/7H2O/7H2O-solo/water CONF3

Title:	/7H2O/7H2O-solo/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496077
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 CONF3_orca
O	-0.837412	1.180354	-1.576763
H	-0.440136	1.599810	-0.774719
H	-1.280243	1.882958	-2.063014
H	3.076151	-0.176042	0.295424
O	0.523790	-2.220653	0.941485
H	0.222229	-2.026291	1.836344
O	-1.853171	-1.042386	-0.092072
H	-1.589363	-0.319194	-0.685265
H	1.140463	-1.492818	0.729072
H	-1.027812	-1.516530	0.120168
O	2.118025	-0.127796	0.202961
H	1.932468	-0.208951	-0.760776
O	1.247408	-0.392064	-2.355609
H	0.868814	-1.278392	-2.293720
H	0.484600	0.206912	-2.206588
O	-1.463351	0.503433	2.220629
H	-2.258834	1.029026	2.399585
H	-1.697454	-0.048772	1.444827
O	0.321460	2.021590	0.716742
H	1.062120	1.398771	0.622791
H	-0.300871	1.558799	1.316251

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	0.988456
O1	H3	0.962389
H4	O11	0.963786
O5	H6	0.964100
O5	H9	0.977317
O7	H10	0.975231
O7	H8	0.971843
O11	H12	0.984788
O13	H14	0.965785
O13	H15	0.981252
O16	H17	0.970086
O16	H18	0.980614
O19	H20	0.972269
O19	H21	0.980246

Solvation input


CPCM Dielectric	-0.05942379Eh
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	-534.00881108	Eh
Nuclear Repulsion	395.83251541	Eh
Electronic Energy	-929.84132649	Eh
One Electron Energy	-1524.26007526	Eh
Two Electron Energy	594.41874877	Eh
Potential Energy	-1064.63899265	Eh
Kinetic Energy	530.63018157	Eh
Virial Ratio	2.00636720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.06545	0.19502	0.26047
y	0.63620	0.08319	0.71939
z	-0.11184	-0.15937	-0.27121
μ [Debye]			2.06328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00881108	Eh
Dispersion correction	-0.0077537	Eh
Final Single Point Energy	-533.95742696	Eh
CPCM Dielectric	-0.05942379	Eh
Nuclear Repulsion	395.83251541	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF3_orca
O	-0.835859	1.178693	-1.576341
H	-0.445964	1.599805	-0.772259
H	-1.280053	1.879279	-2.063723
H	3.075621	-0.177222	0.290593
O	0.509093	-2.217502	0.935415
H	0.233093	-2.029027	1.838152
O	-1.851812	-1.033212	-0.082526
H	-1.581847	-0.322190	-0.687530
H	1.146230	-1.504141	0.724127
H	-1.029487	-1.516284	0.121782
O	2.118781	-0.121805	0.201386
H	1.929426	-0.205006	-0.762027
O	1.248786	-0.392745	-2.355298
H	0.867620	-1.274652	-2.286132
H	0.487639	0.208520	-2.210543
O	-1.467817	0.510598	2.218349
H	-2.260100	1.031759	2.384876
H	-1.699915	-0.056091	1.454017
O	0.319572	2.017247	0.714907
H	1.065268	1.397885	0.630862
H	-0.299389	1.557857	1.319673

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	0.987877
O1	H3	0.962118
H4	O11	0.962586
O5	H6	0.962618
O5	H9	0.979525
O7	H10	0.975356
O7	H8	0.971835
O11	H12	0.985364
O13	H14	0.963240
O13	H15	0.980723
O16	H17	0.962836
O16	H18	0.979392
O19	H20	0.973003
O19	H21	0.979742

Solvation input


CPCM Dielectric	-0.05877960Eh
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	-534.00916404	Eh
Nuclear Repulsion	396.21898373	Eh
Electronic Energy	-930.22814776	Eh
One Electron Energy	-1525.05079255	Eh
Two Electron Energy	594.82264479	Eh
Potential Energy	-1064.66073707	Eh
Kinetic Energy	530.65157304	Eh
Virial Ratio	2.00632730

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.10542	0.19654	0.30196
y	0.58927	0.07319	0.66245
z	-0.10814	-0.16034	-0.26847
μ [Debye]			1.97232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00916404	Eh
Dispersion correction	-0.00775907	Eh
Final Single Point Energy	-533.95763313	Eh
CPCM Dielectric	-0.0587796	Eh
Nuclear Repulsion	396.21898373	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF3_orca
O	-0.835557	1.176375	-1.573391
H	-0.440989	1.598633	-0.772115
H	-1.280102	1.876619	-2.060771
H	3.077413	-0.178668	0.284896
O	0.505384	-2.218743	0.929848
H	0.237805	-2.037712	1.836135
O	-1.850301	-1.034393	-0.075450
H	-1.580649	-0.322303	-0.679452
H	1.142289	-1.504278	0.721757
H	-1.024403	-1.510945	0.132291
O	2.120978	-0.118024	0.199065
H	1.927995	-0.201824	-0.763978
O	1.250205	-0.392112	-2.355012
H	0.868229	-1.272556	-2.282662
H	0.489051	0.209230	-2.212382
O	-1.473927	0.510259	2.217263
H	-2.261115	1.037821	2.374464
H	-1.701495	-0.049084	1.446677
O	0.317150	2.014670	0.717775
H	1.063226	1.395408	0.632234
H	-0.302293	1.553396	1.320582

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	0.987942
O1	H3	0.962030
H4	O11	0.962192
O5	H6	0.962147
O5	H9	0.979495
O7	H10	0.975892
O7	H8	0.971907
O11	H12	0.985757
O13	H14	0.962456
O13	H15	0.980465
O16	H17	0.960572
O16	H18	0.979007
O19	H20	0.973361
O19	H21	0.979724

Solvation input


CPCM Dielectric	-0.05898014Eh
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	-534.00932212	Eh
Nuclear Repulsion	396.39003827	Eh
Electronic Energy	-930.39936038	Eh
One Electron Energy	-1525.37636896	Eh
Two Electron Energy	594.97700857	Eh
Potential Energy	-1064.67997433	Eh
Kinetic Energy	530.67065222	Eh
Virial Ratio	2.00629142

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12244	0.19796	0.32040
y	0.59736	0.06562	0.66299
z	-0.11863	-0.16237	-0.28099
μ [Debye]			2.00329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00932212	Eh
Dispersion correction	-0.00776791	Eh
Final Single Point Energy	-533.95767481	Eh
CPCM Dielectric	-0.05898014	Eh
Nuclear Repulsion	396.39003827	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF3_orca
O	-0.833573	1.174849	-1.572034
H	-0.443369	1.595828	-0.767647
H	-1.280111	1.874718	-2.058070
H	3.079282	-0.178417	0.280449
O	0.501625	-2.220596	0.922876
H	0.241740	-2.044314	1.832324
O	-1.848043	-1.031556	-0.064658
H	-1.575417	-0.323195	-0.672109
H	1.138651	-1.506662	0.715792
H	-1.022428	-1.510888	0.142829
O	2.122873	-0.116038	0.196249
H	1.928544	-0.199656	-0.766796
O	1.252933	-0.390611	-2.355185
H	0.869943	-1.270544	-2.281655
H	0.491810	0.210719	-2.213086
O	-1.479826	0.517109	2.214600
H	-2.268133	1.045768	2.362323
H	-1.703418	-0.051422	1.448631
O	0.317624	2.012535	0.718702
H	1.062370	1.391401	0.633821
H	-0.304182	1.552743	1.320423

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	0.988191
O1	H3	0.962000
H4	O11	0.962133
O5	H6	0.962139
O5	H9	0.978973
O7	H10	0.976960
O7	H8	0.972161
O11	H12	0.986008
O13	H14	0.962481
O13	H15	0.980356
O16	H17	0.960589
O16	H18	0.979760
O19	H20	0.973478
O19	H21	0.979857

Solvation input


CPCM Dielectric	-0.05896263Eh
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	-534.00950285	Eh
Nuclear Repulsion	396.54460909	Eh
Electronic Energy	-930.55411194	Eh
One Electron Energy	-1525.68001561	Eh
Two Electron Energy	595.12590367	Eh
Potential Energy	-1064.67697762	Eh
Kinetic Energy	530.66747477	Eh
Virial Ratio	2.00629778

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12324	0.19898	0.32222
y	0.57824	0.05537	0.63360
z	-0.11975	-0.16398	-0.28374
μ [Debye]			1.94540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00950285	Eh
Dispersion correction	-0.00777356	Eh
Final Single Point Energy	-533.95770765	Eh
CPCM Dielectric	-0.05896263	Eh
Nuclear Repulsion	396.54460909	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF3_orca
O	-0.833170	1.171467	-1.567973
H	-0.439635	1.592813	-0.765043
H	-1.281413	1.871075	-2.052834
H	3.081645	-0.177152	0.275139
O	0.496882	-2.223039	0.911681
H	0.249743	-2.054815	1.826734
O	-1.843702	-1.030465	-0.048102
H	-1.572309	-0.325289	-0.660053
H	1.136833	-1.512221	0.705796
H	-1.016595	-1.511210	0.156760
O	2.125053	-0.113321	0.192361
H	1.929861	-0.197382	-0.770793
O	1.256060	-0.387476	-2.355903
H	0.873524	-1.268017	-2.281068
H	0.493955	0.212666	-2.213269
O	-1.492029	0.524965	2.211780
H	-2.278233	1.062657	2.346574
H	-1.711399	-0.046868	1.445325
O	0.316583	2.007811	0.721207
H	1.062510	1.387966	0.636224
H	-0.305261	1.547609	1.323252

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	0.988483
O1	H3	0.962010
H4	O11	0.962286
O5	H6	0.962652
O5	H9	0.978360
O7	H10	0.978361
O7	H8	0.972323
O11	H12	0.986322
O13	H14	0.962957
O13	H15	0.980469
O16	H17	0.961977
O16	H18	0.981106
O19	H20	0.973569
O19	H21	0.980272

Solvation input


CPCM Dielectric	-0.05895302Eh
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	-534.00975343	Eh
Nuclear Repulsion	396.74688070	Eh
Electronic Energy	-930.75663413	Eh
One Electron Energy	-1526.09364358	Eh
Two Electron Energy	595.33700945	Eh
Potential Energy	-1064.67192338	Eh
Kinetic Energy	530.66216994	Eh
Virial Ratio	2.00630831

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14306	0.20282	0.34587
y	0.56763	0.04118	0.60880
z	-0.13098	-0.16691	-0.29788
μ [Debye]			1.93412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00975343	Eh
Dispersion correction	-0.00777929	Eh
Final Single Point Energy	-533.95774203	Eh
CPCM Dielectric	-0.05895302	Eh
Nuclear Repulsion	396.7468807	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF3_orca
O	-0.832280	1.170864	-1.566659
H	-0.441101	1.591733	-0.762166
H	-1.282104	1.870249	-2.050455
H	3.083342	-0.177028	0.274101
O	0.501517	-2.226122	0.909048
H	0.250582	-2.060128	1.822881
O	-1.842033	-1.032016	-0.044576
H	-1.573322	-0.326479	-0.656815
H	1.138781	-1.512876	0.703905
H	-1.014501	-1.511031	0.162699
O	2.126440	-0.115719	0.191544
H	1.931370	-0.196277	-0.771911
O	1.256224	-0.386501	-2.357271
H	0.874358	-1.267702	-2.283745
H	0.494038	0.213603	-2.212964
O	-1.496836	0.530993	2.209959
H	-2.283663	1.068206	2.344190
H	-1.715244	-0.042565	1.443566
O	0.318899	2.006947	0.722109
H	1.062084	1.383893	0.638365
H	-0.307647	1.549733	1.321997

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	0.988616
O1	H3	0.962050
H4	O11	0.962411
O5	H6	0.962088
O5	H9	0.978217
O7	H10	0.978380
O7	H8	0.972021
O11	H12	0.986300
O13	H14	0.963194
O13	H15	0.980753
O16	H17	0.962140
O16	H18	0.981850
O19	H20	0.973413
O19	H21	0.980546

Solvation input


CPCM Dielectric	-0.05900139Eh
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	-534.00974023	Eh
Nuclear Repulsion	396.67003075	Eh
Electronic Energy	-930.67977098	Eh
One Electron Energy	-1525.93906135	Eh
Two Electron Energy	595.25929037	Eh
Potential Energy	-1064.67211816	Eh
Kinetic Energy	530.66237793	Eh
Virial Ratio	2.00630789

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.12744	0.20261	0.33005
y	0.57137	0.04049	0.61186
z	-0.12873	-0.16702	-0.29575
μ [Debye]			1.92032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00974023	Eh
Dispersion correction	-0.0077759	Eh
Final Single Point Energy	-533.95773247	Eh
CPCM Dielectric	-0.05900139	Eh
Nuclear Repulsion	396.67003075	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF3_orca
O	-0.831895	1.169228	-1.563884
H	-0.440064	1.589502	-0.759188
H	-1.283335	1.868839	-2.045858
H	3.086009	-0.178067	0.272312
O	0.503134	-2.228198	0.900792
H	0.262631	-2.072567	1.819761
O	-1.840123	-1.030907	-0.034700
H	-1.572046	-0.329283	-0.651308
H	1.142774	-1.516546	0.696756
H	-1.014393	-1.513497	0.172625
O	2.128935	-0.116934	0.190290
H	1.933431	-0.196901	-0.773173
O	1.256753	-0.383763	-2.359030
H	0.876196	-1.265677	-2.286003
H	0.494077	0.215939	-2.213543
O	-1.508658	0.542225	2.208396
H	-2.295315	1.082545	2.331966
H	-1.721319	-0.037378	1.443587
O	0.318923	2.004328	0.724613
H	1.061991	1.381424	0.639486
H	-0.308799	1.547469	1.323922

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	0.988786
O1	H3	0.962056
H4	O11	0.962526
O5	H6	0.962583
O5	H9	0.978375
O7	H10	0.978625
O7	H8	0.971775
O11	H12	0.986346
O13	H14	0.963291
O13	H15	0.981063
O16	H17	0.962312
O16	H18	0.982902
O19	H20	0.973348
O19	H21	0.980778

Solvation input


CPCM Dielectric	-0.05896409Eh
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	-534.00983245	Eh
Nuclear Repulsion	396.62888193	Eh
Electronic Energy	-930.63871438	Eh
One Electron Energy	-1525.86958148	Eh
Two Electron Energy	595.23086710	Eh
Potential Energy	-1064.66791244	Eh
Kinetic Energy	530.65807999	Eh
Virial Ratio	2.00631622

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.13958	0.20542	0.34501
y	0.55255	0.03506	0.58762
z	-0.13452	-0.16725	-0.30177
μ [Debye]			1.89425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00983245	Eh
Dispersion correction	-0.00777089	Eh
Final Single Point Energy	-533.95777494	Eh
CPCM Dielectric	-0.05896409	Eh
Nuclear Repulsion	396.62888193	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF3_orca
O	-0.833473	1.169177	-1.563696
H	-0.438178	1.589580	-0.760993
H	-1.284210	1.869323	-2.045427
H	3.085851	-0.179648	0.272668
O	0.505487	-2.230043	0.900755
H	0.268112	-2.076686	1.820772
O	-1.838335	-1.030868	-0.033432
H	-1.574423	-0.329810	-0.652574
H	1.145480	-1.518165	0.696840
H	-1.010566	-1.511697	0.168458
O	2.128895	-0.119172	0.190531
H	1.933582	-0.197015	-0.772976
O	1.254733	-0.383186	-2.359537
H	0.874346	-1.264644	-2.284495
H	0.492596	0.216488	-2.212814
O	-1.511319	0.545026	2.207803
H	-2.297003	1.086546	2.328095
H	-1.723441	-0.036484	1.445411
O	0.318442	2.003447	0.724365
H	1.061711	1.380219	0.642727
H	-0.309379	1.549395	1.325342

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	0.988599
O1	H3	0.961994
H4	O11	0.962377
O5	H6	0.962443
O5	H9	0.978745
O7	H10	0.978344
O7	H8	0.971838
O11	H12	0.986181
O13	H14	0.962961
O13	H15	0.980811
O16	H17	0.961776
O16	H18	0.982034
O19	H20	0.973410
O19	H21	0.980559

Solvation input


CPCM Dielectric	-0.05891249Eh
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	-534.00981213	Eh
Nuclear Repulsion	396.60761091	Eh
Electronic Energy	-930.61742304	Eh
One Electron Energy	-1525.83264058	Eh
Two Electron Energy	595.21521755	Eh
Potential Energy	-1064.67419878	Eh
Kinetic Energy	530.66438665	Eh
Virial Ratio	2.00630422

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14618	0.20486	0.35104
y	0.55655	0.03697	0.59352
z	-0.13530	-0.16649	-0.30179
μ [Debye]			1.91323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00981213	Eh
Dispersion correction	-0.00776854	Eh
Final Single Point Energy	-533.95778693	Eh
CPCM Dielectric	-0.05891249	Eh
Nuclear Repulsion	396.60761091	Eh

JOB |

Atomic coordinates [Å]

21
/7H2O/7H2O-solo/water CONF3_orca
O	-0.833473	1.169177	-1.563696
H	-0.438178	1.589580	-0.760993
H	-1.284210	1.869323	-2.045427
H	3.085851	-0.179648	0.272668
O	0.505487	-2.230043	0.900755
H	0.268112	-2.076686	1.820772
O	-1.838335	-1.030868	-0.033432
H	-1.574423	-0.329810	-0.652574
H	1.145480	-1.518165	0.696840
H	-1.010566	-1.511697	0.168458
O	2.128895	-0.119172	0.190531
H	1.933582	-0.197015	-0.772976
O	1.254733	-0.383186	-2.359537
H	0.874346	-1.264644	-2.284495
H	0.492596	0.216488	-2.212814
O	-1.511319	0.545026	2.207803
H	-2.297003	1.086546	2.328095
H	-1.723441	-0.036484	1.445411
O	0.318442	2.003447	0.724365
H	1.061711	1.380219	0.642727
H	-0.309379	1.549395	1.325342

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	0.988599
O1	H3	0.961994
H4	O11	0.962377
O5	H6	0.962443
O5	H9	0.978745
O7	H10	0.978344
O7	H8	0.971838
O11	H12	0.986181
O13	H14	0.962961
O13	H15	0.980811
O16	H17	0.961776
O16	H18	0.982034
O19	H20	0.973410
O19	H21	0.980559

Solvation input


CPCM Dielectric	-0.05891281Eh
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	-534.00979197	Eh
Nuclear Repulsion	396.60761091	Eh
Electronic Energy	-930.61740287	Eh
One Electron Energy	-1525.83137514	Eh
Two Electron Energy	595.21397226	Eh
Potential Energy	-1064.67283597	Eh
Kinetic Energy	530.66304401	Eh
Virial Ratio	2.00630673

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.14618	0.20471	0.35089
y	0.55655	0.03705	0.59360
z	-0.13530	-0.16641	-0.30171
μ [Debye]			1.91313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-534.00979197	Eh
Dispersion correction	-0.00776854	Eh
Final Single Point Energy	-533.95776677	Eh
CPCM Dielectric	-0.05891281	Eh
Nuclear Repulsion	396.60761091	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