/6H2O/6Agua-solo/acidity/water CONF14_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498858
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF14_orca
O	0.054660	0.920922	-0.657178
H	1.341681	1.470557	0.019243
H	0.176543	1.039149	-1.603793
H	-1.461924	1.178315	-0.395756
H	0.156600	-0.529377	-0.437883
H	1.806130	-1.283882	0.783802
O	-2.627643	-1.561494	-0.509991
H	-1.671816	-1.704118	-0.397449
O	2.199102	1.757720	0.477969
H	1.911346	2.132767	1.315030
H	-2.704079	-0.592919	-0.458166
H	2.580347	0.007615	1.003169
O	0.211451	-1.547349	-0.228544
H	0.548119	-1.949213	-1.035136
O	-2.457891	1.265813	-0.233174
H	-2.542586	1.282645	0.725326
O	2.610861	-0.944322	1.209945

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	0.961724
H2	O9	1.013934
H4	O15	1.012936
H5	O13	1.040720
H6	O17	0.971849
O7	H11	0.972968
O7	H8	0.972940
O9	H10	0.961319
H12	O17	0.974613
O13	H14	0.961993
O15	H16	0.962382

Solvation input


CPCM Dielectric	-0.12835796Eh
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	-457.22642338	Eh
Nuclear Repulsion	278.27983613	Eh
Electronic Energy	-735.50625951	Eh
One Electron Energy	-1195.66535572	Eh
Two Electron Energy	460.15909621	Eh
Potential Energy	-911.69491751	Eh
Kinetic Energy	454.46849413	Eh
Virial Ratio	2.00606847

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.13250	-0.01665	0.11586
y	1.05095	-0.09025	0.96071
z	-0.49557	0.15359	-0.34198
μ [Debye]			2.60869

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22642338	Eh
Dispersion correction	-0.00542565	Eh
Final Single Point Energy	-457.18513587	Eh
CPCM Dielectric	-0.12835796	Eh
Nuclear Repulsion	278.27983613	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF14_orca
O	0.054536	0.921246	-0.657896
H	1.338237	1.471107	0.020331
H	0.178095	1.040160	-1.604056
H	-1.460937	1.176377	-0.400415
H	0.162636	-0.528554	-0.437218
H	1.808397	-1.284554	0.778794
O	-2.628019	-1.561508	-0.503524
H	-1.672184	-1.704443	-0.398072
O	2.196550	1.755660	0.479949
H	1.908982	2.131670	1.316519
H	-2.703640	-0.592719	-0.448641
H	2.577917	0.007086	1.004234
O	0.210886	-1.547706	-0.232223
H	0.548200	-1.947416	-1.039680
O	-2.456929	1.263972	-0.235809
H	-2.539945	1.286553	0.721882
O	2.608120	-0.944095	1.213261

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	0.961575
H2	O9	1.014357
H4	O15	1.013296
H5	O13	1.040683
H6	O17	0.971715
O7	H11	0.973285
O7	H8	0.972199
O9	H10	0.961212
H12	O17	0.974346
O13	H14	0.962048
O15	H16	0.961548

Solvation input


CPCM Dielectric	-0.12841920Eh
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	-457.22646095	Eh
Nuclear Repulsion	278.36542778	Eh
Electronic Energy	-735.59188873	Eh
One Electron Energy	-1195.83685228	Eh
Two Electron Energy	460.24496355	Eh
Potential Energy	-911.70008957	Eh
Kinetic Energy	454.47362862	Eh
Virial Ratio	2.00605719

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.14535	-0.01532	0.13003
y	1.05982	-0.08952	0.97030
z	-0.50682	0.15224	-0.35458
μ [Debye]			2.64654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22646095	Eh
Dispersion correction	-0.00542726	Eh
Final Single Point Energy	-457.18515049	Eh
CPCM Dielectric	-0.1284192	Eh
Nuclear Repulsion	278.36542778	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF14_orca
O	0.054536	0.921246	-0.657896
H	1.338237	1.471107	0.020331
H	0.178095	1.040160	-1.604056
H	-1.460937	1.176377	-0.400415
H	0.162636	-0.528554	-0.437218
H	1.808397	-1.284554	0.778794
O	-2.628019	-1.561508	-0.503524
H	-1.672184	-1.704443	-0.398072
O	2.196550	1.755660	0.479949
H	1.908982	2.131670	1.316519
H	-2.703640	-0.592719	-0.448641
H	2.577917	0.007086	1.004234
O	0.210886	-1.547706	-0.232223
H	0.548200	-1.947416	-1.039680
O	-2.456929	1.263972	-0.235809
H	-2.539945	1.286553	0.721882
O	2.608120	-0.944095	1.213261

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	0.961575
H2	O9	1.014357
H4	O15	1.013296
H5	O13	1.040683
H6	O17	0.971715
O7	H11	0.973285
O7	H8	0.972199
O9	H10	0.961212
H12	O17	0.974346
O13	H14	0.962048
O15	H16	0.961548

Solvation input


CPCM Dielectric	-0.12842895Eh
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	-457.22642363	Eh
Nuclear Repulsion	278.36542778	Eh
Electronic Energy	-735.59185141	Eh
One Electron Energy	-1195.83590319	Eh
Two Electron Energy	460.24405179	Eh
Potential Energy	-911.69905432	Eh
Kinetic Energy	454.47263070	Eh
Virial Ratio	2.00605932

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.14535	-0.01540	0.12995
y	1.05982	-0.08945	0.97036
z	-0.50682	0.15247	-0.35434
μ [Debye]			2.64646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22642363	Eh
Dispersion correction	-0.00542726	Eh
Final Single Point Energy	-457.18511316	Eh
CPCM Dielectric	-0.12842895	Eh
Nuclear Repulsion	278.36542778	Eh

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