/9H2O/9Agua-solo/water CONF87

Title:	/9H2O/9Agua-solo/water CONF87_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497301
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
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]

27
/9H2O/9Agua-solo/water CONF87_orca
O	2.751159	0.309721	2.369222
H	3.260570	1.060512	2.047523
H	1.859011	0.679778	2.558487
H	-1.643350	1.447494	-0.120075
H	-1.372876	-0.583364	0.592559
H	-0.036003	3.315800	-0.088263
O	1.111270	0.874655	-1.767920
H	0.327030	0.444261	-2.155935
O	1.813466	-0.942214	0.176259
H	2.302222	-1.753507	0.010037
H	1.469456	0.209830	-1.149066
H	2.243559	-0.519811	0.958660
O	-0.866946	-1.329015	0.974752
H	0.059146	-1.173987	0.705091
O	-2.325345	0.770931	-0.278866
H	-2.114714	0.428695	-1.162595
O	-0.072521	2.381094	0.135771
H	0.413124	1.903157	-0.580986
O	-1.225575	-0.446470	-2.633321
H	-1.517835	-0.533041	-3.545794
H	-1.254263	-1.352986	-2.254587
O	-1.383906	-2.856242	-1.325461
H	-1.228801	-2.439518	-0.453757
H	-2.332666	-3.021207	-1.346791
O	0.182138	1.203102	2.637318
H	0.123502	1.693988	1.794298
H	-0.260717	0.365999	2.444965

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	0.962641
O1	H3	0.984221
H4	O15	0.973688
H5	O13	0.978791
H6	O17	0.961873
O7	H8	0.975104
O7	H11	0.976355
O9	H10	0.961618
O9	H12	0.987702
O13	H14	0.976933
O15	H16	0.970808
O17	H18	0.988947
O19	H20	0.962038
O19	H21	0.982870
O22	H23	0.978562
O22	H24	0.963231
O25	H26	0.977287
O25	H27	0.966365

Solvation input


CPCM Dielectric	-0.07145044Eh
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	-686.59184460	Eh
Nuclear Repulsion	607.40874670	Eh
Electronic Energy	-1294.00059130	Eh
One Electron Energy	-2156.69969101	Eh
Two Electron Energy	862.69909971	Eh
Potential Energy	-1368.83900807	Eh
Kinetic Energy	682.24716348	Eh
Virial Ratio	2.00636819

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.27378	0.21302	0.48680
y	0.20058	-0.01577	0.18481
z	-1.93252	-0.10527	-2.03779
μ [Debye]			5.34606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5918446	Eh
Dispersion correction	-0.01081374	Eh
Final Single Point Energy	-686.52254633	Eh
CPCM Dielectric	-0.07145044	Eh
Nuclear Repulsion	607.4087467	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF87_orca
O	2.749962	0.310618	2.367114
H	3.258824	1.061182	2.044822
H	1.858929	0.681003	2.559618
H	-1.644789	1.447405	-0.121670
H	-1.373448	-0.586806	0.589239
H	-0.038916	3.313652	-0.087530
O	1.112191	0.875278	-1.764280
H	0.331138	0.442235	-2.155822
O	1.810346	-0.944794	0.179149
H	2.298867	-1.756246	0.010323
H	1.469857	0.206725	-1.147719
H	2.242236	-0.523035	0.960526
O	-0.871059	-1.334947	0.968772
H	0.056280	-1.177458	0.705429
O	-2.323613	0.765658	-0.276581
H	-2.113577	0.427010	-1.162146
O	-0.073170	2.378436	0.135412
H	0.410542	1.902668	-0.583903
O	-1.221641	-0.444616	-2.631495
H	-1.523722	-0.525165	-3.541312
H	-1.255472	-1.351916	-2.255326
O	-1.382072	-2.851725	-1.329684
H	-1.224513	-2.438104	-0.457022
H	-2.329045	-3.023234	-1.344685
O	0.186581	1.211096	2.638270
H	0.126352	1.697981	1.793050
H	-0.256918	0.374747	2.448969

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	0.962372
O1	H3	0.983963
H4	O15	0.974463
H5	O13	0.977832
H6	O17	0.962032
O7	H8	0.975128
O7	H11	0.977259
O9	H10	0.962086
O9	H12	0.987400
O13	H14	0.976786
O15	H16	0.971094
O17	H18	0.988811
O19	H20	0.962033
O19	H21	0.982772
O22	H23	0.978492
O22	H24	0.962496
O25	H26	0.977283
O25	H27	0.965405

Solvation input


CPCM Dielectric	-0.07122511Eh
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	-686.59196513	Eh
Nuclear Repulsion	607.68068658	Eh
Electronic Energy	-1294.27265171	Eh
One Electron Energy	-2157.25888038	Eh
Two Electron Energy	862.98622867	Eh
Potential Energy	-1368.84822447	Eh
Kinetic Energy	682.25625934	Eh
Virial Ratio	2.00635495

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26434	0.21416	0.47850
y	0.20196	-0.01142	0.19054
z	-1.92984	-0.10215	-2.03199
μ [Debye]			5.32823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59196513	Eh
Dispersion correction	-0.01081842	Eh
Final Single Point Energy	-686.52259189	Eh
CPCM Dielectric	-0.07122511	Eh
Nuclear Repulsion	607.68068658	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF87_orca
O	2.747689	0.312413	2.362461
H	3.260811	1.058323	2.036961
H	1.859591	0.689734	2.553984
H	-1.645216	1.437017	-0.116239
H	-1.381424	-0.598119	0.582920
H	-0.044258	3.306225	-0.091353
O	1.115347	0.876000	-1.758995
H	0.334357	0.441229	-2.149522
O	1.802480	-0.951485	0.184228
H	2.290310	-1.763546	0.013578
H	1.468611	0.203790	-1.141604
H	2.236501	-0.528139	0.963417
O	-0.879400	-1.348115	0.957765
H	0.047640	-1.185094	0.697657
O	-2.326106	0.756066	-0.272203
H	-2.109649	0.419100	-1.157590
O	-0.078135	2.371055	0.132517
H	0.414471	1.895216	-0.581505
O	-1.218681	-0.438297	-2.625161
H	-1.530622	-0.512675	-3.532072
H	-1.249153	-1.347921	-2.252689
O	-1.374074	-2.843320	-1.337531
H	-1.222019	-2.427954	-0.463843
H	-2.318586	-3.023798	-1.351805
O	0.197079	1.231650	2.639873
H	0.132297	1.711370	1.790258
H	-0.249609	0.396936	2.457834

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	0.962095
O1	H3	0.983753
H4	O15	0.975515
H5	O13	0.977257
H6	O17	0.962189
O7	H8	0.975440
O7	H11	0.978690
O9	H10	0.962571
O9	H12	0.987285
O13	H14	0.976542
O15	H16	0.971756
O17	H18	0.989399
O19	H20	0.961939
O19	H21	0.983402
O22	H23	0.979275
O22	H24	0.961706
O25	H26	0.977841
O25	H27	0.964062

Solvation input


CPCM Dielectric	-0.07135491Eh
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	-686.59221329	Eh
Nuclear Repulsion	608.18649638	Eh
Electronic Energy	-1294.77870967	Eh
One Electron Energy	-2158.24956160	Eh
Two Electron Energy	863.47085193	Eh
Potential Energy	-1368.85736329	Eh
Kinetic Energy	682.26515000	Eh
Virial Ratio	2.00634220

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.26773	0.21929	0.48702
y	0.19957	-0.00128	0.19828
z	-1.92069	-0.09617	-2.01686
μ [Debye]			5.29783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59221329	Eh
Dispersion correction	-0.01083694	Eh
Final Single Point Energy	-686.52264694	Eh
CPCM Dielectric	-0.07135491	Eh
Nuclear Repulsion	608.18649638	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF87_orca
O	2.747241	0.313931	2.356299
H	3.265528	1.053872	2.025143
H	1.862707	0.700397	2.548515
H	-1.645619	1.426468	-0.111704
H	-1.388510	-0.606774	0.581494
H	-0.052053	3.299151	-0.094702
O	1.121723	0.874615	-1.750736
H	0.340667	0.441513	-2.144258
O	1.791255	-0.959916	0.190187
H	2.279066	-1.771607	0.018058
H	1.468484	0.198569	-1.133116
H	2.228539	-0.533295	0.966099
O	-0.892028	-1.367929	0.943034
H	0.039237	-1.195894	0.702321
O	-2.326670	0.745146	-0.268176
H	-2.105970	0.410172	-1.154055
O	-0.083020	2.364050	0.129833
H	0.410428	1.888385	-0.585012
O	-1.212030	-0.430164	-2.618940
H	-1.539512	-0.493160	-3.521570
H	-1.248545	-1.342858	-2.251815
O	-1.364128	-2.834911	-1.350232
H	-1.214818	-2.422779	-0.472757
H	-2.306634	-3.026815	-1.362309
O	0.210887	1.257009	2.640684
H	0.139361	1.726255	1.784708
H	-0.245191	0.424244	2.474087

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	0.962184
O1	H3	0.984227
H4	O15	0.975968
H5	O13	0.978040
H6	O17	0.962179
O7	H8	0.975954
O7	H11	0.979151
O9	H10	0.962512
O9	H12	0.987554
O13	H14	0.977135
O15	H16	0.972470
O17	H18	0.990329
O19	H20	0.962265
O19	H21	0.984441
O22	H23	0.980871
O22	H24	0.961920
O25	H26	0.978776
O25	H27	0.963981

Solvation input


CPCM Dielectric	-0.07135313Eh
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	-686.59244965	Eh
Nuclear Repulsion	608.62596936	Eh
Electronic Energy	-1295.21841901	Eh
One Electron Energy	-2159.13850076	Eh
Two Electron Energy	863.92008175	Eh
Potential Energy	-1368.85799777	Eh
Kinetic Energy	682.26554812	Eh
Virial Ratio	2.00634196

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.25030	0.22605	0.47634
y	0.20990	0.01152	0.22143
z	-1.89344	-0.08680	-1.98024
μ [Debye]			5.20744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59244965	Eh
Dispersion correction	-0.01084787	Eh
Final Single Point Energy	-686.52270241	Eh
CPCM Dielectric	-0.07135313	Eh
Nuclear Repulsion	608.62596936	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF87_orca
O	2.748906	0.315366	2.348561
H	3.273618	1.046965	2.008091
H	1.868829	0.713588	2.542040
H	-1.647524	1.416693	-0.107028
H	-1.400950	-0.624666	0.584368
H	-0.062176	3.292891	-0.101037
O	1.127779	0.871827	-1.739607
H	0.348092	0.442156	-2.140664
O	1.776930	-0.969146	0.198205
H	2.264642	-1.780199	0.024457
H	1.468678	0.192536	-1.122534
H	2.218459	-0.539776	0.970660
O	-0.905609	-1.394679	0.932046
H	0.028528	-1.212011	0.708554
O	-2.324485	0.731188	-0.262254
H	-2.103395	0.399832	-1.150038
O	-0.090272	2.358486	0.126304
H	0.409778	1.881404	-0.584598
O	-1.206591	-0.419130	-2.613215
H	-1.549642	-0.470053	-3.510968
H	-1.244052	-1.336136	-2.253537
O	-1.352069	-2.825755	-1.366784
H	-1.208649	-2.417156	-0.484007
H	-2.292125	-3.032268	-1.380679
O	0.228935	1.290262	2.639968
H	0.148022	1.744792	1.775582
H	-0.243053	0.460696	2.498808

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	0.962538
O1	H3	0.985165
H4	O15	0.975853
H5	O13	0.979369
H6	O17	0.962074
O7	H8	0.976410
O7	H11	0.978993
O9	H10	0.962215
O9	H12	0.987924
O13	H14	0.977716
O15	H16	0.973056
O17	H18	0.991483
O19	H20	0.962412
O19	H21	0.985734
O22	H23	0.983269
O22	H24	0.962573
O25	H26	0.979953
O25	H27	0.964820

Solvation input


CPCM Dielectric	-0.07121824Eh
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	-686.59264756	Eh
Nuclear Repulsion	608.94895639	Eh
Electronic Energy	-1295.54160395	Eh
One Electron Energy	-2159.81822538	Eh
Two Electron Energy	864.27662143	Eh
Potential Energy	-1368.85290659	Eh
Kinetic Energy	682.26025904	Eh
Virial Ratio	2.00635005

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22476	0.23346	0.45823
y	0.21845	0.02673	0.24519
z	-1.87196	-0.07825	-1.95021
μ [Debye]			5.13003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59264756	Eh
Dispersion correction	-0.01084932	Eh
Final Single Point Energy	-686.52276133	Eh
CPCM Dielectric	-0.07121824	Eh
Nuclear Repulsion	608.94895639	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF87_orca
O	2.750953	0.315587	2.345991
H	3.278863	1.042346	1.999785
H	1.872800	0.719380	2.538206
H	-1.647872	1.412411	-0.102221
H	-1.404171	-0.632614	0.588862
H	-0.065690	3.293898	-0.104266
O	1.129686	0.869159	-1.735123
H	0.349922	0.444181	-2.140759
O	1.770599	-0.972493	0.202829
H	2.259412	-1.782539	0.028594
H	1.467874	0.189964	-1.117407
H	2.214594	-0.541605	0.973285
O	-0.910484	-1.404813	0.934583
H	0.024762	-1.222607	0.717040
O	-2.323689	0.726995	-0.259549
H	-2.102846	0.395220	-1.147143
O	-0.091866	2.360070	0.125393
H	0.407475	1.881545	-0.585260
O	-1.206580	-0.414311	-2.614608
H	-1.551344	-0.463048	-3.511072
H	-1.242485	-1.332531	-2.257185
O	-1.347373	-2.823985	-1.373874
H	-1.207882	-2.418346	-0.488186
H	-2.286601	-3.034078	-1.393179
O	0.234924	1.302027	2.637706
H	0.151680	1.752831	1.771702
H	-0.243966	0.475075	2.506395

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	0.962666
O1	H3	0.985468
H4	O15	0.975334
H5	O13	0.979562
H6	O17	0.962010
O7	H8	0.976309
O7	H11	0.978392
O9	H10	0.962014
O9	H12	0.988129
O13	H14	0.977348
O15	H16	0.972969
O17	H18	0.991643
O19	H20	0.961710
O19	H21	0.985986
O22	H23	0.984096
O22	H24	0.962632
O25	H26	0.979855
O25	H27	0.964587

Solvation input


CPCM Dielectric	-0.07121665Eh
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	-686.59259976	Eh
Nuclear Repulsion	608.82016999	Eh
Electronic Energy	-1295.41276975	Eh
One Electron Energy	-2159.56389026	Eh
Two Electron Energy	864.15112051	Eh
Potential Energy	-1368.84748469	Eh
Kinetic Energy	682.25488493	Eh
Virial Ratio	2.00635791

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.21823	0.23530	0.45354
y	0.21892	0.03018	0.24910
z	-1.87240	-0.07713	-1.94953
μ [Debye]			5.12689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59259976	Eh
Dispersion correction	-0.01083997	Eh
Final Single Point Energy	-686.52279721	Eh
CPCM Dielectric	-0.07121665	Eh
Nuclear Repulsion	608.82016999	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF87_orca
O	2.753495	0.315767	2.346133
H	3.279342	1.043295	1.999433
H	1.874577	0.716777	2.538626
H	-1.648391	1.414263	-0.100635
H	-1.403140	-0.635118	0.597671
H	-0.063279	3.300358	-0.106192
O	1.127760	0.867447	-1.735863
H	0.348077	0.445039	-2.142861
O	1.771494	-0.971470	0.204135
H	2.260642	-1.781463	0.031101
H	1.467539	0.191216	-1.116911
H	2.215046	-0.541787	0.975507
O	-0.907652	-1.403967	0.946363
H	0.026244	-1.225023	0.724327
O	-2.322515	0.728322	-0.258700
H	-2.105205	0.395905	-1.146308
O	-0.090803	2.367087	0.125288
H	0.409222	1.886633	-0.582889
O	-1.209660	-0.414576	-2.621060
H	-1.549706	-0.466959	-3.518635
H	-1.243215	-1.331776	-2.262581
O	-1.349356	-2.827547	-1.374728
H	-1.208409	-2.424417	-0.489141
H	-2.289303	-3.032889	-1.397303
O	0.231734	1.297758	2.634412
H	0.150728	1.753507	1.771827
H	-0.244594	0.471330	2.499603

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	0.962296
O1	H3	0.985068
H4	O15	0.974650
H5	O13	0.978889
H6	O17	0.961944
O7	H8	0.975695
O7	H11	0.977671
O9	H10	0.961923
O9	H12	0.988120
O13	H14	0.976464
O15	H16	0.972406
O17	H18	0.991149
O19	H20	0.961258
O19	H21	0.985337
O22	H23	0.983181
O22	H24	0.962380
O25	H26	0.978939
O25	H27	0.963351

Solvation input


CPCM Dielectric	-0.07119119Eh
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	-686.59235661	Eh
Nuclear Repulsion	608.38083349	Eh
Electronic Energy	-1294.97319009	Eh
One Electron Energy	-2158.68940963	Eh
Two Electron Energy	863.71621953	Eh
Potential Energy	-1368.85926598	Eh
Kinetic Energy	682.26690938	Eh
Virial Ratio	2.00633982

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22239	0.23326	0.45565
y	0.21745	0.02712	0.24457
z	-1.87891	-0.08245	-1.96136
μ [Debye]			5.15574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59235661	Eh
Dispersion correction	-0.010823	Eh
Final Single Point Energy	-686.52280812	Eh
CPCM Dielectric	-0.07119119	Eh
Nuclear Repulsion	608.38083349	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF87_orca
O	2.753495	0.315767	2.346133
H	3.279342	1.043295	1.999433
H	1.874577	0.716777	2.538626
H	-1.648391	1.414263	-0.100635
H	-1.403140	-0.635118	0.597671
H	-0.063279	3.300358	-0.106192
O	1.127760	0.867447	-1.735863
H	0.348077	0.445039	-2.142861
O	1.771494	-0.971470	0.204135
H	2.260642	-1.781463	0.031101
H	1.467539	0.191216	-1.116911
H	2.215046	-0.541787	0.975507
O	-0.907652	-1.403967	0.946363
H	0.026244	-1.225023	0.724327
O	-2.322515	0.728322	-0.258700
H	-2.105205	0.395905	-1.146308
O	-0.090803	2.367087	0.125288
H	0.409222	1.886633	-0.582889
O	-1.209660	-0.414576	-2.621060
H	-1.549706	-0.466959	-3.518635
H	-1.243215	-1.331776	-2.262581
O	-1.349356	-2.827547	-1.374728
H	-1.208409	-2.424417	-0.489141
H	-2.289303	-3.032889	-1.397303
O	0.231734	1.297758	2.634412
H	0.150728	1.753507	1.771827
H	-0.244594	0.471330	2.499603

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	0.962296
O1	H3	0.985068
H4	O15	0.974650
H5	O13	0.978889
H6	O17	0.961944
O7	H8	0.975695
O7	H11	0.977671
O9	H10	0.961923
O9	H12	0.988120
O13	H14	0.976464
O15	H16	0.972406
O17	H18	0.991149
O19	H20	0.961258
O19	H21	0.985337
O22	H23	0.983181
O22	H24	0.962380
O25	H26	0.978939
O25	H27	0.963351

Solvation input


CPCM Dielectric	-0.07119006Eh
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	-686.59229645	Eh
Nuclear Repulsion	608.38083349	Eh
Electronic Energy	-1294.97312994	Eh
One Electron Energy	-2158.68579453	Eh
Two Electron Energy	863.71266459	Eh
Potential Energy	-1368.85490362	Eh
Kinetic Energy	682.26260717	Eh
Virial Ratio	2.00634607

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22239	0.23321	0.45560
y	0.21745	0.02694	0.24440
z	-1.87891	-0.08248	-1.96139
μ [Debye]			5.15576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59229645	Eh
Dispersion correction	-0.010823	Eh
Final Single Point Energy	-686.52274796	Eh
CPCM Dielectric	-0.07119006	Eh
Nuclear Repulsion	608.38083349	Eh

Report data

This HTML file

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