/9H2O/9Agua-solo/water CONF240

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF240_orca
O	1.272248	1.519846	-1.294796
H	1.413953	0.552650	-1.472997
H	1.647516	1.985321	-2.053811
H	-1.769294	0.936479	0.637680
H	-1.860175	-1.164194	0.953301
H	1.385164	-1.448900	-0.763551
O	0.660674	0.399563	2.565630
H	0.870763	-0.430350	2.102271
O	-1.442412	1.408651	-1.147211
H	-0.476388	1.568708	-1.230966
H	1.194611	1.077770	2.100255
H	-1.871737	2.169966	-1.555835
O	-1.697531	-2.048886	0.561221
H	-1.697828	-1.880077	-0.396708
O	-1.888382	0.541003	1.518110
H	-0.993515	0.558554	1.920517
O	1.427198	-1.123332	-1.685093
H	0.513424	-1.227403	-2.003698
O	0.978282	-1.923713	0.947478
H	1.320889	-2.764825	1.265887
H	0.005499	-2.055801	0.833965
O	-1.382548	-1.165587	-2.127193
H	-1.905495	-1.319025	-2.918460
H	-1.516020	-0.224970	-1.892355
O	2.165700	2.261043	1.179398
H	1.898729	2.019868	0.268101
H	1.711980	3.092687	1.350708

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	0.993632
O1	H3	0.966228
H4	O15	0.972492
H5	O13	0.981254
H6	O17	0.978264
O7	H8	0.973445
O7	H11	0.980626
O9	H10	0.982769
O9	H12	0.964829
O13	H14	0.972689
O15	H16	0.981339
O17	H18	0.973305
O19	H20	0.962410
O19	H21	0.988251
O22	H24	0.978634
O22	H23	0.960791
O25	H27	0.962726
O25	H26	0.979745

Solvation input


CPCM Dielectric	-0.07899793Eh
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	-686.59697897	Eh
Nuclear Repulsion	612.99038930	Eh
Electronic Energy	-1299.58736827	Eh
One Electron Energy	-2168.26371596	Eh
Two Electron Energy	868.67634769	Eh
Potential Energy	-1368.84546649	Eh
Kinetic Energy	682.24848753	Eh
Virial Ratio	2.00637376

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26168	0.12433	-0.13734
y	1.42274	0.17807	1.60081
z	-3.23853	-0.62371	-3.86225
μ [Debye]			10.63262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59697897	Eh
Dispersion correction	-0.01067727	Eh
Final Single Point Energy	-686.52464442	Eh
CPCM Dielectric	-0.07899793	Eh
Nuclear Repulsion	612.9903893	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF240_orca
O	1.271026	1.522043	-1.294464
H	1.411233	0.553323	-1.462154
H	1.645910	1.978765	-2.055207
H	-1.770355	0.938710	0.639053
H	-1.859107	-1.161838	0.954275
H	1.385065	-1.451474	-0.767308
O	0.662122	0.397978	2.563948
H	0.870980	-0.431639	2.100355
O	-1.441170	1.407302	-1.146224
H	-0.474771	1.567918	-1.225656
H	1.194726	1.075940	2.098024
H	-1.869516	2.159965	-1.566696
O	-1.694706	-2.047250	0.562650
H	-1.700914	-1.878704	-0.395472
O	-1.888745	0.543333	1.520169
H	-0.992148	0.557377	1.919423
O	1.426830	-1.118743	-1.686258
H	0.513271	-1.224842	-2.005497
O	0.977716	-1.922874	0.944335
H	1.319519	-2.762916	1.265927
H	0.005209	-2.056000	0.829357
O	-1.382380	-1.165850	-2.125039
H	-1.907492	-1.319080	-2.916088
H	-1.511705	-0.223568	-1.893341
O	2.165080	2.262074	1.181429
H	1.897456	2.021636	0.269970
H	1.712179	3.093464	1.352304

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	0.993074
O1	H3	0.963256
H4	O15	0.972987
H5	O13	0.982014
H6	O17	0.978225
O7	H8	0.973039
O7	H11	0.979992
O9	H10	0.982870
O9	H12	0.962693
O13	H14	0.972854
O15	H16	0.981574
O17	H18	0.973530
O19	H20	0.962248
O19	H21	0.988288
O22	H24	0.978930
O22	H23	0.961759
O25	H27	0.962043
O25	H26	0.979893

Solvation input


CPCM Dielectric	-0.07891769Eh
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	-686.59704183	Eh
Nuclear Repulsion	613.21793080	Eh
Electronic Energy	-1299.81497263	Eh
One Electron Energy	-2168.70328344	Eh
Two Electron Energy	868.88831081	Eh
Potential Energy	-1368.85711389	Eh
Kinetic Energy	682.26007206	Eh
Virial Ratio	2.00635677

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26802	0.12382	-0.14420
y	1.39921	0.17760	1.57681
z	-3.24606	-0.62434	-3.87040
μ [Debye]			10.62920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59704183	Eh
Dispersion correction	-0.01068697	Eh
Final Single Point Energy	-686.52465418	Eh
CPCM Dielectric	-0.07891769	Eh
Nuclear Repulsion	613.2179308	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF240_orca
O	1.271026	1.522043	-1.294464
H	1.411233	0.553323	-1.462154
H	1.645910	1.978765	-2.055207
H	-1.770355	0.938710	0.639053
H	-1.859107	-1.161838	0.954275
H	1.385065	-1.451474	-0.767308
O	0.662122	0.397978	2.563948
H	0.870980	-0.431639	2.100355
O	-1.441170	1.407302	-1.146224
H	-0.474771	1.567918	-1.225656
H	1.194726	1.075940	2.098024
H	-1.869516	2.159965	-1.566696
O	-1.694706	-2.047250	0.562650
H	-1.700914	-1.878704	-0.395472
O	-1.888745	0.543333	1.520169
H	-0.992148	0.557377	1.919423
O	1.426830	-1.118743	-1.686258
H	0.513271	-1.224842	-2.005497
O	0.977716	-1.922874	0.944335
H	1.319519	-2.762916	1.265927
H	0.005209	-2.056000	0.829357
O	-1.382380	-1.165850	-2.125039
H	-1.907492	-1.319080	-2.916088
H	-1.511705	-0.223568	-1.893341
O	2.165080	2.262074	1.181429
H	1.897456	2.021636	0.269970
H	1.712179	3.093464	1.352304

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	0.993074
O1	H3	0.963256
H4	O15	0.972987
H5	O13	0.982014
H6	O17	0.978225
O7	H8	0.973039
O7	H11	0.979992
O9	H10	0.982870
O9	H12	0.962693
O13	H14	0.972854
O15	H16	0.981574
O17	H18	0.973530
O19	H20	0.962248
O19	H21	0.988288
O22	H24	0.978930
O22	H23	0.961759
O25	H27	0.962043
O25	H26	0.979893

Solvation input


CPCM Dielectric	-0.07891925Eh
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	-686.59701025	Eh
Nuclear Repulsion	613.21793080	Eh
Electronic Energy	-1299.81494105	Eh
One Electron Energy	-2168.70174303	Eh
Two Electron Energy	868.88680198	Eh
Potential Energy	-1368.85519387	Eh
Kinetic Energy	682.25818362	Eh
Virial Ratio	2.00635951

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26802	0.12393	-0.14409
y	1.39921	0.17801	1.57722
z	-3.24606	-0.62434	-3.87040
μ [Debye]			10.62957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59701025	Eh
Dispersion correction	-0.01068697	Eh
Final Single Point Energy	-686.5246226	Eh
CPCM Dielectric	-0.07891925	Eh
Nuclear Repulsion	613.2179308	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF240_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497216
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