/6H2O/6Agua-solo/acidity/water CONF31_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF31_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498890
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 CONF31_orca
O	-0.460421	-0.271876	-1.108550
H	1.032031	0.198090	-0.844285
H	-0.860367	-0.251425	-1.982625
H	-0.785728	1.397484	-0.662568
H	0.130077	-1.834343	-1.116963
H	-0.156293	0.203585	1.865728
O	-1.761580	-0.645715	1.086883
H	-2.314862	0.136430	1.167688
O	1.933861	0.491273	-0.511667
H	1.954296	1.436774	-0.687160
H	-1.323257	-0.542823	0.186446
H	1.185444	0.611557	1.265342
O	0.524783	-2.746072	-1.115860
H	1.422697	-2.603338	-0.806047
O	-0.919038	2.312959	-0.323566
H	-0.513709	2.280707	0.547452
O	0.671799	0.658684	2.090538

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	0.961448
H2	O9	1.004932
H4	O15	0.985286
H5	O13	0.993501
H6	O17	0.971283
O7	H8	0.961458
O7	H11	1.006728
O9	H10	0.961867
H12	O17	0.973140
O13	H14	0.960524
O15	H16	0.961251

Solvation input


CPCM Dielectric	-0.12813641Eh
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	-457.22143746	Eh
Nuclear Repulsion	288.66608798	Eh
Electronic Energy	-745.88752544	Eh
One Electron Energy	-1216.30640428	Eh
Two Electron Energy	470.41887884	Eh
Potential Energy	-911.68408497	Eh
Kinetic Energy	454.46264752	Eh
Virial Ratio	2.00607044

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17664	0.13570	-0.04094
y	1.17689	0.07927	1.25616
z	-1.07790	0.29696	-0.78095
μ [Debye]			3.76108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22143746	Eh
Dispersion correction	-0.00603769	Eh
Final Single Point Energy	-457.18276316	Eh
CPCM Dielectric	-0.12813641	Eh
Nuclear Repulsion	288.66608798	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF31_orca
O	-0.459563	-0.268555	-1.110344
H	1.034164	0.196751	-0.844854
H	-0.857145	-0.248870	-1.985335
H	-0.786993	1.398710	-0.663179
H	0.132880	-1.831240	-1.116525
H	-0.153156	0.198581	1.864704
O	-1.758085	-0.647641	1.086085
H	-2.314359	0.132166	1.169658
O	1.934409	0.492746	-0.510017
H	1.951500	1.437748	-0.686700
H	-1.326271	-0.540557	0.183418
H	1.186805	0.611749	1.265497
O	0.517996	-2.746193	-1.104561
H	1.421581	-2.608275	-0.809879
O	-0.919804	2.313713	-0.322950
H	-0.514142	2.277785	0.547985
O	0.669921	0.663343	2.087825

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	0.961285
H2	O9	1.005072
H4	O15	0.985203
H5	O13	0.992772
H6	O17	0.971207
O7	H8	0.961522
O7	H11	1.006349
O9	H10	0.961529
H12	O17	0.972653
O13	H14	0.960377
O15	H16	0.961447

Solvation input


CPCM Dielectric	-0.12812699Eh
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	-457.22148481	Eh
Nuclear Repulsion	288.77175889	Eh
Electronic Energy	-745.99324370	Eh
One Electron Energy	-1216.53045691	Eh
Two Electron Energy	470.53721321	Eh
Potential Energy	-911.68859113	Eh
Kinetic Energy	454.46710632	Eh
Virial Ratio	2.00606068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16586	0.13573	-0.03013
y	1.15748	0.07554	1.23301
z	-1.09753	0.29904	-0.79850
μ [Debye]			3.73465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22148481	Eh
Dispersion correction	-0.00603944	Eh
Final Single Point Energy	-457.18276414	Eh
CPCM Dielectric	-0.12812699	Eh
Nuclear Repulsion	288.77175889	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF31_orca
O	-0.459563	-0.268555	-1.110344
H	1.034164	0.196751	-0.844854
H	-0.857145	-0.248870	-1.985335
H	-0.786993	1.398710	-0.663179
H	0.132880	-1.831240	-1.116525
H	-0.153156	0.198581	1.864704
O	-1.758085	-0.647641	1.086085
H	-2.314359	0.132166	1.169658
O	1.934409	0.492746	-0.510017
H	1.951500	1.437748	-0.686700
H	-1.326271	-0.540557	0.183418
H	1.186805	0.611749	1.265497
O	0.517996	-2.746193	-1.104561
H	1.421581	-2.608275	-0.809879
O	-0.919804	2.313713	-0.322950
H	-0.514142	2.277785	0.547985
O	0.669921	0.663343	2.087825

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	0.961285
H2	O9	1.005072
H4	O15	0.985203
H5	O13	0.992772
H6	O17	0.971207
O7	H8	0.961522
O7	H11	1.006349
O9	H10	0.961529
H12	O17	0.972653
O13	H14	0.960377
O15	H16	0.961447

Solvation input


CPCM Dielectric	-0.12812711Eh
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	-457.22147224	Eh
Nuclear Repulsion	288.77175889	Eh
Electronic Energy	-745.99323113	Eh
One Electron Energy	-1216.52964796	Eh
Two Electron Energy	470.53641682	Eh
Potential Energy	-911.68783575	Eh
Kinetic Energy	454.46636351	Eh
Virial Ratio	2.00606229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16586	0.13575	-0.03011
y	1.15748	0.07550	1.23297
z	-1.09753	0.29921	-0.79832
μ [Debye]			3.73431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22147224	Eh
Dispersion correction	-0.00603944	Eh
Final Single Point Energy	-457.18275157	Eh
CPCM Dielectric	-0.12812711	Eh
Nuclear Repulsion	288.77175889	Eh

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