/9H2O/9Agua-solo/water CONF193

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF193_orca
O	-1.870294	-2.306407	-1.372666
H	-1.785590	-2.276799	-0.397455
H	-2.820212	-2.334477	-1.526669
H	-1.188549	1.059377	1.444999
H	1.017392	-0.276908	1.889069
H	0.879206	-1.635412	-1.280837
O	0.498887	1.450115	1.971335
H	0.896324	2.003616	1.251624
O	-1.533841	-1.904318	1.329058
H	-1.789869	-0.947465	1.305882
H	0.617809	1.947017	2.786652
H	-2.098344	-2.313388	1.992900
O	1.155615	-1.236339	1.762177
H	0.248513	-1.591572	1.719384
O	-2.020824	0.724889	1.056790
H	-1.841312	0.717757	0.095239
O	1.731901	-1.418667	-0.876186
H	1.534456	-1.344077	0.090391
O	2.283300	1.038380	-1.844761
H	1.664843	1.138474	-2.575857
H	2.088505	0.140347	-1.478166
O	-1.303577	0.419871	-1.643486
H	-1.484764	-0.541109	-1.639662
H	-0.353005	0.481749	-1.518579
O	1.506941	2.873709	-0.037578
H	1.789122	2.202746	-0.705411
H	0.747221	3.309597	-0.435432

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	0.979330
O1	H3	0.962730
H4	O15	0.977379
H5	O13	0.977607
H6	O17	0.968406
O7	H8	0.991112
O7	H11	0.962183
O9	H10	0.990785
O9	H12	0.962646
O13	H14	0.975118
O15	H16	0.978190
O17	H18	0.989353
O19	H20	0.962813
O19	H21	0.989343
O22	H24	0.960738
O22	H23	0.977919
O25	H27	0.962009
O25	H26	0.987835

Solvation input


CPCM Dielectric	-0.08526624Eh
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	-686.58908930	Eh
Nuclear Repulsion	602.29669205	Eh
Electronic Energy	-1288.88578134	Eh
One Electron Energy	-2145.85444285	Eh
Two Electron Energy	856.96866151	Eh
Potential Energy	-1368.85270209	Eh
Kinetic Energy	682.26361280	Eh
Virial Ratio	2.00633989

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30936	0.00814	-2.30122
y	0.38040	0.03510	0.41550
z	0.27360	0.05221	0.32581
μ [Debye]			6.00123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5890893	Eh
Dispersion correction	-0.01054248	Eh
Final Single Point Energy	-686.52354066	Eh
CPCM Dielectric	-0.08526624	Eh
Nuclear Repulsion	602.29669205	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF193_orca
O	-1.867095	-2.303030	-1.372646
H	-1.784419	-2.276140	-0.397327
H	-2.816007	-2.333311	-1.530394
H	-1.183828	1.059288	1.445670
H	1.017345	-0.276534	1.887142
H	0.879749	-1.630686	-1.269674
O	0.501394	1.450254	1.971757
H	0.894564	2.004888	1.250538
O	-1.535092	-1.904101	1.329779
H	-1.794430	-0.948336	1.302605
H	0.620392	1.947166	2.786977
H	-2.105288	-2.314596	1.987583
O	1.154228	-1.235907	1.760850
H	0.246820	-1.590267	1.717188
O	-2.016913	0.725516	1.058410
H	-1.839412	0.718427	0.096565
O	1.732252	-1.418161	-0.874857
H	1.545823	-1.352474	0.093285
O	2.281072	1.036806	-1.845763
H	1.670462	1.138735	-2.582858
H	2.079344	0.141391	-1.480673
O	-1.307522	0.419084	-1.640521
H	-1.483000	-0.543763	-1.633667
H	-0.355503	0.486560	-1.517378
O	1.504979	2.872526	-0.038708
H	1.786451	2.200874	-0.705609
H	0.743482	3.306512	-0.435516

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	0.979186
O1	H3	0.962411
H4	O15	0.977448
H5	O13	0.977284
H6	O17	0.963228
O7	H8	0.991140
O7	H11	0.962115
O9	H10	0.990697
O9	H12	0.962463
O13	H14	0.975124
O15	H16	0.978112
O17	H18	0.988114
O19	H20	0.962571
O19	H21	0.987802
O22	H24	0.962319
O22	H23	0.978731
O25	H27	0.962122
O25	H26	0.987471

Solvation input


CPCM Dielectric	-0.08519075Eh
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	-686.58918867	Eh
Nuclear Repulsion	602.55129262	Eh
Electronic Energy	-1289.14048129	Eh
One Electron Energy	-2146.36053467	Eh
Two Electron Energy	857.22005338	Eh
Potential Energy	-1368.86461676	Eh
Kinetic Energy	682.27542809	Eh
Virial Ratio	2.00632261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.30736	0.00709	-2.30026
y	0.37602	0.03439	0.41042
z	0.26457	0.04947	0.31404
μ [Debye]			5.99254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58918867	Eh
Dispersion correction	-0.01054854	Eh
Final Single Point Energy	-686.52357107	Eh
CPCM Dielectric	-0.08519075	Eh
Nuclear Repulsion	602.55129262	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF193_orca
O	-1.862044	-2.297713	-1.373512
H	-1.782643	-2.274054	-0.397883
H	-2.809933	-2.331152	-1.536052
H	-1.179690	1.058496	1.446817
H	1.017189	-0.278094	1.888283
H	0.881508	-1.629015	-1.263146
O	0.503471	1.449869	1.972426
H	0.896923	2.002457	1.249646
O	-1.538062	-1.904145	1.329172
H	-1.791914	-0.946804	1.306459
H	0.623266	1.947539	2.787020
H	-2.114018	-2.315852	1.981154
O	1.152940	-1.237635	1.762708
H	0.245249	-1.590968	1.715895
O	-2.013585	0.726412	1.059425
H	-1.836805	0.718835	0.097371
O	1.733449	-1.419557	-0.870564
H	1.546851	-1.345710	0.095973
O	2.277378	1.035922	-1.848192
H	1.671557	1.135764	-2.589339
H	2.078911	0.139762	-1.485290
O	-1.309525	0.419330	-1.636651
H	-1.482945	-0.544721	-1.628896
H	-0.356596	0.488855	-1.516769
O	1.500332	2.870793	-0.040369
H	1.781808	2.199451	-0.707260
H	0.736780	3.302621	-0.435675

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	0.979141
O1	H3	0.962305
H4	O15	0.977616
H5	O13	0.977198
H6	O17	0.961143
O7	H8	0.991246
O7	H11	0.962076
O9	H10	0.990686
O9	H12	0.962449
O13	H14	0.975161
O15	H16	0.978190
O17	H18	0.987150
O19	H20	0.962438
O19	H21	0.987011
O22	H24	0.962953
O22	H23	0.979555
O25	H27	0.962161
O25	H26	0.987255

Solvation input


CPCM Dielectric	-0.08516321Eh
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	-686.58928446	Eh
Nuclear Repulsion	602.79381353	Eh
Electronic Energy	-1289.38309798	Eh
One Electron Energy	-2146.84730742	Eh
Two Electron Energy	857.46420944	Eh
Potential Energy	-1368.87557312	Eh
Kinetic Energy	682.28628866	Eh
Virial Ratio	2.00630673

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29998	0.00702	-2.29296
y	0.37528	0.03438	0.40966
z	0.24923	0.04684	0.29606
μ [Debye]			5.96817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.58928446	Eh
Dispersion correction	-0.01055717	Eh
Final Single Point Energy	-686.52359074	Eh
CPCM Dielectric	-0.08516321	Eh
Nuclear Repulsion	602.79381353	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF193_orca
O	-1.862044	-2.297713	-1.373512
H	-1.782643	-2.274054	-0.397883
H	-2.809933	-2.331152	-1.536052
H	-1.179690	1.058496	1.446817
H	1.017189	-0.278094	1.888283
H	0.881508	-1.629015	-1.263146
O	0.503471	1.449869	1.972426
H	0.896923	2.002457	1.249646
O	-1.538062	-1.904145	1.329172
H	-1.791914	-0.946804	1.306459
H	0.623266	1.947539	2.787020
H	-2.114018	-2.315852	1.981154
O	1.152940	-1.237635	1.762708
H	0.245249	-1.590968	1.715895
O	-2.013585	0.726412	1.059425
H	-1.836805	0.718835	0.097371
O	1.733449	-1.419557	-0.870564
H	1.546851	-1.345710	0.095973
O	2.277378	1.035922	-1.848192
H	1.671557	1.135764	-2.589339
H	2.078911	0.139762	-1.485290
O	-1.309525	0.419330	-1.636651
H	-1.482945	-0.544721	-1.628896
H	-0.356596	0.488855	-1.516769
O	1.500332	2.870793	-0.040369
H	1.781808	2.199451	-0.707260
H	0.736780	3.302621	-0.435675

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	0.979141
O1	H3	0.962305
H4	O15	0.977616
H5	O13	0.977198
H6	O17	0.961143
O7	H8	0.991246
O7	H11	0.962076
O9	H10	0.990686
O9	H12	0.962449
O13	H14	0.975161
O15	H16	0.978190
O17	H18	0.987150
O19	H20	0.962438
O19	H21	0.987011
O22	H24	0.962953
O22	H23	0.979555
O25	H27	0.962161
O25	H26	0.987255

Solvation input


CPCM Dielectric	-0.08516313Eh
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	-686.58924610	Eh
Nuclear Repulsion	602.79381353	Eh
Electronic Energy	-1289.38305963	Eh
One Electron Energy	-2146.84513171	Eh
Two Electron Energy	857.46207209	Eh
Potential Energy	-1368.87309338	Eh
Kinetic Energy	682.28384727	Eh
Virial Ratio	2.00631028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.29998	0.00718	-2.29281
y	0.37528	0.03418	0.40946
z	0.24923	0.04681	0.29604
μ [Debye]			5.96768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5892461	Eh
Dispersion correction	-0.01055717	Eh
Final Single Point Energy	-686.52355239	Eh
CPCM Dielectric	-0.08516313	Eh
Nuclear Repulsion	602.79381353	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/water CONF193_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497190
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 )
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

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