/6H2O/6Agua-solo/acidity/water CONF20_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498868
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 CONF20_orca
O	0.890944	-0.158060	-0.602042
H	0.748610	-1.126182	0.683582
H	1.784256	-0.319020	-0.920391
H	0.267077	0.803112	-1.864049
H	-0.215513	-1.253917	-1.253510
H	-0.000958	2.509530	0.258001
O	-0.861028	0.452397	2.594406
H	-0.407770	1.108690	2.035358
O	0.597073	-1.724840	1.475184
H	-0.070435	-2.343811	1.166215
H	-0.438128	-0.378955	2.316631
H	0.800910	1.185335	0.241365
O	-0.930586	-1.862477	-1.573799
H	-1.704869	-1.584200	-1.075055
O	-0.137865	1.326296	-2.600663
H	-0.836132	0.752693	-2.922761
O	0.639973	2.021719	0.779904

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	0.961905
H2	O9	1.003986
H4	O15	0.990101
H5	O13	0.992099
H6	O17	0.959758
O7	H8	0.974011
O7	H11	0.973216
O9	H10	0.961329
H12	O17	1.007702
O13	H14	0.962132
O15	H16	0.959346

Solvation input


CPCM Dielectric	-0.12855575Eh
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	-457.22121707	Eh
Nuclear Repulsion	280.94311579	Eh
Electronic Energy	-738.16433286	Eh
One Electron Energy	-1200.85495144	Eh
Two Electron Energy	462.69061858	Eh
Potential Energy	-911.69919859	Eh
Kinetic Energy	454.47798152	Eh
Virial Ratio	2.00603601

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36707	-0.14181	-0.50889
y	-0.62815	0.01999	-0.60816
z	-1.23377	0.15445	-1.07932
μ [Debye]			3.40427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22121707	Eh
Dispersion correction	-0.00560188	Eh
Final Single Point Energy	-457.18266219	Eh
CPCM Dielectric	-0.12855575	Eh
Nuclear Repulsion	280.94311579	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF20_orca
O	0.885058	-0.157234	-0.602663
H	0.748713	-1.131233	0.677823
H	1.779160	-0.318653	-0.918617
H	0.266888	0.800518	-1.864248
H	-0.215525	-1.252369	-1.254948
H	-0.002379	2.512598	0.262967
O	-0.853447	0.456822	2.602984
H	-0.404795	1.110642	2.037692
O	0.592380	-1.721493	1.474750
H	-0.074235	-2.342969	1.167976
H	-0.440101	-0.377045	2.320082
H	0.798661	1.186967	0.237453
O	-0.924665	-1.864169	-1.579164
H	-1.700607	-1.594903	-1.080592
O	-0.132730	1.323911	-2.602366
H	-0.838520	0.755969	-2.921015
O	0.641703	2.020957	0.780253

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	0.961926
H2	O9	1.003962
H4	O15	0.989168
H5	O13	0.991108
H6	O17	0.961321
O7	H8	0.973819
O7	H11	0.972740
O9	H10	0.961623
H12	O17	1.007376
O13	H14	0.960814
O15	H16	0.960331

Solvation input


CPCM Dielectric	-0.12882047Eh
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	-457.22126948	Eh
Nuclear Repulsion	281.00061987	Eh
Electronic Energy	-738.22188935	Eh
One Electron Energy	-1200.97742709	Eh
Two Electron Energy	462.75553774	Eh
Potential Energy	-911.70505085	Eh
Kinetic Energy	454.48378136	Eh
Virial Ratio	2.00602329

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39037	-0.13784	-0.52821
y	-0.63709	0.02045	-0.61664
z	-1.23569	0.15573	-1.07996
μ [Debye]			3.43432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22126948	Eh
Dispersion correction	-0.00560077	Eh
Final Single Point Energy	-457.18267839	Eh
CPCM Dielectric	-0.12882047	Eh
Nuclear Repulsion	281.00061987	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF20_orca
O	0.885058	-0.157234	-0.602663
H	0.748713	-1.131233	0.677823
H	1.779160	-0.318653	-0.918617
H	0.266888	0.800518	-1.864248
H	-0.215525	-1.252369	-1.254948
H	-0.002379	2.512598	0.262967
O	-0.853447	0.456822	2.602984
H	-0.404795	1.110642	2.037692
O	0.592380	-1.721493	1.474750
H	-0.074235	-2.342969	1.167976
H	-0.440101	-0.377045	2.320082
H	0.798661	1.186967	0.237453
O	-0.924665	-1.864169	-1.579164
H	-1.700607	-1.594903	-1.080592
O	-0.132730	1.323911	-2.602366
H	-0.838520	0.755969	-2.921015
O	0.641703	2.020957	0.780253

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	0.961926
H2	O9	1.003962
H4	O15	0.989168
H5	O13	0.991108
H6	O17	0.961321
O7	H8	0.973819
O7	H11	0.972740
O9	H10	0.961623
H12	O17	1.007376
O13	H14	0.960814
O15	H16	0.960331

Solvation input


CPCM Dielectric	-0.12882090Eh
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	-457.22127218	Eh
Nuclear Repulsion	281.00061987	Eh
Electronic Energy	-738.22189205	Eh
One Electron Energy	-1200.97730760	Eh
Two Electron Energy	462.75541556	Eh
Potential Energy	-911.70517963	Eh
Kinetic Energy	454.48390745	Eh
Virial Ratio	2.00602302

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39037	-0.13781	-0.52818
y	-0.63709	0.02034	-0.61675
z	-1.23569	0.15596	-1.07973
μ [Debye]			3.43394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22127218	Eh
Dispersion correction	-0.00560077	Eh
Final Single Point Energy	-457.18268109	Eh
CPCM Dielectric	-0.1288209	Eh
Nuclear Repulsion	281.00061987	Eh

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