/9H2O/9Agua-solo/water CONF56

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF56_orca
O	1.600406	1.159907	0.993280
H	1.212684	0.307867	1.217431
H	1.808470	1.073539	0.041502
H	-1.456991	1.868838	0.840345
H	-1.077216	0.639586	-1.894174
H	3.272185	-1.688547	-0.458946
O	1.909691	0.830825	-1.722955
H	0.975959	1.087139	-1.939166
O	-2.367369	0.264580	1.274848
H	-3.253511	0.158848	1.634986
H	2.478905	1.461895	-2.175540
H	-1.768053	-0.274676	1.846606
O	-0.652311	1.499211	-2.071811
H	-0.751536	1.977514	-1.222814
O	-0.815006	2.527149	0.525750
H	0.049443	2.131197	0.751063
O	2.541369	-1.774605	-1.081510
H	2.355991	-0.859262	-1.371989
O	-1.732096	-0.912669	-1.093912
H	-2.075736	-0.499897	-0.270020
H	-2.484706	-1.367257	-1.488600
O	-0.630613	-1.290090	2.621716
H	0.058485	-0.726485	2.990777
H	-0.229339	-1.705923	1.821299
O	0.207241	-2.403935	0.306619
H	-0.462346	-1.972199	-0.255689
H	1.061151	-2.160076	-0.102673

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	0.962572
O1	H3	0.978075
H4	O15	0.971848
H5	O13	0.975220
H6	O17	0.963890
O7	H11	0.962854
O7	H8	0.992119
O9	H10	0.962355
O9	H12	0.988374
O13	H14	0.979497
O15	H16	0.977147
O17	H18	0.978057
O19	H20	0.983497
O19	H21	0.963769
O22	H24	0.987221
O22	H23	0.963697
O25	H27	0.977829
O25	H26	0.975158

Solvation input


CPCM Dielectric	-0.08042079Eh
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	-686.59185457	Eh
Nuclear Repulsion	608.35090525	Eh
Electronic Energy	-1294.94275982	Eh
One Electron Energy	-2158.21138542	Eh
Two Electron Energy	863.26862560	Eh
Potential Energy	-1368.84633326	Eh
Kinetic Energy	682.25447869	Eh
Virial Ratio	2.00635742

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34026	-0.09141	-0.43167
y	-0.29020	-0.13237	-0.42257
z	0.38318	-0.04270	0.34048
μ [Debye]			1.76253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59185457	Eh
Dispersion correction	-0.01070942	Eh
Final Single Point Energy	-686.52328848	Eh
CPCM Dielectric	-0.08042079	Eh
Nuclear Repulsion	608.35090525	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF56_orca
O	1.601941	1.161285	0.995822
H	1.210059	0.310334	1.217680
H	1.810199	1.077388	0.042977
H	-1.453817	1.866533	0.839867
H	-1.076776	0.637682	-1.895157
H	3.266216	-1.678762	-0.450554
O	1.908873	0.831010	-1.721577
H	0.975009	1.086128	-1.938694
O	-2.361058	0.265002	1.274960
H	-3.248195	0.160836	1.633038
H	2.477620	1.459016	-2.177691
H	-1.766009	-0.277697	1.847881
O	-0.653286	1.497930	-2.072987
H	-0.749288	1.972307	-1.220860
O	-0.814585	2.527902	0.525783
H	0.050292	2.133457	0.752601
O	2.539643	-1.772913	-1.073844
H	2.350640	-0.860991	-1.369551
O	-1.734563	-0.911994	-1.095425
H	-2.075765	-0.500922	-0.269650
H	-2.487231	-1.365804	-1.487792
O	-0.627480	-1.294110	2.618869
H	0.054394	-0.727473	2.992905
H	-0.218474	-1.695578	1.815623
O	0.203797	-2.406123	0.302061
H	-0.465673	-1.976432	-0.261485
H	1.058661	-2.165530	-0.108375

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	0.962762
O1	H3	0.978940
H4	O15	0.971944
H5	O13	0.975189
H6	O17	0.961906
O7	H11	0.962239
O7	H8	0.992133
O9	H10	0.962332
O9	H12	0.988354
O13	H14	0.979985
O15	H16	0.977264
O17	H18	0.977122
O19	H20	0.983516
O19	H21	0.962499
O22	H24	0.986745
O22	H23	0.962254
O25	H27	0.978333
O25	H26	0.974889

Solvation input


CPCM Dielectric	-0.08063696Eh
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	-686.59191039	Eh
Nuclear Repulsion	608.51288074	Eh
Electronic Energy	-1295.10479113	Eh
One Electron Energy	-2158.51441392	Eh
Two Electron Energy	863.40962279	Eh
Potential Energy	-1368.85855680	Eh
Kinetic Energy	682.26664641	Eh
Virial Ratio	2.00633955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34518	-0.09049	-0.43567
y	-0.28424	-0.13235	-0.41659
z	0.37909	-0.04197	0.33712
μ [Debye]			1.75551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59191039	Eh
Dispersion correction	-0.01071533	Eh
Final Single Point Energy	-686.52330766	Eh
CPCM Dielectric	-0.08063696	Eh
Nuclear Repulsion	608.51288074	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF56_orca
O	1.601941	1.161285	0.995822
H	1.210059	0.310334	1.217680
H	1.810199	1.077388	0.042977
H	-1.453817	1.866533	0.839867
H	-1.076776	0.637682	-1.895157
H	3.266216	-1.678762	-0.450554
O	1.908873	0.831010	-1.721577
H	0.975009	1.086128	-1.938694
O	-2.361058	0.265002	1.274960
H	-3.248195	0.160836	1.633038
H	2.477620	1.459016	-2.177691
H	-1.766009	-0.277697	1.847881
O	-0.653286	1.497930	-2.072987
H	-0.749288	1.972307	-1.220860
O	-0.814585	2.527902	0.525783
H	0.050292	2.133457	0.752601
O	2.539643	-1.772913	-1.073844
H	2.350640	-0.860991	-1.369551
O	-1.734563	-0.911994	-1.095425
H	-2.075765	-0.500922	-0.269650
H	-2.487231	-1.365804	-1.487792
O	-0.627480	-1.294110	2.618869
H	0.054394	-0.727473	2.992905
H	-0.218474	-1.695578	1.815623
O	0.203797	-2.406123	0.302061
H	-0.465673	-1.976432	-0.261485
H	1.058661	-2.165530	-0.108375

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	0.962762
O1	H3	0.978940
H4	O15	0.971944
H5	O13	0.975189
H6	O17	0.961906
O7	H11	0.962239
O7	H8	0.992133
O9	H10	0.962332
O9	H12	0.988354
O13	H14	0.979985
O15	H16	0.977264
O17	H18	0.977122
O19	H20	0.983516
O19	H21	0.962499
O22	H24	0.986745
O22	H23	0.962254
O25	H27	0.978333
O25	H26	0.974889

Solvation input


CPCM Dielectric	-0.08063922Eh
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	-686.59188548	Eh
Nuclear Repulsion	608.51288074	Eh
Electronic Energy	-1295.10476623	Eh
One Electron Energy	-2158.51321999	Eh
Two Electron Energy	863.40845376	Eh
Potential Energy	-1368.85701899	Eh
Kinetic Energy	682.26513350	Eh
Virial Ratio	2.00634175

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34518	-0.09036	-0.43554
y	-0.28424	-0.13234	-0.41657
z	0.37909	-0.04197	0.33712
μ [Debye]			1.75528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59188548	Eh
Dispersion correction	-0.01071533	Eh
Final Single Point Energy	-686.52328275	Eh
CPCM Dielectric	-0.08063922	Eh
Nuclear Repulsion	608.51288074	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF56_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497248
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