/7H2O/7H2O-solo/water CONF145

Title:	/7H2O/7H2O-solo/water CONF145_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496037
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 CONF145_orca
O	-0.716633	0.892857	-1.579069
H	-0.634814	1.635596	-0.922713
H	-1.314617	1.206818	-2.258627
H	3.060483	-1.404684	0.470042
O	0.142565	-2.632650	0.898296
H	0.007940	-3.528155	0.586500
O	-1.769931	-0.732488	0.476974
H	-1.417656	-0.311275	-0.322354
H	0.997633	-2.336789	0.521712
H	-1.135859	-1.438678	0.705167
O	2.477836	-1.789927	-0.186074
H	2.284454	-1.076003	-0.829866
O	1.881051	0.174545	-1.952503
H	1.944749	-0.134286	-2.857486
H	0.945299	0.420135	-1.808338
O	-1.526581	1.285829	2.169961
H	-2.400980	1.473249	2.513124
H	-1.622362	0.465846	1.618318
O	-0.502025	2.786993	0.240932
H	0.410387	2.949377	0.486192
H	-0.906861	2.314424	1.010688

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	H3	0.958100
O1	H2	0.994565
H4	O11	0.958320
O5	H9	0.980046
O5	H6	0.957742
O7	H10	0.976127
O7	H8	0.969765
O11	H12	0.980588
O13	H15	0.978126
O13	H14	0.958347
O16	H17	0.957842
O16	H18	0.992903
O19	H20	0.958654
O19	H21	0.989817

Solvation input


CPCM Dielectric	-0.05614494Eh
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	-534.00279791	Eh
Nuclear Repulsion	373.06218983	Eh
Electronic Energy	-907.06498775	Eh
One Electron Energy	-1479.81894329	Eh
Two Electron Energy	572.75395555	Eh
Potential Energy	-1064.77213585	Eh
Kinetic Energy	530.76933794	Eh
Virial Ratio	2.00609202

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.20413	0.07152	0.27564
y	0.22079	0.14303	0.36382
z	-1.01937	-0.16833	-1.18770
μ [Debye]			3.23416

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00279791	Eh
Dispersion correction	-0.00649293	Eh
Final Single Point Energy	-533.95401484	Eh
CPCM Dielectric	-0.05614494	Eh
Nuclear Repulsion	373.06218983	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF145_orca
O	-0.713087	0.886364	-1.550263
H	-0.626424	1.653246	-0.922399
H	-1.289902	1.190875	-2.258571
H	3.042243	-1.402544	0.469060
O	0.167361	-2.636523	0.945774
H	-0.005305	-3.508679	0.574650
O	-1.781080	-0.762220	0.483366
H	-1.464150	-0.293087	-0.310282
H	1.001276	-2.332369	0.521703
H	-1.106859	-1.451654	0.663000
O	2.478024	-1.797866	-0.201452
H	2.272665	-1.073225	-0.833342
O	1.886223	0.183854	-1.953727
H	1.972195	-0.149804	-2.851150
H	0.939847	0.418231	-1.854093
O	-1.513076	1.262176	2.192104
H	-2.394086	1.497728	2.501426
H	-1.646634	0.469277	1.608107
O	-0.521289	2.808471	0.256164
H	0.405930	2.945337	0.474809
H	-0.899788	2.313152	1.025997

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	H3	0.962883
O1	H2	0.994903
H4	O11	0.961358
O5	H9	0.983748
O5	H6	0.963433
O7	H10	0.980898
O7	H8	0.974888
O11	H12	0.983139
O13	H15	0.980044
O13	H14	0.961294
O16	H17	0.962987
O16	H18	0.993770
O19	H20	0.962431
O19	H21	0.990578

Solvation input


CPCM Dielectric	-0.05859564Eh
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	-534.00458583	Eh
Nuclear Repulsion	372.07056893	Eh
Electronic Energy	-906.07515477	Eh
One Electron Energy	-1477.80079490	Eh
Two Electron Energy	571.72564013	Eh
Potential Energy	-1064.69587789	Eh
Kinetic Energy	530.69129205	Eh
Virial Ratio	2.00624335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.16219	0.08353	0.24572
y	0.32293	0.15258	0.47552
z	-1.27769	-0.17620	-1.45388
μ [Debye]			3.93796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00458583	Eh
Dispersion correction	-0.00647698	Eh
Final Single Point Energy	-533.95582057	Eh
CPCM Dielectric	-0.05859564	Eh
Nuclear Repulsion	372.07056893	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF145_orca
O	-0.702316	0.875883	-1.523369
H	-0.643530	1.658430	-0.911615
H	-1.251326	1.165008	-2.264256
H	3.009914	-1.399654	0.461819
O	0.184753	-2.625550	0.990602
H	-0.029617	-3.467763	0.557268
O	-1.789260	-0.787167	0.480669
H	-1.486737	-0.284505	-0.301637
H	1.005632	-2.321443	0.535367
H	-1.082682	-1.455610	0.637987
O	2.468780	-1.807584	-0.223280
H	2.258513	-1.076417	-0.848783
O	1.898878	0.193914	-1.958993
H	1.977694	-0.167607	-2.848227
H	0.951669	0.436318	-1.872445
O	-1.503059	1.239261	2.209270
H	-2.397148	1.508436	2.464998
H	-1.635603	0.450740	1.623136
O	-0.538024	2.831941	0.270342
H	0.401891	2.937369	0.464055
H	-0.894340	2.316739	1.037958

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	H3	0.966395
O1	H2	0.995027
H4	O11	0.963636
O5	H9	0.986693
O5	H6	0.971110
O7	H10	0.985301
O7	H8	0.977851
O11	H12	0.984922
O13	H15	0.981558
O13	H14	0.963144
O16	H17	0.968115
O16	H18	0.991406
O19	H20	0.965443
O19	H21	0.990772

Solvation input


CPCM Dielectric	-0.06099372Eh
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	-534.00516940	Eh
Nuclear Repulsion	371.54401493	Eh
Electronic Energy	-905.54918433	Eh
One Electron Energy	-1476.65890857	Eh
Two Electron Energy	571.10972424	Eh
Potential Energy	-1064.63066393	Eh
Kinetic Energy	530.62549453	Eh
Virial Ratio	2.00636923

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12055	0.09535	0.21590
y	0.38176	0.16614	0.54790
z	-1.46068	-0.18413	-1.64481
μ [Debye]			4.44067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0051694	Eh
Dispersion correction	-0.00648405	Eh
Final Single Point Energy	-533.9563228	Eh
CPCM Dielectric	-0.06099372	Eh
Nuclear Repulsion	371.54401493	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF145_orca
O	-0.693464	0.869555	-1.513081
H	-0.635965	1.655048	-0.907054
H	-1.232336	1.157244	-2.260365
H	2.992048	-1.399827	0.454482
O	0.178980	-2.609361	0.986194
H	-0.026154	-3.455032	0.579592
O	-1.794280	-0.793852	0.471192
H	-1.481192	-0.290363	-0.303509
H	1.005277	-2.313493	0.539243
H	-1.086970	-1.456480	0.636290
O	2.459916	-1.811304	-0.235284
H	2.252422	-1.078875	-0.860790
O	1.908277	0.198434	-1.965628
H	1.972778	-0.175588	-2.850870
H	0.963450	0.446241	-1.870856
O	-1.500396	1.230188	2.214334
H	-2.392867	1.504946	2.458956
H	-1.633195	0.443522	1.627935
O	-0.547149	2.841198	0.275658
H	0.393837	2.937592	0.464218
H	-0.898938	2.320940	1.040197

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	H3	0.965185
O1	H2	0.993768
H4	O11	0.963460
O5	H9	0.984921
O5	H6	0.960502
O7	H10	0.983169
O7	H8	0.975544
O11	H12	0.985273
O13	H15	0.981371
O13	H14	0.963175
O16	H17	0.965317
O16	H18	0.990123
O19	H20	0.964521
O19	H21	0.989416

Solvation input


CPCM Dielectric	-0.06117200Eh
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	-534.00543081	Eh
Nuclear Repulsion	371.82933120	Eh
Electronic Energy	-905.83476201	Eh
One Electron Energy	-1477.17637432	Eh
Two Electron Energy	571.34161230	Eh
Potential Energy	-1064.67963555	Eh
Kinetic Energy	530.67420474	Eh
Virial Ratio	2.00627735

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14019	0.10121	0.24140
y	0.37136	0.16626	0.53762
z	-1.43108	-0.19207	-1.62315
μ [Debye]			4.38924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00543081	Eh
Dispersion correction	-0.0064955	Eh
Final Single Point Energy	-533.95659024	Eh
CPCM Dielectric	-0.061172	Eh
Nuclear Repulsion	371.8293312	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF145_orca
O	-0.678212	0.861757	-1.505421
H	-0.628685	1.646207	-0.901360
H	-1.209893	1.145416	-2.255540
H	2.976127	-1.399514	0.442854
O	0.181855	-2.595112	1.003641
H	-0.047147	-3.426886	0.576218
O	-1.793731	-0.803291	0.461913
H	-1.467575	-0.303674	-0.306748
H	1.003112	-2.303298	0.543405
H	-1.084661	-1.455809	0.646996
O	2.446384	-1.810845	-0.246299
H	2.247045	-1.079542	-0.875640
O	1.922136	0.202166	-1.977865
H	1.961257	-0.184285	-2.858839
H	0.981544	0.454608	-1.860137
O	-1.501293	1.220917	2.219082
H	-2.389760	1.499737	2.454797
H	-1.634146	0.436515	1.632182
O	-0.557002	2.847925	0.280355
H	0.381923	2.943035	0.465679
H	-0.905197	2.324694	1.041546

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	H3	0.962198
O1	H2	0.991314
H4	O11	0.961641
O5	H9	0.985614
O5	H6	0.962798
O7	H10	0.981232
O7	H8	0.973054
O11	H12	0.985196
O13	H15	0.980969
O13	H14	0.962803
O16	H17	0.960560
O16	H18	0.988629
O19	H20	0.961754
O19	H21	0.987128

Solvation input


CPCM Dielectric	-0.06159985Eh
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	-534.00556015	Eh
Nuclear Repulsion	372.04113520	Eh
Electronic Energy	-906.04669535	Eh
One Electron Energy	-1477.51510398	Eh
Two Electron Energy	571.46840862	Eh
Potential Energy	-1064.70837903	Eh
Kinetic Energy	530.70281888	Eh
Virial Ratio	2.00622333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.11958	0.10701	0.22659
y	0.37471	0.17249	0.54720
z	-1.43616	-0.19859	-1.63475
μ [Debye]			4.41950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00556015	Eh
Dispersion correction	-0.00650996	Eh
Final Single Point Energy	-533.95674123	Eh
CPCM Dielectric	-0.06159985	Eh
Nuclear Repulsion	372.0411352	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF145_orca
O	-0.664527	0.858203	-1.498755
H	-0.631687	1.643276	-0.895802
H	-1.188375	1.134364	-2.257434
H	2.966570	-1.398958	0.435076
O	0.183993	-2.586393	1.012257
H	-0.056837	-3.411912	0.581282
O	-1.795941	-0.810072	0.459209
H	-1.467648	-0.307158	-0.307315
H	1.000883	-2.295543	0.542563
H	-1.080887	-1.455187	0.653208
O	2.437180	-1.808590	-0.254716
H	2.244108	-1.077221	-0.886142
O	1.931953	0.204321	-1.990093
H	1.954942	-0.189261	-2.868088
H	0.992576	0.454611	-1.855415
O	-1.503601	1.210791	2.229014
H	-2.396523	1.504615	2.440874
H	-1.634799	0.430292	1.637818
O	-0.563224	2.851182	0.288931
H	0.377404	2.947769	0.464567
H	-0.901481	2.321588	1.049773

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	H3	0.962432
O1	H2	0.990439
H4	O11	0.961179
O5	H9	0.986162
O5	H6	0.961884
O7	H10	0.982401
O7	H8	0.973785
O11	H12	0.985331
O13	H15	0.981434
O13	H14	0.962450
O16	H17	0.963601
O16	H18	0.987879
O19	H20	0.961747
O19	H21	0.986797

Solvation input


CPCM Dielectric	-0.06215060Eh
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	-534.00562590	Eh
Nuclear Repulsion	371.99041472	Eh
Electronic Energy	-905.99604062	Eh
One Electron Energy	-1477.38803638	Eh
Two Electron Energy	571.39199576	Eh
Potential Energy	-1064.70869055	Eh
Kinetic Energy	530.70306465	Eh
Virial Ratio	2.00622299

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10536	0.11358	0.21894
y	0.38488	0.17418	0.55906
z	-1.46223	-0.20371	-1.66595
μ [Debye]			4.50111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0056259	Eh
Dispersion correction	-0.00651499	Eh
Final Single Point Energy	-533.95680336	Eh
CPCM Dielectric	-0.0621506	Eh
Nuclear Repulsion	371.99041472	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF145_orca
O	-0.653425	0.855768	-1.494287
H	-0.626870	1.642490	-0.893948
H	-1.171557	1.128154	-2.258830
H	2.963188	-1.397372	0.430147
O	0.185756	-2.582590	1.018980
H	-0.065142	-3.402864	0.583126
O	-1.796264	-0.812656	0.460100
H	-1.466282	-0.309957	-0.306672
H	0.997827	-2.289309	0.541979
H	-1.081147	-1.457239	0.660278
O	2.430163	-1.804317	-0.258767
H	2.243909	-1.074138	-0.893829
O	1.938103	0.203804	-2.002714
H	1.950864	-0.194239	-2.878333
H	0.999126	0.451380	-1.855813
O	-1.509784	1.207133	2.232876
H	-2.401343	1.502634	2.440094
H	-1.637852	0.427748	1.640250
O	-0.566395	2.852027	0.294295
H	0.374298	2.953302	0.468071
H	-0.903092	2.320951	1.053793

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	H3	0.962902
O1	H2	0.989972
H4	O11	0.961417
O5	H9	0.986409
O5	H6	0.962168
O7	H10	0.983337
O7	H8	0.974440
O11	H12	0.985472
O13	H15	0.982116
O13	H14	0.961930
O16	H17	0.961841
O16	H18	0.987445
O19	H20	0.961955
O19	H21	0.986024

Solvation input


CPCM Dielectric	-0.06229396Eh
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	-534.00564867	Eh
Nuclear Repulsion	371.95092268	Eh
Electronic Energy	-905.95657135	Eh
One Electron Energy	-1477.30071114	Eh
Two Electron Energy	571.34413979	Eh
Potential Energy	-1064.70658417	Eh
Kinetic Energy	530.70093550	Eh
Virial Ratio	2.00622707

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09957	0.11565	0.21522
y	0.38556	0.17402	0.55958
z	-1.47382	-0.20664	-1.68046
μ [Debye]			4.53508

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00564867	Eh
Dispersion correction	-0.00651484	Eh
Final Single Point Energy	-533.95682967	Eh
CPCM Dielectric	-0.06229396	Eh
Nuclear Repulsion	371.95092268	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF145_orca
O	-0.650120	0.856560	-1.495611
H	-0.616377	1.641964	-0.894385
H	-1.172166	1.131723	-2.255105
H	2.967825	-1.393686	0.429383
O	0.185164	-2.585868	1.017464
H	-0.063239	-3.407437	0.583876
O	-1.793933	-0.808672	0.464416
H	-1.462739	-0.309069	-0.303826
H	0.996089	-2.287628	0.543400
H	-1.084555	-1.459779	0.663819
O	2.429912	-1.800134	-0.257037
H	2.243891	-1.071776	-0.894211
O	1.935703	0.199269	-2.009960
H	1.955702	-0.196836	-2.885249
H	0.996019	0.447313	-1.868773
O	-1.516585	1.208098	2.234232
H	-2.407692	1.505749	2.441640
H	-1.645187	0.429240	1.639781
O	-0.564063	2.847352	0.296327
H	0.374975	2.956531	0.475446
H	-0.904546	2.317800	1.055179

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	H3	0.961810
O1	H2	0.989682
H4	O11	0.962145
O5	H9	0.985537
O5	H6	0.961602
O7	H10	0.983320
O7	H8	0.974417
O11	H12	0.985444
O13	H15	0.982072
O13	H14	0.960953
O16	H17	0.962126
O16	H18	0.988195
O19	H20	0.962183
O19	H21	0.986007

Solvation input


CPCM Dielectric	-0.06205270Eh
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	-534.00564540	Eh
Nuclear Repulsion	371.93668350	Eh
Electronic Energy	-905.94232890	Eh
One Electron Energy	-1477.29616850	Eh
Two Electron Energy	571.35383960	Eh
Potential Energy	-1064.71181674	Eh
Kinetic Energy	530.70617134	Eh
Virial Ratio	2.00621714

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10475	0.11288	0.21763
y	0.39196	0.17040	0.56236
z	-1.47219	-0.20699	-1.67918
μ [Debye]			4.53499

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.0056454	Eh
Dispersion correction	-0.00650959	Eh
Final Single Point Energy	-533.95683578	Eh
CPCM Dielectric	-0.0620527	Eh
Nuclear Repulsion	371.9366835	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF145_orca
O	-0.650120	0.856560	-1.495611
H	-0.616377	1.641964	-0.894385
H	-1.172166	1.131723	-2.255105
H	2.967825	-1.393686	0.429383
O	0.185164	-2.585868	1.017464
H	-0.063239	-3.407437	0.583876
O	-1.793933	-0.808672	0.464416
H	-1.462739	-0.309069	-0.303826
H	0.996089	-2.287628	0.543400
H	-1.084555	-1.459779	0.663819
O	2.429912	-1.800134	-0.257037
H	2.243891	-1.071776	-0.894211
O	1.935703	0.199269	-2.009960
H	1.955702	-0.196836	-2.885249
H	0.996019	0.447313	-1.868773
O	-1.516585	1.208098	2.234232
H	-2.407692	1.505749	2.441640
H	-1.645187	0.429240	1.639781
O	-0.564063	2.847352	0.296327
H	0.374975	2.956531	0.475446
H	-0.904546	2.317800	1.055179

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	H3	0.961810
O1	H2	0.989682
H4	O11	0.962145
O5	H9	0.985537
O5	H6	0.961602
O7	H10	0.983320
O7	H8	0.974417
O11	H12	0.985444
O13	H15	0.982072
O13	H14	0.960953
O16	H17	0.962126
O16	H18	0.988195
O19	H20	0.962183
O19	H21	0.986007

Solvation input


CPCM Dielectric	-0.06205250Eh
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	-534.00561417	Eh
Nuclear Repulsion	371.93668350	Eh
Electronic Energy	-905.94229767	Eh
One Electron Energy	-1477.29448366	Eh
Two Electron Energy	571.35218599	Eh
Potential Energy	-1064.70961783	Eh
Kinetic Energy	530.70400366	Eh
Virial Ratio	2.00622119

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10475	0.11265	0.21740
y	0.39196	0.17020	0.56216
z	-1.47219	-0.20707	-1.67926
μ [Debye]			4.53495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00561417	Eh
Dispersion correction	-0.00650959	Eh
Final Single Point Energy	-533.95680456	Eh
CPCM Dielectric	-0.0620525	Eh
Nuclear Repulsion	371.9366835	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