/6H2O/6Agua-solo/acidity/water CONF7

Title:	/6H2O/6Agua-solo/acidity/water CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498936
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF7_orca
O	0.094802	0.859430	-1.123113
H	0.781219	1.239421	0.167367
H	0.527830	1.373692	-1.814124
H	-1.440565	1.249672	-1.217709
H	0.593912	-0.577491	-1.296495
H	1.481801	-1.511468	0.431089
O	-1.328495	-1.051825	1.330942
H	-1.367289	-0.433169	0.593073
O	1.260371	1.417610	1.060074
H	0.542775	1.567164	1.684804
H	-0.379478	-1.225186	1.447117
H	1.583190	-0.320849	1.376728
O	0.962568	-1.531396	-1.330038
H	0.183123	-2.089170	-1.241326
O	-2.406576	1.527644	-1.279827
H	-2.831272	1.073601	-0.550431
O	1.598631	-1.299929	1.377220

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.964093
H2	O9	1.028719
H4	O15	1.007127
H5	O13	1.023214
H6	O17	0.976505
O7	H11	0.971691
O7	H8	0.963686
O9	H10	0.963119
H12	O17	0.979202
O13	H14	0.962557
O15	H16	0.958405

Solvation input


CPCM Dielectric	-0.12655854Eh
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	-457.22085704	Eh
Nuclear Repulsion	286.56210772	Eh
Electronic Energy	-743.78296475	Eh
One Electron Energy	-1211.94452453	Eh
Two Electron Energy	468.16155978	Eh
Potential Energy	-911.67405189	Eh
Kinetic Energy	454.45319485	Eh
Virial Ratio	2.00609009

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55213	0.06488	-0.48725
y	0.41176	-0.35139	0.06037
z	-0.40711	0.40761	0.00049
μ [Debye]			1.24796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22085704	Eh
Dispersion correction	-0.005899	Eh
Final Single Point Energy	-457.18262958	Eh
CPCM Dielectric	-0.12655854	Eh
Nuclear Repulsion	286.56210772	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF7_orca
O	0.106575	0.861818	-1.126983
H	0.795271	1.238801	0.164317
H	0.532965	1.377352	-1.817971
H	-1.432187	1.252997	-1.220036
H	0.611648	-0.573651	-1.299725
H	1.473783	-1.509004	0.424825
O	-1.326065	-1.064163	1.343198
H	-1.387408	-0.441948	0.612892
O	1.254465	1.424487	1.065083
H	0.526324	1.563232	1.678329
H	-0.371256	-1.207931	1.444716
H	1.576492	-0.320161	1.373598
O	0.957291	-1.535497	-1.339321
H	0.168340	-2.076906	-1.239879
O	-2.401906	1.511752	-1.281962
H	-2.816846	1.067368	-0.539195
O	1.589045	-1.300790	1.373443

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961794
H2	O9	1.027968
H4	O15	1.005557
H5	O13	1.022832
H6	O17	0.978016
O7	H11	0.970894
O7	H8	0.961385
O9	H10	0.962034
H12	O17	0.980709
O13	H14	0.962006
O15	H16	0.959872

Solvation input


CPCM Dielectric	-0.12663667Eh
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	-457.22107354	Eh
Nuclear Repulsion	286.47966398	Eh
Electronic Energy	-743.70073752	Eh
One Electron Energy	-1211.74088425	Eh
Two Electron Energy	468.04014673	Eh
Potential Energy	-911.68002860	Eh
Kinetic Energy	454.45895506	Eh
Virial Ratio	2.00607782

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54762	0.06248	-0.48514
y	0.46872	-0.35484	0.11388
z	-0.40285	0.41205	0.00920
μ [Debye]			1.26687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22107354	Eh
Dispersion correction	-0.00589775	Eh
Final Single Point Energy	-457.18289124	Eh
CPCM Dielectric	-0.12663667	Eh
Nuclear Repulsion	286.47966398	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF7_orca
O	0.136339	0.874009	-1.144448
H	0.791673	1.246331	0.166216
H	0.560945	1.390786	-1.832377
H	-1.414704	1.249327	-1.230359
H	0.615493	-0.570962	-1.306131
H	1.460938	-1.502499	0.412823
O	-1.324671	-1.077901	1.379744
H	-1.424460	-0.464988	0.647396
O	1.243612	1.435354	1.067571
H	0.512403	1.560658	1.678362
H	-0.361968	-1.199867	1.439519
H	1.567759	-0.314866	1.363474
O	0.948059	-1.535794	-1.352651
H	0.153955	-2.066295	-1.240744
O	-2.388759	1.485214	-1.281897
H	-2.784196	1.056518	-0.516882
O	1.563799	-1.297095	1.365309

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.959476
H2	O9	1.025875
H4	O15	1.003535
H5	O13	1.021599
H6	O17	0.979796
O7	H11	0.972238
O7	H8	0.960184
O9	H10	0.960954
H12	O17	0.982239
O13	H14	0.961538
O15	H16	0.961976

Solvation input


CPCM Dielectric	-0.12719381Eh
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	-457.22120067	Eh
Nuclear Repulsion	286.33698402	Eh
Electronic Energy	-743.55818469	Eh
One Electron Energy	-1211.44024257	Eh
Two Electron Energy	467.88205788	Eh
Potential Energy	-911.69001516	Eh
Kinetic Energy	454.46881449	Eh
Virial Ratio	2.00605627

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54544	0.06233	-0.48311
y	0.50177	-0.36214	0.13962
z	-0.40359	0.42218	0.01859
μ [Debye]			1.27910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22120067	Eh
Dispersion correction	-0.00588701	Eh
Final Single Point Energy	-457.18310255	Eh
CPCM Dielectric	-0.12719381	Eh
Nuclear Repulsion	286.33698402	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF7_orca
O	0.187662	0.895327	-1.170097
H	0.815834	1.269707	0.154465
H	0.607333	1.415635	-1.856913
H	-1.383509	1.232507	-1.239036
H	0.633518	-0.558806	-1.334802
H	1.435003	-1.489463	0.393470
O	-1.322308	-1.110360	1.443915
H	-1.485662	-0.512930	0.706368
O	1.227008	1.452005	1.076337
H	0.471443	1.552983	1.663379
H	-0.347464	-1.194233	1.447263
H	1.540954	-0.305480	1.350225
O	0.929478	-1.536459	-1.368525
H	0.116512	-2.036117	-1.241025
O	-2.362854	1.437417	-1.280803
H	-2.730141	1.044599	-0.479266
O	1.523217	-1.288310	1.349726

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958416
H2	O9	1.025741
H4	O15	1.001424
H5	O13	1.022025
H6	O17	0.981157
O7	H11	0.978451
O7	H8	0.963111
O9	H10	0.962130
H12	O17	0.982990
O13	H14	0.962719
O15	H16	0.965229

Solvation input


CPCM Dielectric	-0.12800246Eh
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	-457.22139868	Eh
Nuclear Repulsion	286.06855045	Eh
Electronic Energy	-743.28994912	Eh
One Electron Energy	-1210.90174274	Eh
Two Electron Energy	467.61179361	Eh
Potential Energy	-911.66686235	Eh
Kinetic Energy	454.44546367	Eh
Virial Ratio	2.00610840

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55471	0.06141	-0.49330
y	0.58318	-0.36947	0.21371
z	-0.44409	0.43072	-0.01336
μ [Debye]			1.36690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22139868	Eh
Dispersion correction	-0.00586579	Eh
Final Single Point Energy	-457.18326387	Eh
CPCM Dielectric	-0.12800246	Eh
Nuclear Repulsion	286.06855045	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF7_orca
O	0.197123	0.899674	-1.176328
H	0.816959	1.277282	0.149625
H	0.618157	1.421432	-1.863204
H	-1.375063	1.227205	-1.237323
H	0.632970	-0.554521	-1.344317
H	1.422395	-1.485964	0.390203
O	-1.322824	-1.119721	1.449651
H	-1.470815	-0.519257	0.717087
O	1.224115	1.454739	1.074329
H	0.465224	1.553500	1.657285
H	-0.353790	-1.209383	1.472947
H	1.529729	-0.301201	1.347058
O	0.923689	-1.534376	-1.368788
H	0.107083	-2.027917	-1.243516
O	-2.353070	1.437045	-1.271689
H	-2.721153	1.032470	-0.482915
O	1.515309	-1.282996	1.344595

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.959844
H2	O9	1.025838
H4	O15	1.000855
H5	O13	1.022366
H6	O17	0.980150
O7	H11	0.973452
O7	H8	0.958701
O9	H10	0.962033
H12	O17	0.981904
O13	H14	0.962352
O15	H16	0.959860

Solvation input


CPCM Dielectric	-0.12786394Eh
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	-457.22152275	Eh
Nuclear Repulsion	286.30727752	Eh
Electronic Energy	-743.52880027	Eh
One Electron Energy	-1211.36454715	Eh
Two Electron Energy	467.83574688	Eh
Potential Energy	-911.69051762	Eh
Kinetic Energy	454.46899487	Eh
Virial Ratio	2.00605658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.55979	0.05586	-0.50393
y	0.57187	-0.36778	0.20410
z	-0.44697	0.43027	-0.01670
μ [Debye]			1.38260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22152275	Eh
Dispersion correction	-0.00586731	Eh
Final Single Point Energy	-457.1834084	Eh
CPCM Dielectric	-0.12786394	Eh
Nuclear Repulsion	286.30727752	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF7_orca
O	0.214546	0.909328	-1.186799
H	0.816791	1.286584	0.144646
H	0.639076	1.432056	-1.872698
H	-1.358337	1.219810	-1.239321
H	0.630270	-0.546619	-1.352618
H	1.403103	-1.480959	0.385720
O	-1.320481	-1.130865	1.473435
H	-1.477008	-0.538543	0.735555
O	1.216918	1.458916	1.073762
H	0.452182	1.554600	1.648982
H	-0.352978	-1.228941	1.487398
H	1.515801	-0.295098	1.343291
O	0.912855	-1.529697	-1.370019
H	0.090838	-2.013929	-1.248805
O	-2.340608	1.413832	-1.276369
H	-2.696415	1.033462	-0.468913
O	1.509394	-1.275884	1.337341

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961212
H2	O9	1.026185
H4	O15	1.001935
H5	O13	1.023034
H6	O17	0.979253
O7	H11	0.972562
O7	H8	0.959069
O9	H10	0.961694
H12	O17	0.980825
O13	H14	0.961710
O15	H16	0.960867

Solvation input


CPCM Dielectric	-0.12824236Eh
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	-457.22160464	Eh
Nuclear Repulsion	286.42121279	Eh
Electronic Energy	-743.64281743	Eh
One Electron Energy	-1211.59537751	Eh
Two Electron Energy	467.95256008	Eh
Potential Energy	-911.69896322	Eh
Kinetic Energy	454.47735858	Eh
Virial Ratio	2.00603825

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57958	0.05464	-0.52494
y	0.59271	-0.36498	0.22773
z	-0.44607	0.42781	-0.01826
μ [Debye]			1.45518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22160464	Eh
Dispersion correction	-0.00586565	Eh
Final Single Point Energy	-457.18348256	Eh
CPCM Dielectric	-0.12824236	Eh
Nuclear Repulsion	286.42121279	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF7_orca
O	0.228933	0.917914	-1.193852
H	0.818315	1.293718	0.139955
H	0.658323	1.439397	-1.878546
H	-1.340713	1.211199	-1.253548
H	0.626155	-0.538367	-1.356793
H	1.398092	-1.473932	0.376833
O	-1.320488	-1.148660	1.492141
H	-1.489451	-0.556225	0.754949
O	1.207301	1.462573	1.075756
H	0.433850	1.556217	1.639983
H	-0.350516	-1.237017	1.503929
H	1.511436	-0.289407	1.338237
O	0.897581	-1.526061	-1.370069
H	0.068439	-1.999189	-1.252682
O	-2.325415	1.400728	-1.273078
H	-2.666601	1.025628	-0.458539
O	1.500238	-1.270177	1.329282

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961835
H2	O9	1.027398
H4	O15	1.002966
H5	O13	1.024396
H6	O17	0.979341
O7	H11	0.974059
O7	H8	0.960718
O9	H10	0.961950
H12	O17	0.980875
O13	H14	0.961824
O15	H16	0.959469

Solvation input


CPCM Dielectric	-0.12824814Eh
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	-457.22169890	Eh
Nuclear Repulsion	286.59933269	Eh
Electronic Energy	-743.82103159	Eh
One Electron Energy	-1211.96597087	Eh
Two Electron Energy	468.14493928	Eh
Potential Energy	-911.69693185	Eh
Kinetic Energy	454.47523295	Eh
Virial Ratio	2.00604316

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.56933	0.05822	-0.51111
y	0.61511	-0.36392	0.25120
z	-0.46761	0.42559	-0.04202
μ [Debye]			1.45150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.2216989	Eh
Dispersion correction	-0.00586634	Eh
Final Single Point Energy	-457.18352214	Eh
CPCM Dielectric	-0.12824814	Eh
Nuclear Repulsion	286.59933269	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF7_orca
O	0.233865	0.921413	-1.196571
H	0.815922	1.295172	0.138445
H	0.665443	1.441686	-1.880308
H	-1.330403	1.207912	-1.250517
H	0.623428	-0.533341	-1.357021
H	1.394982	-1.471258	0.373306
O	-1.319096	-1.157684	1.497908
H	-1.489130	-0.562945	0.763101
O	1.201296	1.464360	1.076249
H	0.424830	1.557276	1.636536
H	-0.347542	-1.242047	1.510488
H	1.509734	-0.287202	1.336206
O	0.888188	-1.523820	-1.369884
H	0.055166	-1.991187	-1.253450
O	-2.317385	1.387394	-1.280895
H	-2.655993	1.031092	-0.455816
O	1.501937	-1.268333	1.325865

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.961478
H2	O9	1.027917
H4	O15	1.003628
H5	O13	1.025335
H6	O17	0.979789
O7	H11	0.975291
O7	H8	0.960504
O9	H10	0.962005
H12	O17	0.981216
O13	H14	0.962244
O15	H16	0.960397

Solvation input


CPCM Dielectric	-0.12838038Eh
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	-457.22173242	Eh
Nuclear Repulsion	286.71651014	Eh
Electronic Energy	-743.93824256	Eh
One Electron Energy	-1212.19900337	Eh
Two Electron Energy	468.26076081	Eh
Potential Energy	-911.69269235	Eh
Kinetic Energy	454.47095993	Eh
Virial Ratio	2.00605269

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57109	0.06024	-0.51085
y	0.64615	-0.36109	0.28506
z	-0.45000	0.42253	-0.02748
μ [Debye]			1.48858

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22173242	Eh
Dispersion correction	-0.00587083	Eh
Final Single Point Energy	-457.1835497	Eh
CPCM Dielectric	-0.12838038	Eh
Nuclear Repulsion	286.71651014	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF7_orca
O	0.229672	0.921075	-1.194788
H	0.813130	1.293325	0.138800
H	0.663015	1.439167	-1.878162
H	-1.329327	1.209716	-1.253793
H	0.618572	-0.532337	-1.353511
H	1.392252	-1.472370	0.375561
O	-1.315976	-1.152310	1.499227
H	-1.482581	-0.563420	0.759009
O	1.199293	1.464425	1.075973
H	0.423777	1.557111	1.637337
H	-0.344843	-1.247142	1.504300
H	1.509671	-0.287510	1.336881
O	0.885354	-1.521976	-1.368992
H	0.054330	-1.991764	-1.250925
O	-2.316220	1.392145	-1.280335
H	-2.655137	1.029390	-0.460360
O	1.510061	-1.268916	1.327157

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.960836
H2	O9	1.027954
H4	O15	1.003963
H5	O13	1.025084
H6	O17	0.980208
O7	H11	0.975765
O7	H8	0.960454
O9	H10	0.961845
H12	O17	0.981454
O13	H14	0.961895
O15	H16	0.958548

Solvation input


CPCM Dielectric	-0.12841764Eh
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	-457.22171479	Eh
Nuclear Repulsion	286.79810210	Eh
Electronic Energy	-744.01981689	Eh
One Electron Energy	-1212.34778828	Eh
Two Electron Energy	468.32797139	Eh
Potential Energy	-911.70062065	Eh
Kinetic Energy	454.47890586	Eh
Virial Ratio	2.00603506

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57930	0.06264	-0.51666
y	0.61980	-0.36101	0.25879
z	-0.46348	0.42157	-0.04191
μ [Debye]			1.47264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22171479	Eh
Dispersion correction	-0.00587694	Eh
Final Single Point Energy	-457.18355407	Eh
CPCM Dielectric	-0.12841764	Eh
Nuclear Repulsion	286.7981021	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF7_orca
O	0.229672	0.921075	-1.194788
H	0.813130	1.293325	0.138800
H	0.663015	1.439167	-1.878162
H	-1.329327	1.209716	-1.253793
H	0.618572	-0.532337	-1.353511
H	1.392252	-1.472370	0.375561
O	-1.315976	-1.152310	1.499227
H	-1.482581	-0.563420	0.759009
O	1.199293	1.464425	1.075973
H	0.423777	1.557111	1.637337
H	-0.344843	-1.247142	1.504300
H	1.509671	-0.287510	1.336881
O	0.885354	-1.521976	-1.368992
H	0.054330	-1.991764	-1.250925
O	-2.316220	1.392145	-1.280335
H	-2.655137	1.029390	-0.460360
O	1.510061	-1.268916	1.327157

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.960836
H2	O9	1.027954
H4	O15	1.003963
H5	O13	1.025084
H6	O17	0.980208
O7	H11	0.975765
O7	H8	0.960454
O9	H10	0.961845
H12	O17	0.981454
O13	H14	0.961895
O15	H16	0.958548

Solvation input


CPCM Dielectric	-0.12841917Eh
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	-457.22170397	Eh
Nuclear Repulsion	286.79810210	Eh
Electronic Energy	-744.01980607	Eh
One Electron Energy	-1212.34724935	Eh
Two Electron Energy	468.32744328	Eh
Potential Energy	-911.69987831	Eh
Kinetic Energy	454.47817434	Eh
Virial Ratio	2.00603666

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57930	0.06252	-0.51678
y	0.61980	-0.36093	0.25887
z	-0.46348	0.42151	-0.04197
μ [Debye]			1.47301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22170397	Eh
Dispersion correction	-0.00587694	Eh
Final Single Point Energy	-457.18354325	Eh
CPCM Dielectric	-0.12841917	Eh
Nuclear Repulsion	286.7981021	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