/6H2O/6Agua-solo/acidity/gas CONF50_orca

Title:	/6H2O/6Agua-solo/acidity/gas CONF50_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498842
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/gas CONF50_orca
O	0.605220	0.436849	-0.960923
H	0.513353	1.563841	0.522029
H	1.166111	0.958473	-1.537203
H	-0.985861	0.662770	-0.905401
H	0.604150	-0.995005	-1.987668
H	1.257666	-0.490304	0.131759
O	-1.238885	-0.581843	1.841363
H	-1.626973	-0.268520	1.007494
O	0.336926	1.992727	1.384602
H	-0.213194	1.330913	1.822043
H	-0.377691	-0.939088	1.571358
H	1.785778	-0.334877	1.563134
O	0.743714	-1.853578	-2.450315
H	1.002900	-2.431529	-1.729120
O	-1.935257	0.837131	-0.629018
H	-1.845718	1.641780	-0.113003
O	1.536157	-1.023277	0.942343

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	0.958535
H2	O9	0.979337
H4	O15	1.004063
H5	O13	0.985225
H6	O17	1.009289
O7	H11	0.970660
O7	H8	0.971659
O9	H10	0.965393
H12	O17	0.959993
O13	H14	0.959858
O15	H16	0.960077

Total SCF energy

	Value	Units
Total Energy	-457.11164247	Eh
Nuclear Repulsion	288.28530496	Eh
Electronic Energy	-745.39694743	Eh
One Electron Energy	-1215.16438799	Eh
Two Electron Energy	469.76744057	Eh
Potential Energy	-911.61058322	Eh
Kinetic Energy	454.49894075	Eh
Virial Ratio	2.00574853

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	1.00214	-0.40586	0.59628
y	0.88257	-0.31948	0.56309
z	0.09297	0.21362	0.30659
μ [Debye]			2.22552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11164247	Eh
Dispersion correction	-0.00607661	Eh
Final Single Point Energy	-457.07109538	Eh
Nuclear Repulsion	288.28530496	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF50_orca
O	0.604782	0.436913	-0.962199
H	0.509295	1.564622	0.520356
H	1.165860	0.959297	-1.537549
H	-0.986625	0.664432	-0.905189
H	0.599505	-1.000058	-1.981951
H	1.258115	-0.489545	0.130945
O	-1.238915	-0.579440	1.841986
H	-1.627159	-0.270155	1.006776
O	0.339337	1.990675	1.385459
H	-0.212114	1.329937	1.822774
H	-0.377865	-0.938145	1.573652
H	1.785260	-0.335244	1.562426
O	0.751705	-1.852276	-2.451720
H	1.003798	-2.433793	-1.733258
O	-1.935639	0.838720	-0.628192
H	-1.845574	1.643651	-0.112645
O	1.534626	-1.023124	0.941811

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	0.958499
H2	O9	0.979188
H4	O15	1.003858
H5	O13	0.984948
H6	O17	1.009291
O7	H11	0.970608
O7	H8	0.971579
O9	H10	0.965359
H12	O17	0.959770
O13	H14	0.958071
O15	H16	0.960112

Total SCF energy

	Value	Units
Total Energy	-457.11166143	Eh
Nuclear Repulsion	288.30001917	Eh
Electronic Energy	-745.41168060	Eh
One Electron Energy	-1215.19350953	Eh
Two Electron Energy	469.78182893	Eh
Potential Energy	-911.61523985	Eh
Kinetic Energy	454.50357842	Eh
Virial Ratio	2.00573831

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.98305	-0.40213	0.58091
y	0.87434	-0.31880	0.55554
z	0.09514	0.21417	0.30932
μ [Debye]			2.18915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11166143	Eh
Dispersion correction	-0.00607634	Eh
Final Single Point Energy	-457.07110004	Eh
Nuclear Repulsion	288.30001917	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF50_orca
O	0.604782	0.436913	-0.962199
H	0.509295	1.564622	0.520356
H	1.165860	0.959297	-1.537549
H	-0.986625	0.664432	-0.905189
H	0.599505	-1.000058	-1.981951
H	1.258115	-0.489545	0.130945
O	-1.238915	-0.579440	1.841986
H	-1.627159	-0.270155	1.006776
O	0.339337	1.990675	1.385459
H	-0.212114	1.329937	1.822774
H	-0.377865	-0.938145	1.573652
H	1.785260	-0.335244	1.562426
O	0.751705	-1.852276	-2.451720
H	1.003798	-2.433793	-1.733258
O	-1.935639	0.838720	-0.628192
H	-1.845574	1.643651	-0.112645
O	1.534626	-1.023124	0.941811

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	0.958499
H2	O9	0.979188
H4	O15	1.003858
H5	O13	0.984948
H6	O17	1.009291
O7	H11	0.970608
O7	H8	0.971579
O9	H10	0.965359
H12	O17	0.959770
O13	H14	0.958071
O15	H16	0.960112

Total SCF energy

	Value	Units
Total Energy	-457.11166852	Eh
Nuclear Repulsion	288.30001917	Eh
Electronic Energy	-745.41168769	Eh
One Electron Energy	-1215.19386199	Eh
Two Electron Energy	469.78217431	Eh
Potential Energy	-911.61570736	Eh
Kinetic Energy	454.50403884	Eh
Virial Ratio	2.00573731

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.98305	-0.40213	0.58092
y	0.87434	-0.31879	0.55555
z	0.09514	0.21421	0.30935
μ [Debye]			2.18920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11166852	Eh
Dispersion correction	-0.00607634	Eh
Final Single Point Energy	-457.07110713	Eh
Nuclear Repulsion	288.30001917	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License