/9H2O/9Agua-solo/water CONF110

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF110_orca
O	1.839593	0.380430	0.714673
H	1.792947	-0.020873	-0.195204
H	2.776911	0.460337	0.917803
H	0.795128	-0.030101	2.155436
H	-2.992308	-0.150312	-0.571316
H	1.225441	-3.575151	-1.690011
O	-0.803575	-2.391043	0.370010
H	-1.296793	-1.584546	0.104297
O	-0.430955	1.328192	-2.222679
H	-0.088603	1.982021	-1.593362
H	-0.019508	-2.048891	0.809199
H	-1.074281	0.824865	-1.688632
O	-2.046936	-0.075643	-0.406279
H	-1.956564	0.545448	0.361531
O	0.177033	-0.087288	2.909772
H	-0.243764	-0.946687	2.814242
O	0.523811	-2.969701	-1.946095
H	-0.001320	-2.843713	-1.124930
O	0.513495	2.730387	0.137685
H	1.081098	1.967394	0.376864
H	1.026571	3.515283	0.352272
O	1.657146	-0.460373	-1.786455
H	0.935344	0.149186	-2.045593
H	1.272806	-1.358576	-1.867336
O	-1.607029	1.614006	1.627365
H	-0.956381	2.170930	1.161863
H	-1.046217	1.029739	2.178451

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.995538
O1	H3	0.962399
H4	O15	0.976900
H5	O13	0.962570
H6	O17	0.961475
O7	H11	0.961622
O7	H8	0.981990
O9	H10	0.969916
O9	H12	0.975916
O13	H14	0.991692
O15	H16	0.961646
O17	H18	0.982826
O19	H20	0.980580
O19	H21	0.961954
O22	H24	0.980320
O22	H23	0.979649
O25	H26	0.974782
O25	H27	0.979578

Solvation input


CPCM Dielectric	-0.08002987Eh
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	-686.59166172	Eh
Nuclear Repulsion	609.39263269	Eh
Electronic Energy	-1295.98429441	Eh
One Electron Energy	-2160.28891811	Eh
Two Electron Energy	864.30462371	Eh
Potential Energy	-1368.86088346	Eh
Kinetic Energy	682.26922174	Eh
Virial Ratio	2.00633539

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.31958	-0.01270	1.30688
y	-0.04293	0.02065	-0.02228
z	1.38137	0.21821	1.59958
μ [Debye]			5.25058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59166172	Eh
Dispersion correction	-0.01076498	Eh
Final Single Point Energy	-686.52320827	Eh
CPCM Dielectric	-0.08002987	Eh
Nuclear Repulsion	609.39263269	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF110_orca
O	1.840557	0.380932	0.715864
H	1.789440	-0.017323	-0.195409
H	2.778662	0.460279	0.915361
H	0.794697	-0.033235	2.153124
H	-2.993727	-0.148870	-0.571852
H	1.228190	-3.572639	-1.680459
O	-0.801644	-2.391138	0.364669
H	-1.292529	-1.580494	0.107933
O	-0.431252	1.327691	-2.222742
H	-0.088268	1.982622	-1.594755
H	-0.020113	-2.054951	0.815432
H	-1.075177	0.826042	-1.687522
O	-2.048149	-0.077037	-0.406163
H	-1.956097	0.550722	0.356218
O	0.179925	-0.085488	2.910171
H	-0.243719	-0.944520	2.819628
O	0.526062	-2.971878	-1.949191
H	-0.010002	-2.842145	-1.136074
O	0.512923	2.730277	0.136531
H	1.079046	1.966751	0.378234
H	1.025817	3.514949	0.352278
O	1.657398	-0.460326	-1.786579
H	0.933064	0.146362	-2.045468
H	1.276516	-1.360312	-1.866191
O	-1.606531	1.612971	1.627940
H	-0.954475	2.170287	1.164850
H	-1.047524	1.025795	2.177754

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.995810
O1	H3	0.962360
H4	O15	0.976624
H5	O13	0.962668
H6	O17	0.962348
O7	H11	0.962808
O7	H8	0.981848
O9	H10	0.970021
O9	H12	0.976090
O13	H14	0.991857
O15	H16	0.962085
O17	H18	0.982525
O19	H20	0.980759
O19	H21	0.961934
O22	H24	0.980502
O22	H23	0.979670
O25	H26	0.974798
O25	H27	0.979571

Solvation input


CPCM Dielectric	-0.08015354Eh
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	-686.59165456	Eh
Nuclear Repulsion	609.30999065	Eh
Electronic Energy	-1295.90164521	Eh
One Electron Energy	-2160.12473616	Eh
Two Electron Energy	864.22309095	Eh
Potential Energy	-1368.85618964	Eh
Kinetic Energy	682.26453508	Eh
Virial Ratio	2.00634229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30283	-0.01260	1.29023
y	-0.03553	0.02089	-0.01464
z	1.40010	0.21901	1.61911
μ [Debye]			5.26247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59165456	Eh
Dispersion correction	-0.0107636	Eh
Final Single Point Energy	-686.52321435	Eh
CPCM Dielectric	-0.08015354	Eh
Nuclear Repulsion	609.30999065	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF110_orca
O	1.840557	0.380932	0.715864
H	1.789440	-0.017323	-0.195409
H	2.778662	0.460279	0.915361
H	0.794697	-0.033235	2.153124
H	-2.993727	-0.148870	-0.571852
H	1.228190	-3.572639	-1.680459
O	-0.801644	-2.391138	0.364669
H	-1.292529	-1.580494	0.107933
O	-0.431252	1.327691	-2.222742
H	-0.088268	1.982622	-1.594755
H	-0.020113	-2.054951	0.815432
H	-1.075177	0.826042	-1.687522
O	-2.048149	-0.077037	-0.406163
H	-1.956097	0.550722	0.356218
O	0.179925	-0.085488	2.910171
H	-0.243719	-0.944520	2.819628
O	0.526062	-2.971878	-1.949191
H	-0.010002	-2.842145	-1.136074
O	0.512923	2.730277	0.136531
H	1.079046	1.966751	0.378234
H	1.025817	3.514949	0.352278
O	1.657398	-0.460326	-1.786579
H	0.933064	0.146362	-2.045468
H	1.276516	-1.360312	-1.866191
O	-1.606531	1.612971	1.627940
H	-0.954475	2.170287	1.164850
H	-1.047524	1.025795	2.177754

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	0.995810
O1	H3	0.962360
H4	O15	0.976624
H5	O13	0.962668
H6	O17	0.962348
O7	H11	0.962808
O7	H8	0.981848
O9	H10	0.970021
O9	H12	0.976090
O13	H14	0.991857
O15	H16	0.962085
O17	H18	0.982525
O19	H20	0.980759
O19	H21	0.961934
O22	H24	0.980502
O22	H23	0.979670
O25	H26	0.974798
O25	H27	0.979571

Solvation input


CPCM Dielectric	-0.08015219Eh
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	-686.59162982	Eh
Nuclear Repulsion	609.30999065	Eh
Electronic Energy	-1295.90162047	Eh
One Electron Energy	-2160.12338117	Eh
Two Electron Energy	864.22176070	Eh
Potential Energy	-1368.85461411	Eh
Kinetic Energy	682.26298429	Eh
Virial Ratio	2.00634454

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.30283	-0.01254	1.29029
y	-0.03553	0.02080	-0.01473
z	1.40010	0.21892	1.61902
μ [Debye]			5.26237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59162982	Eh
Dispersion correction	-0.0107636	Eh
Final Single Point Energy	-686.52318961	Eh
CPCM Dielectric	-0.08015219	Eh
Nuclear Repulsion	609.30999065	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF110_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497126
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results