/6H2O/6Agua-solo/acidity/water CONF23_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498874
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF23_orca
O	0.599713	0.495193	-0.548647
H	0.308926	1.016415	0.936936
H	0.911256	1.267720	-1.030062
H	-0.953134	0.355700	-0.930221
H	0.813872	-0.769427	-1.650878
H	2.827354	-1.455036	0.042658
O	-2.446596	0.117778	1.654878
H	-1.594050	0.533649	1.877267
O	0.104192	1.284550	1.884646
H	0.623314	0.675456	2.416856
H	-2.407809	0.079065	0.683791
H	1.990567	-0.173598	0.126461
O	0.895805	-1.518552	-2.293979
H	0.010732	-1.894898	-2.315051
O	-1.931900	0.246722	-1.133074
H	-2.250141	1.144831	-1.266078
O	2.783240	-0.621462	0.516615

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	0.962090
H2	O9	1.005966
H4	O15	1.005489
H5	O13	0.990697
H6	O17	0.959910
O7	H11	0.972632
O7	H8	0.974290
O9	H10	0.961109
H12	O17	0.990521
O13	H14	0.961995
O15	H16	0.962064

Solvation input


CPCM Dielectric	-0.12987497Eh
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	-457.22097314	Eh
Nuclear Repulsion	277.67000089	Eh
Electronic Energy	-734.89097403	Eh
One Electron Energy	-1194.44649295	Eh
Two Electron Energy	459.55551892	Eh
Potential Energy	-911.70662505	Eh
Kinetic Energy	454.48565192	Eh
Virial Ratio	2.00601850

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22914	-0.15954	0.06960
y	0.64873	-0.05272	0.59602
z	-1.05511	0.11866	-0.93645
μ [Debye]			2.82701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22097314	Eh
Dispersion correction	-0.00543086	Eh
Final Single Point Energy	-457.18264649	Eh
CPCM Dielectric	-0.12987497	Eh
Nuclear Repulsion	277.67000089	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF23_orca
O	0.599226	0.489900	-0.547252
H	0.304777	1.010621	0.937875
H	0.909303	1.264396	-1.026933
H	-0.954119	0.354148	-0.926114
H	0.811196	-0.756031	-1.666421
H	2.825470	-1.456907	0.047833
O	-2.447885	0.124005	1.656974
H	-1.593526	0.536479	1.878489
O	0.107048	1.283097	1.885898
H	0.624918	0.671645	2.417067
H	-2.409882	0.085490	0.685689
H	1.985857	-0.177145	0.132340
O	0.898466	-1.519654	-2.291181
H	0.014688	-1.894977	-2.314688
O	-1.932484	0.243831	-1.130003
H	-2.248848	1.140074	-1.275758
O	2.791150	-0.614870	0.508309

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	0.962333
H2	O9	1.006026
H4	O15	1.005454
H5	O13	0.990485
H6	O17	0.960334
O7	H11	0.972791
O7	H8	0.974235
O9	H10	0.961355
H12	O17	0.990683
O13	H14	0.960460
O15	H16	0.961552

Solvation input


CPCM Dielectric	-0.12997953Eh
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	-457.22103335	Eh
Nuclear Repulsion	277.69392912	Eh
Electronic Energy	-734.91496247	Eh
One Electron Energy	-1194.48987138	Eh
Two Electron Energy	459.57490891	Eh
Potential Energy	-911.71048967	Eh
Kinetic Energy	454.48945632	Eh
Virial Ratio	2.00601021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.20281	-0.16167	0.04113
y	0.64378	-0.04977	0.59402
z	-1.06060	0.11967	-0.94093
μ [Debye]			2.83031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22103335	Eh
Dispersion correction	-0.00543184	Eh
Final Single Point Energy	-457.18268502	Eh
CPCM Dielectric	-0.12997953	Eh
Nuclear Repulsion	277.69392912	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF23_orca
O	0.596128	0.484868	-0.545621
H	0.305186	1.002962	0.940907
H	0.903464	1.261376	-1.024330
H	-0.956519	0.347120	-0.922293
H	0.813301	-0.759642	-1.658733
H	2.828442	-1.457908	0.056769
O	-2.451203	0.136410	1.660674
H	-1.593722	0.542464	1.881702
O	0.110931	1.279501	1.888403
H	0.627166	0.666334	2.419707
H	-2.413080	0.097118	0.689189
H	1.986306	-0.178744	0.121972
O	0.895689	-1.498729	-2.311660
H	0.023916	-1.898992	-2.314108
O	-1.935278	0.237878	-1.124831
H	-2.246074	1.132034	-1.292486
O	2.790739	-0.609990	0.506867

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	0.962592
H2	O9	1.005961
H4	O15	1.005447
H5	O13	0.989622
H6	O17	0.960716
O7	H11	0.973026
O7	H8	0.974170
O9	H10	0.961642
H12	O17	0.990570
O13	H14	0.959273
O15	H16	0.961362

Solvation input


CPCM Dielectric	-0.13016455Eh
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	-457.22109156	Eh
Nuclear Repulsion	277.72337549	Eh
Electronic Energy	-734.94446704	Eh
One Electron Energy	-1194.54953069	Eh
Two Electron Energy	459.60506365	Eh
Potential Energy	-911.71620969	Eh
Kinetic Energy	454.49511814	Eh
Virial Ratio	2.00599781

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22311	-0.16134	0.06177
y	0.58750	-0.04676	0.54073
z	-1.03937	0.11901	-0.92037
μ [Debye]			2.71780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22109156	Eh
Dispersion correction	-0.00543179	Eh
Final Single Point Energy	-457.18271655	Eh
CPCM Dielectric	-0.13016455	Eh
Nuclear Repulsion	277.72337549	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF23_orca
O	0.593423	0.481359	-0.543778
H	0.310759	0.999032	0.944340
H	0.898144	1.260306	-1.020118
H	-0.958567	0.339755	-0.920756
H	0.811812	-0.752316	-1.666859
H	2.830728	-1.457633	0.059808
O	-2.454827	0.147233	1.663184
H	-1.595235	0.548344	1.885124
O	0.113023	1.275001	1.891124
H	0.628798	0.662454	2.423438
H	-2.415084	0.106022	0.691742
H	1.988521	-0.177593	0.115263
O	0.898493	-1.494499	-2.316205
H	0.029264	-1.900883	-2.317266
O	-1.937871	0.231877	-1.121939
H	-2.244910	1.125045	-1.303216
O	2.788940	-0.609456	0.508251

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	0.962556
H2	O9	1.005812
H4	O15	1.005559
H5	O13	0.989949
H6	O17	0.960339
O7	H11	0.973128
O7	H8	0.974190
O9	H10	0.961559
H12	O17	0.990765
O13	H14	0.959535
O15	H16	0.961709

Solvation input


CPCM Dielectric	-0.13028216Eh
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	-457.22111787	Eh
Nuclear Repulsion	277.70047570	Eh
Electronic Energy	-734.92159357	Eh
One Electron Energy	-1194.51282026	Eh
Two Electron Energy	459.59122668	Eh
Potential Energy	-911.71559742	Eh
Kinetic Energy	454.49447955	Eh
Virial Ratio	2.00599928

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.23699	-0.16139	0.07559
y	0.58373	-0.04585	0.53788
z	-1.05557	0.11830	-0.93727
μ [Debye]			2.75349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22111787	Eh
Dispersion correction	-0.00542929	Eh
Final Single Point Energy	-457.18273421	Eh
CPCM Dielectric	-0.13028216	Eh
Nuclear Repulsion	277.7004757	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF23_orca
O	0.593423	0.481359	-0.543778
H	0.310759	0.999032	0.944340
H	0.898144	1.260306	-1.020118
H	-0.958567	0.339755	-0.920756
H	0.811812	-0.752316	-1.666859
H	2.830728	-1.457633	0.059808
O	-2.454827	0.147233	1.663184
H	-1.595235	0.548344	1.885124
O	0.113023	1.275001	1.891124
H	0.628798	0.662454	2.423438
H	-2.415084	0.106022	0.691742
H	1.988521	-0.177593	0.115263
O	0.898493	-1.494499	-2.316205
H	0.029264	-1.900883	-2.317266
O	-1.937871	0.231877	-1.121939
H	-2.244910	1.125045	-1.303216
O	2.788940	-0.609456	0.508251

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	0.962556
H2	O9	1.005812
H4	O15	1.005559
H5	O13	0.989949
H6	O17	0.960339
O7	H11	0.973128
O7	H8	0.974190
O9	H10	0.961559
H12	O17	0.990765
O13	H14	0.959535
O15	H16	0.961709

Solvation input


CPCM Dielectric	-0.13028266Eh
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	-457.22112544	Eh
Nuclear Repulsion	277.70047570	Eh
Electronic Energy	-734.92160114	Eh
One Electron Energy	-1194.51327689	Eh
Two Electron Energy	459.59167575	Eh
Potential Energy	-911.71612708	Eh
Kinetic Energy	454.49500164	Eh
Virial Ratio	2.00599814

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.23699	-0.16153	0.07546
y	0.58373	-0.04588	0.53785
z	-1.05557	0.11841	-0.93716
μ [Debye]			2.75318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22112544	Eh
Dispersion correction	-0.00542929	Eh
Final Single Point Energy	-457.18274177	Eh
CPCM Dielectric	-0.13028266	Eh
Nuclear Repulsion	277.7004757	Eh

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