/7H2O/7H2O-solo/water CONF34

Title:	/7H2O/7H2O-solo/water CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496087
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14O7
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 )
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]

21
/7H2O/7H2O-solo/water CONF34_orca
O	-1.466170	2.158190	-1.160132
H	-0.800090	2.172428	-0.441766
H	-2.293761	2.379904	-0.724151
H	2.212574	1.188990	-1.502915
O	-1.141817	-0.341771	1.715826
H	-1.512247	-0.548670	0.844745
O	-1.584798	-0.576547	-1.193689
H	-2.260771	-0.884577	-1.804643
H	-0.598140	0.450771	1.542069
H	-1.573962	0.403175	-1.274212
O	2.287504	0.701411	-0.676460
H	1.853939	-0.168133	-0.860011
O	0.997335	-1.636555	-1.070810
H	0.093968	-1.294981	-1.214291
H	0.986779	-1.946137	-0.141894
O	0.815822	-2.264648	1.636703
H	0.358325	-3.107915	1.710330
H	0.108196	-1.592063	1.747022
O	0.386281	1.819633	0.834075
H	1.138876	1.429337	0.321921
H	0.764047	2.515432	1.380276

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	0.979753
O1	H3	0.961324
H4	O11	0.962484
O5	H6	0.968921
O5	H9	0.976678
O7	H10	0.983085
O7	H8	0.961814
O11	H12	0.988826
O13	H15	0.979202
O13	H14	0.976387
O16	H18	0.982484
O16	H17	0.962197
O19	H21	0.961862
O19	H20	0.990471

Solvation input


CPCM Dielectric	-0.06119079Eh
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	-534.00938701	Eh
Nuclear Repulsion	392.26567808	Eh
Electronic Energy	-926.27506509	Eh
One Electron Energy	-1517.58383647	Eh
Two Electron Energy	591.30877138	Eh
Potential Energy	-1064.67622142	Eh
Kinetic Energy	530.66683440	Eh
Virial Ratio	2.00629878

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.75676	-0.09460	-1.85136
y	1.06387	0.28426	1.34813
z	-0.48988	-0.02311	-0.51299
μ [Debye]			5.96546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00938701	Eh
Dispersion correction	-0.00749322	Eh
Final Single Point Energy	-533.95807808	Eh
CPCM Dielectric	-0.06119079	Eh
Nuclear Repulsion	392.26567808	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF34_orca
O	-1.462627	2.153828	-1.160902
H	-0.800255	2.169388	-0.439033
H	-2.291420	2.383583	-0.729293
H	2.215995	1.188571	-1.502710
O	-1.139602	-0.344027	1.714769
H	-1.510930	-0.547362	0.843194
O	-1.585942	-0.579137	-1.191950
H	-2.265935	-0.886731	-1.798526
H	-0.597143	0.449598	1.542418
H	-1.575908	0.400546	-1.272477
O	2.287074	0.703635	-0.674449
H	1.853320	-0.165812	-0.857424
O	0.998660	-1.633097	-1.069503
H	0.093141	-1.296917	-1.212975
H	0.986464	-1.946433	-0.141909
O	0.814851	-2.268615	1.636632
H	0.351671	-3.109225	1.700782
H	0.110902	-1.592333	1.748190
O	0.387583	1.819180	0.836325
H	1.141102	1.437105	0.319167
H	0.760890	2.521533	1.377670

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	0.979833
O1	H3	0.962274
H4	O11	0.962409
O5	H6	0.968954
O5	H9	0.976631
O7	H10	0.983038
O7	H8	0.961737
O11	H12	0.988717
O13	H15	0.979162
O13	H14	0.976507
O16	H18	0.982521
O16	H17	0.961913
O19	H21	0.962139
O19	H20	0.990568

Solvation input


CPCM Dielectric	-0.06120978Eh
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	-534.00945970	Eh
Nuclear Repulsion	392.34395417	Eh
Electronic Energy	-926.35341387	Eh
One Electron Energy	-1517.75090746	Eh
Two Electron Energy	591.39749359	Eh
Potential Energy	-1064.67635657	Eh
Kinetic Energy	530.66689687	Eh
Virial Ratio	2.00629880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.77135	-0.09445	-1.86580
y	1.08372	0.28364	1.36735
z	-0.50339	-0.02546	-0.52885
μ [Debye]			6.03137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0094597	Eh
Dispersion correction	-0.00749407	Eh
Final Single Point Energy	-533.95810919	Eh
CPCM Dielectric	-0.06120978	Eh
Nuclear Repulsion	392.34395417	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF34_orca
O	-1.459179	2.146609	-1.165268
H	-0.796024	2.164453	-0.443814
H	-2.286237	2.385156	-0.732936
H	2.219269	1.192244	-1.500674
O	-1.136483	-0.343782	1.714228
H	-1.506058	-0.546388	0.841492
O	-1.590439	-0.584143	-1.184651
H	-2.275553	-0.891012	-1.785782
H	-0.592618	0.448649	1.541274
H	-1.576563	0.395262	-1.270027
O	2.286627	0.708930	-0.671252
H	1.852373	-0.160354	-0.854838
O	1.000700	-1.627575	-1.068340
H	0.093520	-1.294297	-1.209298
H	0.988280	-1.942071	-0.141172
O	0.809656	-2.274231	1.634995
H	0.344515	-3.114419	1.686121
H	0.105256	-1.598265	1.745876
O	0.388150	1.824124	0.835797
H	1.143478	1.435318	0.325695
H	0.759223	2.533088	1.370563

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	0.980096
O1	H3	0.963245
H4	O11	0.962326
O5	H6	0.969176
O5	H9	0.976550
O7	H10	0.983217
O7	H8	0.961722
O11	H12	0.988906
O13	H15	0.979134
O13	H14	0.976688
O16	H18	0.982550
O16	H17	0.961710
O19	H21	0.962445
O19	H20	0.990906

Solvation input


CPCM Dielectric	-0.06119116Eh
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	-534.00956701	Eh
Nuclear Repulsion	392.45061489	Eh
Electronic Energy	-926.46018190	Eh
One Electron Energy	-1517.95647834	Eh
Two Electron Energy	591.49629644	Eh
Potential Energy	-1064.67443334	Eh
Kinetic Energy	530.66486634	Eh
Virial Ratio	2.00630285

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.76894	-0.09342	-1.86236
y	1.08831	0.28242	1.37073
z	-0.51485	-0.02883	-0.54368
μ [Debye]			6.03797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00956701	Eh
Dispersion correction	-0.00750032	Eh
Final Single Point Energy	-533.95813015	Eh
CPCM Dielectric	-0.06119116	Eh
Nuclear Repulsion	392.45061489	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF34_orca
O	-1.453132	2.140297	-1.170841
H	-0.791443	2.157934	-0.447616
H	-2.279742	2.382184	-0.740246
H	2.223858	1.196711	-1.497002
O	-1.131814	-0.344823	1.713397
H	-1.501183	-0.545238	0.839600
O	-1.594940	-0.589086	-1.174826
H	-2.285023	-0.897567	-1.769640
H	-0.589179	0.448769	1.542205
H	-1.581796	0.390402	-1.263266
O	2.288318	0.713949	-0.666981
H	1.852617	-0.154882	-0.851097
O	1.002935	-1.621304	-1.067819
H	0.095085	-1.289264	-1.207151
H	0.990063	-1.937948	-0.141296
O	0.802372	-2.284170	1.629412
H	0.331292	-3.121459	1.673944
H	0.102114	-1.603952	1.742717
O	0.389456	1.828289	0.836141
H	1.145941	1.445232	0.322506
H	0.756100	2.543241	1.365848

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	0.980407
O1	H3	0.962915
H4	O11	0.962366
O5	H6	0.969598
O5	H9	0.976498
O7	H10	0.983560
O7	H8	0.961862
O11	H12	0.989243
O13	H15	0.979221
O13	H14	0.976655
O16	H18	0.982800
O16	H17	0.961744
O19	H21	0.962379
O19	H20	0.991374

Solvation input


CPCM Dielectric	-0.06130066Eh
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	-534.00969850	Eh
Nuclear Repulsion	392.56516457	Eh
Electronic Energy	-926.57486307	Eh
One Electron Energy	-1518.18171334	Eh
Two Electron Energy	591.60685027	Eh
Potential Energy	-1064.67395250	Eh
Kinetic Energy	530.66425400	Eh
Virial Ratio	2.00630426

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.77933	-0.09291	-1.87223
y	1.10526	0.27981	1.38507
z	-0.52227	-0.03161	-0.55388
μ [Debye]			6.08465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0096985	Eh
Dispersion correction	-0.00750528	Eh
Final Single Point Energy	-533.95815219	Eh
CPCM Dielectric	-0.06130066	Eh
Nuclear Repulsion	392.56516457	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF34_orca
O	-1.444027	2.127513	-1.180039
H	-0.784317	2.150936	-0.454760
H	-2.269645	2.379746	-0.755225
H	2.231033	1.207024	-1.491103
O	-1.124884	-0.345896	1.712705
H	-1.495175	-0.541930	0.837544
O	-1.603227	-0.597353	-1.153722
H	-2.301334	-0.908754	-1.737956
H	-0.582403	0.448654	1.546042
H	-1.584543	0.381340	-1.253744
O	2.292801	0.725441	-0.660090
H	1.857396	-0.143931	-0.844003
O	1.007511	-1.606788	-1.065150
H	0.095585	-1.287300	-1.206505
H	0.991969	-1.936240	-0.142545
O	0.789889	-2.301109	1.620389
H	0.308444	-3.133968	1.648201
H	0.096660	-1.613585	1.737559
O	0.390176	1.836767	0.833933
H	1.149112	1.456317	0.321144
H	0.750885	2.560467	1.355309

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	0.980712
O1	H3	0.962150
H4	O11	0.962455
O5	H6	0.970284
O5	H9	0.976408
O7	H10	0.983968
O7	H8	0.962109
O11	H12	0.989550
O13	H15	0.979786
O13	H14	0.976557
O16	H18	0.983354
O16	H17	0.962402
O19	H21	0.962126
O19	H20	0.991806

Solvation input


CPCM Dielectric	-0.06118138Eh
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	-534.00991497	Eh
Nuclear Repulsion	392.77825843	Eh
Electronic Energy	-926.78817340	Eh
One Electron Energy	-1518.61965213	Eh
Two Electron Energy	591.83147873	Eh
Potential Energy	-1064.67298008	Eh
Kinetic Energy	530.66306511	Eh
Virial Ratio	2.00630692

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79191	-0.09270	-1.88461
y	1.11671	0.27585	1.39257
z	-0.54611	-0.03732	-0.58343
μ [Debye]			6.13801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00991497	Eh
Dispersion correction	-0.00751161	Eh
Final Single Point Energy	-533.95817997	Eh
CPCM Dielectric	-0.06118138	Eh
Nuclear Repulsion	392.77825843	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF34_orca
O	-1.412255	2.082321	-1.212138
H	-0.762432	2.123274	-0.476957
H	-2.236421	2.380120	-0.812898
H	2.264486	1.243470	-1.468866
O	-1.102648	-0.351426	1.711329
H	-1.472478	-0.531908	0.830021
O	-1.625224	-0.624893	-1.083143
H	-2.363209	-0.951525	-1.613838
H	-0.560699	0.446277	1.562651
H	-1.599009	0.350927	-1.221512
O	2.308275	0.760725	-0.636879
H	1.865352	-0.104640	-0.826919
O	1.025994	-1.565111	-1.057544
H	0.106032	-1.272559	-1.202086
H	1.005879	-1.923303	-0.143994
O	0.744987	-2.362317	1.589945
H	0.221921	-3.175833	1.549702
H	0.079876	-1.646334	1.720240
O	0.392666	1.862743	0.827925
H	1.161838	1.491390	0.321144
H	0.728992	2.626087	1.311782

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	0.982058
O1	H3	0.962978
H4	O11	0.962893
O5	H6	0.972652
O5	H9	0.975779
O7	H10	0.985930
O7	H8	0.965892
O11	H12	0.990531
O13	H14	0.976119
O13	H15	0.981468
O16	H17	0.968001
O16	H18	0.985891
O19	H21	0.964327
O19	H20	0.993154

Solvation input


CPCM Dielectric	-0.06133822Eh
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	-534.01040404	Eh
Nuclear Repulsion	393.29461607	Eh
Electronic Energy	-927.30502011	Eh
One Electron Energy	-1519.69923088	Eh
Two Electron Energy	592.39421077	Eh
Potential Energy	-1064.64261063	Eh
Kinetic Energy	530.63220659	Eh
Virial Ratio	2.00636636

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.85072	-0.09140	-1.94212
y	1.20805	0.26399	1.47204
z	-0.62471	-0.05976	-0.68447
μ [Debye]			6.43392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01040404	Eh
Dispersion correction	-0.00753055	Eh
Final Single Point Energy	-533.9580832	Eh
CPCM Dielectric	-0.06133822	Eh
Nuclear Repulsion	393.29461607	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF34_orca
O	-1.428220	2.104097	-1.196646
H	-0.774209	2.137007	-0.465892
H	-2.253492	2.381816	-0.787483
H	2.250176	1.226155	-1.479129
O	-1.114365	-0.348831	1.712967
H	-1.483869	-0.536922	0.834446
O	-1.613304	-0.610579	-1.116010
H	-2.332841	-0.931115	-1.669823
H	-0.571734	0.447011	1.556590
H	-1.592136	0.366260	-1.236834
O	2.301972	0.742891	-0.648251
H	1.862146	-0.123821	-0.836170
O	1.017473	-1.586509	-1.061940
H	0.102629	-1.278778	-1.205380
H	0.999997	-1.930207	-0.144081
O	0.765614	-2.332643	1.602645
H	0.264482	-3.154964	1.598026
H	0.086604	-1.631441	1.727620
O	0.390872	1.850049	0.830177
H	1.155328	1.473748	0.321682
H	0.738795	2.594200	1.331462

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	0.981231
O1	H3	0.962089
H4	O11	0.962593
O5	H6	0.971448
O5	H9	0.975842
O7	H10	0.984511
O7	H8	0.962905
O11	H12	0.989924
O13	H14	0.975814
O13	H15	0.980254
O16	H17	0.962999
O16	H18	0.984052
O19	H21	0.962340
O19	H20	0.992251

Solvation input


CPCM Dielectric	-0.06116560Eh
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	-534.01022489	Eh
Nuclear Repulsion	393.09134588	Eh
Electronic Energy	-927.10157077	Eh
One Electron Energy	-1519.26072803	Eh
Two Electron Energy	592.15915726	Eh
Potential Energy	-1064.66606954	Eh
Kinetic Energy	530.65584465	Eh
Virial Ratio	2.00632120

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.82138	-0.09241	-1.91379
y	1.16697	0.26927	1.43623
z	-0.58336	-0.04684	-0.63020
μ [Debye]			6.28936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01022489	Eh
Dispersion correction	-0.00752063	Eh
Final Single Point Energy	-533.95819439	Eh
CPCM Dielectric	-0.0611656	Eh
Nuclear Repulsion	393.09134588	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF34_orca
O	-1.426561	2.099442	-1.199934
H	-0.774208	2.132797	-0.467622
H	-2.251345	2.386086	-0.796027
H	2.255296	1.228098	-1.477046
O	-1.112951	-0.350305	1.714079
H	-1.480369	-0.536384	0.833975
O	-1.612963	-0.611937	-1.109147
H	-2.341501	-0.934772	-1.649480
H	-0.570897	0.446167	1.560836
H	-1.592476	0.364237	-1.235422
O	2.304830	0.746043	-0.645435
H	1.866325	-0.121289	-0.833012
O	1.020539	-1.583046	-1.061712
H	0.104916	-1.278701	-1.205979
H	1.001917	-1.930385	-0.145405
O	0.760825	-2.338681	1.598631
H	0.255324	-3.157392	1.583698
H	0.084880	-1.635336	1.725858
O	0.390088	1.852536	0.830307
H	1.155614	1.477003	0.323017
H	0.734636	2.603253	1.323793

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	0.981304
O1	H3	0.962068
H4	O11	0.962501
O5	H6	0.971702
O5	H9	0.975538
O7	H10	0.984521
O7	H8	0.962782
O11	H12	0.989816
O13	H14	0.975605
O13	H15	0.980107
O16	H17	0.962311
O16	H18	0.983759
O19	H21	0.962194
O19	H20	0.992168

Solvation input


CPCM Dielectric	-0.06113906Eh
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	-534.01026357	Eh
Nuclear Repulsion	393.12275468	Eh
Electronic Energy	-927.13301824	Eh
One Electron Energy	-1519.33265450	Eh
Two Electron Energy	592.19963626	Eh
Potential Energy	-1064.67549666	Eh
Kinetic Energy	530.66523309	Eh
Virial Ratio	2.00630347

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83078	-0.09446	-1.92524
y	1.17802	0.26948	1.44750
z	-0.59297	-0.04888	-0.64185
μ [Debye]			6.33605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01026357	Eh
Dispersion correction	-0.00752028	Eh
Final Single Point Energy	-533.95820282	Eh
CPCM Dielectric	-0.06113906	Eh
Nuclear Repulsion	393.12275468	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF34_orca
O	-1.426561	2.099442	-1.199934
H	-0.774208	2.132797	-0.467622
H	-2.251345	2.386086	-0.796027
H	2.255296	1.228098	-1.477046
O	-1.112951	-0.350305	1.714079
H	-1.480369	-0.536384	0.833975
O	-1.612963	-0.611937	-1.109147
H	-2.341501	-0.934772	-1.649480
H	-0.570897	0.446167	1.560836
H	-1.592476	0.364237	-1.235422
O	2.304830	0.746043	-0.645435
H	1.866325	-0.121289	-0.833012
O	1.020539	-1.583046	-1.061712
H	0.104916	-1.278701	-1.205979
H	1.001917	-1.930385	-0.145405
O	0.760825	-2.338681	1.598631
H	0.255324	-3.157392	1.583698
H	0.084880	-1.635336	1.725858
O	0.390088	1.852536	0.830307
H	1.155614	1.477003	0.323017
H	0.734636	2.603253	1.323793

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	0.981304
O1	H3	0.962068
H4	O11	0.962501
O5	H6	0.971702
O5	H9	0.975538
O7	H10	0.984521
O7	H8	0.962782
O11	H12	0.989816
O13	H14	0.975605
O13	H15	0.980107
O16	H17	0.962311
O16	H18	0.983759
O19	H21	0.962194
O19	H20	0.992168

Solvation input


CPCM Dielectric	-0.06113893Eh
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	-534.01022704	Eh
Nuclear Repulsion	393.12275468	Eh
Electronic Energy	-927.13298172	Eh
One Electron Energy	-1519.33066437	Eh
Two Electron Energy	592.19768266	Eh
Potential Energy	-1064.67310820	Eh
Kinetic Energy	530.66288116	Eh
Virial Ratio	2.00630786

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83078	-0.09449	-1.92527
y	1.17802	0.26940	1.44742
z	-0.59297	-0.04892	-0.64189
μ [Debye]			6.33603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.01022704	Eh
Dispersion correction	-0.00752028	Eh
Final Single Point Energy	-533.95816629	Eh
CPCM Dielectric	-0.06113893	Eh
Nuclear Repulsion	393.12275468	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