/6H2O/6Agua-solo/acidity/water CONF21_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF21_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498870
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 CONF21_orca
O	0.823970	-0.202436	-0.677905
H	1.413607	-0.740046	0.808825
H	1.384032	-0.480706	-1.408566
H	-0.292282	0.820742	-1.156400
H	-0.205728	-1.428461	-0.462587
H	1.632076	1.211455	-0.173061
O	-2.778145	-0.124100	0.188550
H	-2.280953	0.531973	-0.331321
O	1.685560	-1.020378	1.720588
H	0.987094	-0.673553	2.282981
H	-2.216848	-0.915950	0.110050
H	2.390137	1.720633	1.051708
O	-0.856020	-2.163337	-0.251006
H	-0.587021	-2.455538	0.624435
O	-1.024259	1.480617	-1.366402
H	-0.818638	2.236201	-0.810981
O	2.103275	2.005622	0.181590

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	0.961753
H2	O9	0.991895
H4	O15	1.007634
H5	O13	1.003837
H6	O17	0.989195
O7	H8	0.973600
O7	H11	0.973778
O9	H10	0.961472
H12	O17	0.959486
O13	H14	0.961321
O15	H16	0.960041

Solvation input


CPCM Dielectric	-0.12835988Eh
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	-457.22128799	Eh
Nuclear Repulsion	281.00176719	Eh
Electronic Energy	-738.22305518	Eh
One Electron Energy	-1200.96626952	Eh
Two Electron Energy	462.74321434	Eh
Potential Energy	-911.70295588	Eh
Kinetic Energy	454.48166789	Eh
Virial Ratio	2.00602801

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.25115	-0.18389	1.06725
y	-0.10858	0.00275	-0.10583
z	0.76471	0.10424	0.86894
μ [Debye]			3.50850

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22128799	Eh
Dispersion correction	-0.00560454	Eh
Final Single Point Energy	-457.18263619	Eh
CPCM Dielectric	-0.12835988	Eh
Nuclear Repulsion	281.00176719	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF21_orca
O	0.821646	-0.200335	-0.672487
H	1.416288	-0.735772	0.808439
H	1.380852	-0.480384	-1.403339
H	-0.290425	0.822950	-1.155400
H	-0.201140	-1.429908	-0.458399
H	1.635830	1.207905	-0.172723
O	-2.780892	-0.122027	0.184117
H	-2.282946	0.532172	-0.336892
O	1.691875	-1.025275	1.715523
H	0.996455	-0.684442	2.283999
H	-2.221327	-0.914796	0.108137
H	2.385865	1.726431	1.053767
O	-0.857853	-2.159409	-0.247853
H	-0.590208	-2.456005	0.626862
O	-1.023748	1.479520	-1.369723
H	-0.823999	2.237172	-0.812724
O	2.103576	2.004945	0.179164

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	0.961917
H2	O9	0.991242
H4	O15	1.007363
H5	O13	1.003879
H6	O17	0.988880
O7	H8	0.973333
O7	H11	0.973329
O9	H10	0.960698
H12	O17	0.960306
O13	H14	0.961628
O15	H16	0.961345

Solvation input


CPCM Dielectric	-0.12855078Eh
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	-457.22133852	Eh
Nuclear Repulsion	281.06535744	Eh
Electronic Energy	-738.28669596	Eh
One Electron Energy	-1201.10547546	Eh
Two Electron Energy	462.81877951	Eh
Potential Energy	-911.70605740	Eh
Kinetic Energy	454.48471889	Eh
Virial Ratio	2.00602137

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.25061	-0.18338	1.06723
y	-0.11198	0.00248	-0.10950
z	0.78057	0.10000	0.88057
μ [Debye]			3.52787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22133852	Eh
Dispersion correction	-0.00560333	Eh
Final Single Point Energy	-457.18265445	Eh
CPCM Dielectric	-0.12855078	Eh
Nuclear Repulsion	281.06535744	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF21_orca
O	0.821646	-0.200335	-0.672487
H	1.416288	-0.735772	0.808439
H	1.380852	-0.480384	-1.403339
H	-0.290425	0.822950	-1.155400
H	-0.201140	-1.429908	-0.458399
H	1.635830	1.207905	-0.172723
O	-2.780892	-0.122027	0.184117
H	-2.282946	0.532172	-0.336892
O	1.691875	-1.025275	1.715523
H	0.996455	-0.684442	2.283999
H	-2.221327	-0.914796	0.108137
H	2.385865	1.726431	1.053767
O	-0.857853	-2.159409	-0.247853
H	-0.590208	-2.456005	0.626862
O	-1.023748	1.479520	-1.369723
H	-0.823999	2.237172	-0.812724
O	2.103576	2.004945	0.179164

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	0.961917
H2	O9	0.991242
H4	O15	1.007363
H5	O13	1.003879
H6	O17	0.988880
O7	H8	0.973333
O7	H11	0.973329
O9	H10	0.960698
H12	O17	0.960306
O13	H14	0.961628
O15	H16	0.961345

Solvation input


CPCM Dielectric	-0.12855172Eh
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	-457.22135023	Eh
Nuclear Repulsion	281.06535744	Eh
Electronic Energy	-738.28670767	Eh
One Electron Energy	-1201.10590861	Eh
Two Electron Energy	462.81920094	Eh
Potential Energy	-911.70678780	Eh
Kinetic Energy	454.48543757	Eh
Virial Ratio	2.00601980

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.25061	-0.18355	1.06706
y	-0.11198	0.00239	-0.10959
z	0.78057	0.10009	0.88066
μ [Debye]			3.52769

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22135023	Eh
Dispersion correction	-0.00560333	Eh
Final Single Point Energy	-457.18266616	Eh
CPCM Dielectric	-0.12855172	Eh
Nuclear Repulsion	281.06535744	Eh

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