/9H2O/9Agua-solo/water CONF78

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF78_orca
O	2.707982	0.482226	0.429052
H	2.190839	1.093353	-0.147198
H	3.563035	0.900527	0.566909
H	-3.517207	0.527050	1.214965
H	-2.691472	-1.557989	-1.392927
H	2.360630	-1.139338	-0.432267
O	1.051198	1.977146	-1.110120
H	0.728081	1.215333	-1.638884
O	-0.797355	2.024453	1.041843
H	-0.796523	2.805813	1.603513
H	0.376104	2.097132	-0.418877
H	-0.318470	1.323843	1.552549
O	-2.023705	-1.039296	-0.926776
H	-2.515276	-0.312416	-0.467401
O	-3.197723	0.953670	0.413647
H	-2.367235	1.406442	0.686435
O	1.952913	-1.908998	-0.867346
H	1.217043	-2.143582	-0.274864
O	0.238154	-0.299654	-2.434562
H	-0.602633	-0.499901	-1.984019
H	0.878223	-0.893943	-1.995751
O	-0.300759	-2.159272	0.834615
H	-0.647121	-2.967965	1.223214
H	-0.992919	-1.829976	0.220363
O	0.599560	0.079692	2.259767
H	1.427044	0.231133	1.767558
H	0.236723	-0.732206	1.857471

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	0.986396
O1	H3	0.961819
H4	O15	0.962385
H5	O13	0.965532
H6	O17	0.973603
O7	H8	0.982016
O7	H11	0.973635
O9	H12	0.990457
O9	H10	0.962288
O13	H14	0.990466
O15	H16	0.984442
O17	H18	0.973432
O19	H21	0.977457
O19	H20	0.974685
O22	H24	0.982256
O22	H23	0.961749
O25	H27	0.976049
O25	H26	0.974645

Solvation input


CPCM Dielectric	-0.07396766Eh
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	-686.59801618	Eh
Nuclear Repulsion	613.96424902	Eh
Electronic Energy	-1300.56226520	Eh
One Electron Energy	-2170.18665858	Eh
Two Electron Energy	869.62439338	Eh
Potential Energy	-1368.85735713	Eh
Kinetic Energy	682.25934094	Eh
Virial Ratio	2.00635928

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.60784	-0.44136	-2.04920
y	-0.57985	-0.01703	-0.59688
z	2.21454	0.34396	2.55849
μ [Debye]			8.46895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59801618	Eh
Dispersion correction	-0.01075272	Eh
Final Single Point Energy	-686.52550584	Eh
CPCM Dielectric	-0.07396766	Eh
Nuclear Repulsion	613.96424902	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF78_orca
O	2.707877	0.480966	0.429838
H	2.188334	1.093767	-0.143508
H	3.563021	0.899975	0.565634
H	-3.520423	0.530809	1.214473
H	-2.689754	-1.568634	-1.378626
H	2.361983	-1.141010	-0.432562
O	1.052763	1.973723	-1.107124
H	0.728371	1.212712	-1.636748
O	-0.799180	2.023772	1.044368
H	-0.795091	2.804735	1.606989
H	0.375418	2.095505	-0.417731
H	-0.317710	1.322510	1.552487
O	-2.022613	-1.036552	-0.932264
H	-2.514759	-0.312524	-0.469342
O	-3.197517	0.952353	0.411889
H	-2.368150	1.405035	0.686548
O	1.952437	-1.908213	-0.870208
H	1.216864	-2.142952	-0.277327
O	0.240299	-0.298933	-2.436875
H	-0.601802	-0.499675	-1.988899
H	0.878747	-0.893836	-1.996709
O	-0.300979	-2.154367	0.833455
H	-0.648476	-2.962667	1.222080
H	-0.994147	-1.824709	0.219534
O	0.599483	0.081256	2.258393
H	1.427533	0.231490	1.766438
H	0.236601	-0.731258	1.856705

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	0.987003
O1	H3	0.961915
H4	O15	0.962345
H5	O13	0.963030
H6	O17	0.973582
O7	H8	0.982278
O7	H11	0.974110
O9	H12	0.990841
O9	H10	0.962529
O13	H14	0.990314
O15	H16	0.983976
O17	H18	0.973488
O19	H21	0.977380
O19	H20	0.974738
O22	H24	0.982881
O22	H23	0.961838
O25	H27	0.976328
O25	H26	0.974811

Solvation input


CPCM Dielectric	-0.07402291Eh
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	-686.59809113	Eh
Nuclear Repulsion	614.13698221	Eh
Electronic Energy	-1300.73507334	Eh
One Electron Energy	-2170.53259363	Eh
Two Electron Energy	869.79752029	Eh
Potential Energy	-1368.85998459	Eh
Kinetic Energy	682.26189346	Eh
Virial Ratio	2.00635562

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.61360	-0.44228	-2.05588
y	-0.58992	-0.01899	-0.60891
z	2.23613	0.34111	2.57724
μ [Debye]			8.52149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59809113	Eh
Dispersion correction	-0.01075866	Eh
Final Single Point Energy	-686.52551844	Eh
CPCM Dielectric	-0.07402291	Eh
Nuclear Repulsion	614.13698221	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF78_orca
O	2.707877	0.480966	0.429838
H	2.188334	1.093767	-0.143508
H	3.563021	0.899975	0.565634
H	-3.520423	0.530809	1.214473
H	-2.689754	-1.568634	-1.378626
H	2.361983	-1.141010	-0.432562
O	1.052763	1.973723	-1.107124
H	0.728371	1.212712	-1.636748
O	-0.799180	2.023772	1.044368
H	-0.795091	2.804735	1.606989
H	0.375418	2.095505	-0.417731
H	-0.317710	1.322510	1.552487
O	-2.022613	-1.036552	-0.932264
H	-2.514759	-0.312524	-0.469342
O	-3.197517	0.952353	0.411889
H	-2.368150	1.405035	0.686548
O	1.952437	-1.908213	-0.870208
H	1.216864	-2.142952	-0.277327
O	0.240299	-0.298933	-2.436875
H	-0.601802	-0.499675	-1.988899
H	0.878747	-0.893836	-1.996709
O	-0.300979	-2.154367	0.833455
H	-0.648476	-2.962667	1.222080
H	-0.994147	-1.824709	0.219534
O	0.599483	0.081256	2.258393
H	1.427533	0.231490	1.766438
H	0.236601	-0.731258	1.856705

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	0.987003
O1	H3	0.961915
H4	O15	0.962345
H5	O13	0.963030
H6	O17	0.973582
O7	H8	0.982278
O7	H11	0.974110
O9	H12	0.990841
O9	H10	0.962529
O13	H14	0.990314
O15	H16	0.983976
O17	H18	0.973488
O19	H21	0.977380
O19	H20	0.974738
O22	H24	0.982881
O22	H23	0.961838
O25	H27	0.976328
O25	H26	0.974811

Solvation input


CPCM Dielectric	-0.07402301Eh
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	-686.59809195	Eh
Nuclear Repulsion	614.13698221	Eh
Electronic Energy	-1300.73507416	Eh
One Electron Energy	-2170.53281905	Eh
Two Electron Energy	869.79774489	Eh
Potential Energy	-1368.86017414	Eh
Kinetic Energy	682.26208220	Eh
Virial Ratio	2.00635534

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.61360	-0.44238	-2.05598
y	-0.58992	-0.01918	-0.60911
z	2.23613	0.34067	2.57680
μ [Debye]			8.52087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59809195	Eh
Dispersion correction	-0.01075866	Eh
Final Single Point Energy	-686.52551925	Eh
CPCM Dielectric	-0.07402301	Eh
Nuclear Repulsion	614.13698221	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF78_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497287
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