/9H2O/9Agua-solo/water CONF157

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF157_orca
O	0.978531	-1.373259	-1.639736
H	1.312167	-2.097052	-2.178736
H	0.887477	-1.731544	-0.728587
H	-2.117551	0.200087	-0.542548
H	3.312076	0.889869	-1.377187
H	-1.014876	-2.272613	1.258737
O	1.634969	0.342677	1.765528
H	2.081990	0.556161	0.929108
O	-1.232298	0.359201	-2.090240
H	-0.751831	1.179548	-1.862684
H	0.818795	0.883948	1.740113
H	-0.549929	-0.329461	-2.013633
O	2.461117	0.817875	-0.933663
H	2.039759	0.004209	-1.282335
O	-2.511548	0.212242	0.355487
H	-2.356449	-0.684785	0.716619
O	-1.990198	-2.326955	1.337438
H	-2.259545	-2.876210	0.593408
O	0.269780	2.554621	-1.166689
H	-0.069964	2.461047	-0.259389
H	1.103550	2.049352	-1.152500
O	0.701661	-2.034091	0.981460
H	1.274462	-2.727369	1.324877
H	1.054381	-1.182996	1.350849
O	-0.660460	1.812193	1.416159
H	-1.386006	1.218609	1.090786
H	-1.054846	2.373600	2.091280

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	0.962138
O1	H3	0.983286
H4	O15	0.980739
H5	O13	0.962303
H6	O17	0.980000
O7	H8	0.972112
O7	H11	0.979674
O9	H10	0.977548
O9	H12	0.972498
O13	H14	0.980391
O15	H16	0.979352
O17	H18	0.963229
O19	H21	0.975023
O19	H20	0.973332
O22	H23	0.962637
O22	H24	0.992584
O25	H26	0.992284
O25	H27	0.962552

Solvation input


CPCM Dielectric	-0.07738112Eh
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	-686.59709762	Eh
Nuclear Repulsion	614.73463117	Eh
Electronic Energy	-1301.33172879	Eh
One Electron Energy	-2171.69309502	Eh
Two Electron Energy	870.36136623	Eh
Potential Energy	-1368.85864944	Eh
Kinetic Energy	682.26155182	Eh
Virial Ratio	2.00635467

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.51419	0.47692	2.99111
y	-2.34277	-0.42359	-2.76636
z	-0.29408	0.09833	-0.19575
μ [Debye]			10.36785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59709762	Eh
Dispersion correction	-0.01076302	Eh
Final Single Point Energy	-686.52463781	Eh
CPCM Dielectric	-0.07738112	Eh
Nuclear Repulsion	614.73463117	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF157_orca
O	0.977475	-1.371339	-1.637430
H	1.319032	-2.091943	-2.176067
H	0.883198	-1.731603	-0.727527
H	-2.118968	0.201887	-0.545322
H	3.313875	0.884674	-1.374190
H	-1.015000	-2.270107	1.263610
O	1.635292	0.339890	1.764626
H	2.082272	0.555309	0.928280
O	-1.232515	0.359471	-2.091852
H	-0.751827	1.179251	-1.860565
H	0.819381	0.881843	1.739574
H	-0.551425	-0.330070	-2.012064
O	2.462600	0.816645	-0.931460
H	2.035345	0.008581	-1.285782
O	-2.510418	0.213634	0.354204
H	-2.357539	-0.685529	0.710937
O	-1.990595	-2.322767	1.339621
H	-2.257663	-2.876251	0.599120
O	0.268729	2.555607	-1.166017
H	-0.070133	2.460116	-0.258768
H	1.102171	2.050097	-1.152309
O	0.701209	-2.034719	0.980446
H	1.277569	-2.727091	1.320197
H	1.053285	-1.182129	1.348363
O	-0.660542	1.809504	1.414211
H	-1.385611	1.213179	1.092495
H	-1.053981	2.372788	2.087607

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	0.962321
O1	H3	0.983159
H4	O15	0.981080
H5	O13	0.961929
H6	O17	0.979968
O7	H8	0.972456
O7	H11	0.979822
O9	H10	0.978056
O9	H12	0.972480
O13	H14	0.980336
O15	H16	0.979349
O17	H18	0.962295
O19	H21	0.974861
O19	H20	0.973163
O22	H23	0.962809
O22	H24	0.993091
O25	H26	0.992386
O25	H27	0.962053

Solvation input


CPCM Dielectric	-0.07734963Eh
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	-686.59717336	Eh
Nuclear Repulsion	614.92709256	Eh
Electronic Energy	-1301.52426592	Eh
One Electron Energy	-2172.07234888	Eh
Two Electron Energy	870.54808296	Eh
Potential Energy	-1368.86260894	Eh
Kinetic Energy	682.26543558	Eh
Virial Ratio	2.00634905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.51499	0.47537	2.99035
y	-2.34630	-0.42366	-2.76996
z	-0.29558	0.09912	-0.19646
μ [Debye]			10.37274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59717336	Eh
Dispersion correction	-0.01077103	Eh
Final Single Point Energy	-686.52465434	Eh
CPCM Dielectric	-0.07734963	Eh
Nuclear Repulsion	614.92709256	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF157_orca
O	0.977475	-1.371339	-1.637430
H	1.319032	-2.091943	-2.176067
H	0.883198	-1.731603	-0.727527
H	-2.118968	0.201887	-0.545322
H	3.313875	0.884674	-1.374190
H	-1.015000	-2.270107	1.263610
O	1.635292	0.339890	1.764626
H	2.082272	0.555309	0.928280
O	-1.232515	0.359471	-2.091852
H	-0.751827	1.179251	-1.860565
H	0.819381	0.881843	1.739574
H	-0.551425	-0.330070	-2.012064
O	2.462600	0.816645	-0.931460
H	2.035345	0.008581	-1.285782
O	-2.510418	0.213634	0.354204
H	-2.357539	-0.685529	0.710937
O	-1.990595	-2.322767	1.339621
H	-2.257663	-2.876251	0.599120
O	0.268729	2.555607	-1.166017
H	-0.070133	2.460116	-0.258768
H	1.102171	2.050097	-1.152309
O	0.701209	-2.034719	0.980446
H	1.277569	-2.727091	1.320197
H	1.053285	-1.182129	1.348363
O	-0.660542	1.809504	1.414211
H	-1.385611	1.213179	1.092495
H	-1.053981	2.372788	2.087607

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	0.962321
O1	H3	0.983159
H4	O15	0.981080
H5	O13	0.961929
H6	O17	0.979968
O7	H8	0.972456
O7	H11	0.979822
O9	H10	0.978056
O9	H12	0.972480
O13	H14	0.980336
O15	H16	0.979349
O17	H18	0.962295
O19	H21	0.974861
O19	H20	0.973163
O22	H23	0.962809
O22	H24	0.993091
O25	H26	0.992386
O25	H27	0.962053

Solvation input


CPCM Dielectric	-0.07734162Eh
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	-686.59717488	Eh
Nuclear Repulsion	614.92709256	Eh
Electronic Energy	-1301.52426744	Eh
One Electron Energy	-2172.07174245	Eh
Two Electron Energy	870.54747501	Eh
Potential Energy	-1368.86182942	Eh
Kinetic Energy	682.26465454	Eh
Virial Ratio	2.00635020

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.51499	0.47510	2.99009
y	-2.34630	-0.42367	-2.76997
z	-0.29558	0.09926	-0.19632
μ [Debye]			10.37225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59717488	Eh
Dispersion correction	-0.01077103	Eh
Final Single Point Energy	-686.52465586	Eh
CPCM Dielectric	-0.07734162	Eh
Nuclear Repulsion	614.92709256	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF157_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497158
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