/6H2O/6Agua-solo/acidity/water CONF19_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498866
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 CONF19_orca
O	-0.346725	0.236654	-1.021297
H	0.783619	1.153637	-0.382468
H	-0.442051	0.367977	-1.969182
H	-1.392040	1.458585	-0.433447
H	0.497210	-1.137379	-0.906677
H	1.874668	-1.278418	0.733734
O	-2.202491	-1.292873	0.152917
H	-1.549764	-0.729383	-0.335681
O	1.467561	1.694136	0.121733
H	0.943762	2.194052	0.752662
H	-1.844246	-1.335624	1.043824
H	2.047767	0.183835	1.091228
O	0.991304	-1.999270	-0.761592
H	0.333949	-2.566765	-0.349129
O	-2.025268	2.118943	-0.057812
H	-2.677971	1.570203	0.383371
O	2.249546	-0.707075	1.427090

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	0.961675
H2	O9	1.007042
H4	O15	0.989016
H5	O13	1.004009
H6	O17	0.973503
O7	H11	0.961188
O7	H8	0.991111
O9	H10	0.960392
H12	O17	0.973262
O13	H14	0.961401
O15	H16	0.960093

Solvation input


CPCM Dielectric	-0.12794536Eh
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	-457.22115582	Eh
Nuclear Repulsion	281.49641504	Eh
Electronic Energy	-738.71757086	Eh
One Electron Energy	-1201.95597209	Eh
Two Electron Energy	463.23840122	Eh
Potential Energy	-911.70126871	Eh
Kinetic Energy	454.48011289	Eh
Virial Ratio	2.00603116

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40366	0.09996	-1.30370
y	-0.17803	-0.06974	-0.24777
z	-0.09831	0.17659	0.07828
μ [Debye]			3.37892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22115582	Eh
Dispersion correction	-0.0056295	Eh
Final Single Point Energy	-457.18250104	Eh
CPCM Dielectric	-0.12794536	Eh
Nuclear Repulsion	281.49641504	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF19_orca
O	-0.348422	0.236796	-1.015861
H	0.781710	1.153557	-0.380033
H	-0.442565	0.366980	-1.964140
H	-1.393829	1.456788	-0.434441
H	0.491700	-1.138582	-0.906890
H	1.878612	-1.278302	0.734584
O	-2.207217	-1.290829	0.148407
H	-1.550180	-0.729442	-0.336213
O	1.468236	1.693666	0.120973
H	0.947283	2.192822	0.756332
H	-1.849842	-1.342052	1.038662
H	2.051506	0.184791	1.089685
O	0.991712	-1.996473	-0.758843
H	0.337087	-2.568160	-0.347104
O	-2.029512	2.119697	-0.068891
H	-2.675256	1.575549	0.388966
O	2.257793	-0.705567	1.424074

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	0.961792
H2	O9	1.006997
H4	O15	0.988518
H5	O13	1.003946
H6	O17	0.973242
O7	H11	0.960674
O7	H8	0.990813
O9	H10	0.961369
H12	O17	0.973195
O13	H14	0.961711
O15	H16	0.960581

Solvation input


CPCM Dielectric	-0.12819110Eh
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	-457.22119174	Eh
Nuclear Repulsion	281.49611598	Eh
Electronic Energy	-738.71730771	Eh
One Electron Energy	-1201.95841214	Eh
Two Electron Energy	463.24110442	Eh
Potential Energy	-911.70358396	Eh
Kinetic Energy	454.48239222	Eh
Virial Ratio	2.00602619

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40049	0.10226	-1.29822
y	-0.19415	-0.06953	-0.26369
z	-0.07170	0.17278	0.10109
μ [Debye]			3.37699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22119174	Eh
Dispersion correction	-0.00562732	Eh
Final Single Point Energy	-457.18251756	Eh
CPCM Dielectric	-0.1281911	Eh
Nuclear Repulsion	281.49611598	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF19_orca
O	-0.348422	0.236796	-1.015861
H	0.781710	1.153557	-0.380033
H	-0.442565	0.366980	-1.964140
H	-1.393829	1.456788	-0.434441
H	0.491700	-1.138582	-0.906890
H	1.878612	-1.278302	0.734584
O	-2.207217	-1.290829	0.148407
H	-1.550180	-0.729442	-0.336213
O	1.468236	1.693666	0.120973
H	0.947283	2.192822	0.756332
H	-1.849842	-1.342052	1.038662
H	2.051506	0.184791	1.089685
O	0.991712	-1.996473	-0.758843
H	0.337087	-2.568160	-0.347104
O	-2.029512	2.119697	-0.068891
H	-2.675256	1.575549	0.388966
O	2.257793	-0.705567	1.424074

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	0.961792
H2	O9	1.006997
H4	O15	0.988518
H5	O13	1.003946
H6	O17	0.973242
O7	H11	0.960674
O7	H8	0.990813
O9	H10	0.961369
H12	O17	0.973195
O13	H14	0.961711
O15	H16	0.960581

Solvation input


CPCM Dielectric	-0.12819184Eh
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	-457.22120335	Eh
Nuclear Repulsion	281.49611598	Eh
Electronic Energy	-738.71731933	Eh
One Electron Energy	-1201.95889765	Eh
Two Electron Energy	463.24157832	Eh
Potential Energy	-911.70430116	Eh
Kinetic Energy	454.48309781	Eh
Virial Ratio	2.00602466

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40049	0.10231	-1.29818
y	-0.19415	-0.06962	-0.26377
z	-0.07170	0.17272	0.10102
μ [Debye]			3.37692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22120335	Eh
Dispersion correction	-0.00562732	Eh
Final Single Point Energy	-457.18252918	Eh
CPCM Dielectric	-0.12819184	Eh
Nuclear Repulsion	281.49611598	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License