	0.994188
O35	H37	0.962397
O38	H39	0.989371
O38	H41	0.986529

Solvation input


CPCM Dielectric	-0.09319358Eh
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	-1068.05338672	Eh
Nuclear Repulsion	1274.87353029	Eh
Electronic Energy	-2342.92691700	Eh
One Electron Energy	-4015.19905809	Eh
Two Electron Energy	1672.27214109	Eh
Potential Energy	-2129.34366351	Eh
Kinetic Energy	1061.29027679	Eh
Virial Ratio	2.00637254

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80009	-0.17429	-0.97437
y	-0.90517	-0.15420	-1.05938
z	-0.51222	-0.24594	-0.75816
μ [Debye]			4.13500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05338672	Eh
Dispersion correction	-0.01840608	Eh
Final Single Point Energy	-1067.93582998	Eh
CPCM Dielectric	-0.09319358	Eh
Nuclear Repulsion	1274.87353029	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF180_orca
O	2.541635	1.371714	-2.769258
H	-2.370707	2.398129	2.488438
H	-1.409994	-0.829053	-2.059489
O	-1.938469	-1.561895	-0.631735
H	-2.232808	-2.472559	-0.736329
O	-1.155759	-0.786962	3.459598
H	-1.513106	0.073853	3.180214
H	-2.659487	-1.096925	-0.124905
H	-0.571686	-1.031637	2.721587
O	-2.158045	1.536780	2.117003
H	-1.334525	1.659264	1.589812
O	-0.997799	-0.371221	-2.828974
H	-1.634127	-0.431189	-3.548103
O	-0.055102	2.067618	-1.903071
H	0.863956	1.967325	-2.212270
H	-0.495608	1.267040	-2.249451
O	-3.775114	-0.359168	0.847537
H	-3.288967	0.391812	1.237969
H	-3.780331	-1.026194	1.566993
O	2.704584	2.195482	1.437305
H	2.848541	1.736504	2.270441
H	1.768029	2.000353	1.208314
O	1.665877	-1.159013	-3.142516
H	1.920742	-1.453718	-2.248254
H	0.710235	-0.969727	-3.077265
O	3.894505	0.599053	-0.449733
H	3.541161	0.954006	-1.287080
H	3.501563	1.173045	0.243828
O	0.228638	-1.165606	1.008702
H	1.049870	-1.417021	0.531974
H	-0.514358	-1.394870	0.412824
O	-3.457297	-2.177838	2.904644
H	-4.074172	-1.926320	3.598530
H	-2.613228	-1.742413	3.157582
O	2.456366	-1.639788	-0.471575
H	3.031945	-0.831858	-0.405238
H	3.022967	-2.387310	-0.256230
O	0.158418	1.540898	0.736570
H	0.063136	1.738080	-0.228191
H	2.945194	1.730358	-3.565679
H	0.226298	0.558770	0.800706
H	2.257253	0.453990	-3.000961

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	H40	0.962170
O1	H42	0.988320
H2	O10	0.961827
H3	O12	0.985709
O4	H8	0.996464
O4	H5	0.962748
O6	H7	0.973013
O6	H9	0.972454
O10	H11	0.985453
O12	H13	0.962110
O14	H16	0.977215
O14	H15	0.974849
O17	H18	0.976088
O17	H19	0.981105
O20	H21	0.962029
O20	H22	0.983691
O23	H24	0.975455
O23	H25	0.976391
O26	H28	0.982292
O26	H27	0.975702
O29	H30	0.982294
O29	H31	0.979630
O32	H34	0.982866
O32	H33	0.961912
O35	H36	0.994205
O35	H37	0.962392
O38	H39	0.989304
O38	H41	0.986558

Solvation input


CPCM Dielectric	-0.09320236Eh
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	-1068.05337702	Eh
Nuclear Repulsion	1274.91457592	Eh
Electronic Energy	-2342.96795295	Eh
One Electron Energy	-4015.27958402	Eh
Two Electron Energy	1672.31163108	Eh
Potential Energy	-2129.34443772	Eh
Kinetic Energy	1061.29106069	Eh
Virial Ratio	2.00637178

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.80497	-0.17531	-0.98028
y	-0.90592	-0.15391	-1.05983
z	-0.51542	-0.24586	-0.76128
μ [Debye]			4.14847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05337702	Eh
Dispersion correction	-0.01840741	Eh
Final Single Point Energy	-1067.93580847	Eh
CPCM Dielectric	-0.09320236	Eh
Nuclear Repulsion	1274.91457592	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF180_orca
O	2.544151	1.373144	-2.767164
H	-2.375259	2.398121	2.481180
H	-1.410028	-0.829931	-2.059155
O	-1.938419	-1.564011	-0.631901
H	-2.232397	-2.474862	-0.736001
O	-1.153753	-0.784187	3.459707
H	-1.512764	0.075659	3.179516
H	-2.659135	-1.099242	-0.124150
H	-0.571024	-1.029535	2.720900
O	-2.160273	1.535954	2.112964
H	-1.336887	1.658591	1.585542
O	-0.998793	-0.370042	-2.827943
H	-1.634943	-0.430219	-3.547191
O	-0.053964	2.068701	-1.904082
H	0.865206	1.968439	-2.212900
H	-0.494446	1.267975	-2.250119
O	-3.774477	-0.364571	0.848929
H	-3.289344	0.388644	1.236285
H	-3.780381	-1.027951	1.571810
O	2.704483	2.191698	1.439040
H	2.845288	1.732178	2.272438
H	1.767810	1.999143	1.208258
O	1.665361	-1.155796	-3.143891
H	1.919043	-1.452456	-2.249950
H	0.709857	-0.965554	-3.079040
O	3.895698	0.597490	-0.449027
H	3.540966	0.955126	-1.284651
H	3.502347	1.168053	0.247184
O	0.228562	-1.164987	1.007279
H	1.049369	-1.416719	0.529999
H	-0.514974	-1.395156	0.412367
O	-3.456399	-2.176392	2.910690
H	-4.072001	-1.921187	3.604530
H	-2.611670	-1.740524	3.160362
O	2.455492	-1.639864	-0.473903
H	3.032281	-0.832802	-0.407178
H	3.020965	-2.388348	-0.258943
O	0.157724	1.541307	0.735328
H	0.063027	1.738358	-0.229498
H	2.949028	1.732265	-3.562671
H	0.226229	0.559212	0.799558
H	2.258666	0.456066	-3.000249

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	H40	0.962146
O1	H42	0.988363
H2	O10	0.961839
H3	O12	0.985722
O4	H8	0.996621
O4	H5	0.962761
O6	H7	0.973001
O6	H9	0.972422
O10	H11	0.985484
O12	H13	0.962094
O14	H16	0.977204
O14	H15	0.974831
O17	H18	0.976080
O17	H19	0.981155
O20	H21	0.962048
O20	H22	0.983714
O23	H24	0.975445
O23	H25	0.976415
O26	H28	0.982332
O26	H27	0.975708
O29	H30	0.982288
O29	H31	0.979665
O32	H34	0.982794
O32	H33	0.962034
O35	H36	0.994227
O35	H37	0.962391
O38	H39	0.989286
O38	H41	0.986574

Solvation input


CPCM Dielectric	-0.09321434Eh
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	-1068.05339963	Eh
Nuclear Repulsion	1274.95730086	Eh
Electronic Energy	-2343.01070050	Eh
One Electron Energy	-4015.36263522	Eh
Two Electron Energy	1672.35193472	Eh
Potential Energy	-2129.34478103	Eh
Kinetic Energy	1061.29138139	Eh
Virial Ratio	2.00637150

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81235	-0.17660	-0.98894
y	-0.90190	-0.15381	-1.05571
z	-0.51924	-0.24583	-0.76507
μ [Debye]			4.15944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05339963	Eh
Dispersion correction	-0.01840951	Eh
Final Single Point Energy	-1067.93581366	Eh
CPCM Dielectric	-0.09321434	Eh
Nuclear Repulsion	1274.95730086	Eh

JOB |

Atomic coordinates [Å]

42
/15H2O/14H2O/water CONF180_orca
O	2.544151	1.373144	-2.767164
H	-2.375259	2.398121	2.481180
H	-1.410028	-0.829931	-2.059155
O	-1.938419	-1.564011	-0.631901
H	-2.232397	-2.474862	-0.736001
O	-1.153753	-0.784187	3.459707
H	-1.512764	0.075659	3.179516
H	-2.659135	-1.099242	-0.124150
H	-0.571024	-1.029535	2.720900
O	-2.160273	1.535954	2.112964
H	-1.336887	1.658591	1.585542
O	-0.998793	-0.370042	-2.827943
H	-1.634943	-0.430219	-3.547191
O	-0.053964	2.068701	-1.904082
H	0.865206	1.968439	-2.212900
H	-0.494446	1.267975	-2.250119
O	-3.774477	-0.364571	0.848929
H	-3.289344	0.388644	1.236285
H	-3.780381	-1.027951	1.571810
O	2.704483	2.191698	1.439040
H	2.845288	1.732178	2.272438
H	1.767810	1.999143	1.208258
O	1.665361	-1.155796	-3.143891
H	1.919043	-1.452456	-2.249950
H	0.709857	-0.965554	-3.079040
O	3.895698	0.597490	-0.449027
H	3.540966	0.955126	-1.284651
H	3.502347	1.168053	0.247184
O	0.228562	-1.164987	1.007279
H	1.049369	-1.416719	0.529999
H	-0.514974	-1.395156	0.412367
O	-3.456399	-2.176392	2.910690
H	-4.072001	-1.921187	3.604530
H	-2.611670	-1.740524	3.160362
O	2.455492	-1.639864	-0.473903
H	3.032281	-0.832802	-0.407178
H	3.020965	-2.388348	-0.258943
O	0.157724	1.541307	0.735328
H	0.063027	1.738358	-0.229498
H	2.949028	1.732265	-3.562671
H	0.226229	0.559212	0.799558
H	2.258666	0.456066	-3.000249

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	H40	0.962146
O1	H42	0.988363
H2	O10	0.961839
H3	O12	0.985722
O4	H8	0.996621
O4	H5	0.962761
O6	H7	0.973001
O6	H9	0.972422
O10	H11	0.985484
O12	H13	0.962094
O14	H16	0.977204
O14	H15	0.974831
O17	H18	0.976080
O17	H19	0.981155
O20	H21	0.962048
O20	H22	0.983714
O23	H24	0.975445
O23	H25	0.976415
O26	H28	0.982332
O26	H27	0.975708
O29	H30	0.982288
O29	H31	0.979665
O32	H34	0.982794
O32	H33	0.962034
O35	H36	0.994227
O35	H37	0.962391
O38	H39	0.989286
O38	H41	0.986574

Solvation input


CPCM Dielectric	-0.09321078Eh
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	-1068.05340896	Eh
Nuclear Repulsion	1274.95730086	Eh
Electronic Energy	-2343.01070982	Eh
One Electron Energy	-4015.36271933	Eh
Two Electron Energy	1672.35200951	Eh
Potential Energy	-2129.34457751	Eh
Kinetic Energy	1061.29116855	Eh
Virial Ratio	2.00637171

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81235	-0.17653	-0.98888
y	-0.90190	-0.15373	-1.05563
z	-0.51924	-0.24568	-0.76492
μ [Debye]			4.15904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1068.05340896	Eh
Dispersion correction	-0.01840951	Eh
Final Single Point Energy	-1067.93582298	Eh
CPCM Dielectric	-0.09321078	Eh
Nuclear Repulsion	1274.95730086	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