/6H2O/6Agua-solo/acidity/water CONF9_orca

Title:	/6H2O/6Agua-solo/acidity/water CONF9_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498940
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 CONF9_orca
O	-0.512300	-0.100288	-1.189472
H	1.003321	0.330015	-0.915623
H	-0.899530	-0.089641	-2.069542
H	-0.803521	1.505357	-0.654444
H	0.079237	-1.688027	-1.123841
H	-0.198926	0.066913	1.810179
O	-1.672965	-0.832024	0.994216
H	-1.357764	-1.735478	1.099291
O	1.908760	0.601534	-0.582366
H	1.892765	1.561791	-0.617493
H	-1.321939	-0.559843	0.091310
H	1.148074	0.533503	1.267046
O	0.454782	-2.602804	-1.049835
H	1.302097	-2.464516	-0.618490
O	-0.908281	2.402246	-0.250956
H	-0.546267	2.281784	0.630928
O	0.617784	0.523473	2.076852

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	0.961553
H2	O9	1.002299
H4	O15	0.989033
H5	O13	0.991629
H6	O17	0.972922
O7	H8	0.962612
O7	H11	1.006251
O9	H10	0.961032
H12	O17	0.968036
O13	H14	0.960794
O15	H16	0.960877

Solvation input


CPCM Dielectric	-0.12460366Eh
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	-457.22174429	Eh
Nuclear Repulsion	290.54654073	Eh
Electronic Energy	-747.76828503	Eh
One Electron Energy	-1220.07868650	Eh
Two Electron Energy	472.31040147	Eh
Potential Energy	-911.68667231	Eh
Kinetic Energy	454.46492802	Eh
Virial Ratio	2.00606607

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.42286	0.13452	0.55738
y	-0.20478	-0.03003	-0.23481
z	-0.92238	0.30744	-0.61494
μ [Debye]			2.19238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22174429	Eh
Dispersion correction	-0.00612273	Eh
Final Single Point Energy	-457.18287012	Eh
CPCM Dielectric	-0.12460366	Eh
Nuclear Repulsion	290.54654073	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF9_orca
O	-0.510899	-0.102443	-1.188536
H	1.003471	0.331505	-0.915392
H	-0.898281	-0.090830	-2.068165
H	-0.803032	1.503288	-0.653789
H	0.084673	-1.686719	-1.131202
H	-0.198774	0.068337	1.808074
O	-1.672309	-0.831107	0.995888
H	-1.356880	-1.734018	1.097402
O	1.909026	0.601549	-0.579992
H	1.893125	1.562124	-0.615920
H	-1.320981	-0.555242	0.094573
H	1.145371	0.543296	1.264594
O	0.452098	-2.603411	-1.052778
H	1.297265	-2.471741	-0.615895
O	-0.915092	2.398770	-0.249948
H	-0.543796	2.282242	0.629204
O	0.620346	0.518398	2.079641

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	0.961222
H2	O9	1.002720
H4	O15	0.988703
H5	O13	0.990695
H6	O17	0.973273
O7	H8	0.961795
O7	H11	1.005933
O9	H10	0.961378
H12	O17	0.969831
O13	H14	0.960474
O15	H16	0.961430

Solvation input


CPCM Dielectric	-0.12482154Eh
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	-457.22177625	Eh
Nuclear Repulsion	290.54533383	Eh
Electronic Energy	-747.76711008	Eh
One Electron Energy	-1220.06881554	Eh
Two Electron Energy	472.30170546	Eh
Potential Energy	-911.68683991	Eh
Kinetic Energy	454.46506367	Eh
Virial Ratio	2.00606584

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.43383	0.13377	0.56761
y	-0.18006	-0.02873	-0.20879
z	-0.93627	0.30506	-0.63121
μ [Debye]			2.22200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22177625	Eh
Dispersion correction	-0.00612325	Eh
Final Single Point Energy	-457.18288857	Eh
CPCM Dielectric	-0.12482154	Eh
Nuclear Repulsion	290.54533383	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/water CONF9_orca
O	-0.510899	-0.102443	-1.188536
H	1.003471	0.331505	-0.915392
H	-0.898281	-0.090830	-2.068165
H	-0.803032	1.503288	-0.653789
H	0.084673	-1.686719	-1.131202
H	-0.198774	0.068337	1.808074
O	-1.672309	-0.831107	0.995888
H	-1.356880	-1.734018	1.097402
O	1.909026	0.601549	-0.579992
H	1.893125	1.562124	-0.615920
H	-1.320981	-0.555242	0.094573
H	1.145371	0.543296	1.264594
O	0.452098	-2.603411	-1.052778
H	1.297265	-2.471741	-0.615895
O	-0.915092	2.398770	-0.249948
H	-0.543796	2.282242	0.629204
O	0.620346	0.518398	2.079641

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	0.961222
H2	O9	1.002720
H4	O15	0.988703
H5	O13	0.990695
H6	O17	0.973273
O7	H8	0.961795
O7	H11	1.005933
O9	H10	0.961378
H12	O17	0.969831
O13	H14	0.960474
O15	H16	0.961430

Solvation input


CPCM Dielectric	-0.12482225Eh
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	-457.22178804	Eh
Nuclear Repulsion	290.54533383	Eh
Electronic Energy	-747.76712187	Eh
One Electron Energy	-1220.06939696	Eh
Two Electron Energy	472.30227509	Eh
Potential Energy	-911.68765686	Eh
Kinetic Energy	454.46586882	Eh
Virial Ratio	2.00606408

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.43383	0.13354	0.56738
y	-0.18006	-0.02889	-0.20895
z	-0.93627	0.30497	-0.63131
μ [Debye]			2.22189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.22178804	Eh
Dispersion correction	-0.00612325	Eh
Final Single Point Energy	-457.18290036	Eh
CPCM Dielectric	-0.12482225	Eh
Nuclear Repulsion	290.54533383	Eh

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