/9H2O/9Agua-solo/water CONF160

Title:	/9H2O/9Agua-solo/water CONF160_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497164
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF160_orca
O	2.456122	-0.116107	0.781082
H	2.606335	0.735928	0.315184
H	3.314716	-0.386794	1.122441
H	-3.315520	-0.867543	-1.260344
H	-2.284795	-0.831465	0.608634
H	1.574780	-0.967323	-0.638471
O	2.525597	2.218393	-0.639350
H	2.370050	1.834376	-1.508130
O	-0.044566	2.525007	0.226588
H	-0.057370	1.893866	0.987730
H	1.630822	2.473402	-0.335983
H	-0.481151	3.328417	0.527060
O	-1.766767	-1.237176	1.351017
H	-2.418573	-1.496083	2.013123
O	-3.003903	-0.127115	-0.727265
H	-2.192999	0.194131	-1.195839
O	1.010075	-1.330788	-1.341779
H	0.496161	-2.036049	-0.896281
O	-0.724234	0.735585	-1.848889
H	-0.506277	1.418925	-1.191792
H	-0.098867	-0.000939	-1.669495
O	-0.447105	-3.239942	0.051887
H	-0.961251	-2.582289	0.568124
H	-1.070412	-3.598827	-0.585832
O	0.109729	0.660145	2.148410
H	0.950939	0.297656	1.816843
H	-0.561345	-0.007726	1.905956

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	H3	0.962799
O1	H2	0.982644
H4	O15	0.964112
H5	O13	0.992012
H6	O17	0.972441
O7	H8	0.962519
O7	H11	0.978613
O9	H10	0.988858
O9	H12	0.962475
O13	H14	0.964504
O15	H16	0.990114
O17	H18	0.979780
O19	H21	0.982718
O19	H20	0.972746
O22	H23	0.981506
O22	H24	0.961247
O25	H26	0.974151
O25	H27	0.977331

Solvation input


CPCM Dielectric	-0.07350995Eh
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	-686.59154105	Eh
Nuclear Repulsion	606.10635628	Eh
Electronic Energy	-1292.69789734	Eh
One Electron Energy	-2154.58473606	Eh
Two Electron Energy	861.88683873	Eh
Potential Energy	-1368.87497839	Eh
Kinetic Energy	682.28343734	Eh
Virial Ratio	2.00631424

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02767	-0.05267	-1.08034
y	-0.64453	0.09473	-0.54980
z	0.48238	0.25803	0.74041
μ [Debye]			3.61045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59154105	Eh
Dispersion correction	-0.01052006	Eh
Final Single Point Energy	-686.52283348	Eh
CPCM Dielectric	-0.07350995	Eh
Nuclear Repulsion	606.10635628	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF160_orca
O	2.454004	-0.117132	0.778569
H	2.604805	0.733902	0.309808
H	3.312655	-0.389379	1.116892
H	-3.312870	-0.871571	-1.259926
H	-2.282517	-0.822030	0.613351
H	1.578202	-0.968720	-0.636642
O	2.526484	2.216673	-0.633944
H	2.374588	1.839230	-1.506872
O	-0.049308	2.522286	0.225857
H	-0.057218	1.893001	0.989457
H	1.629657	2.469888	-0.331057
H	-0.486426	3.325161	0.525472
O	-1.767335	-1.236566	1.353436
H	-2.418665	-1.494661	2.013869
O	-3.003122	-0.130926	-0.728788
H	-2.191605	0.190425	-1.196227
O	1.013554	-1.329663	-1.341841
H	0.494269	-2.030546	-0.896701
O	-0.725404	0.733923	-1.848128
H	-0.501181	1.417797	-1.192742
H	-0.098824	-0.003076	-1.670984
O	-0.446985	-3.235576	0.049475
H	-0.962827	-2.580463	0.566131
H	-1.073942	-3.596186	-0.584288
O	0.110439	0.660175	2.149889
H	0.950879	0.300983	1.813004
H	-0.561213	-0.007237	1.906918

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	H3	0.962217
O1	H2	0.983228
H4	O15	0.962604
H5	O13	0.992461
H6	O17	0.972838
O7	H8	0.963088
O7	H11	0.979876
O9	H10	0.989519
O9	H12	0.962003
O13	H14	0.962816
O15	H16	0.990114
O17	H18	0.979308
O19	H21	0.983438
O19	H20	0.973391
O22	H23	0.980918
O22	H24	0.961650
O25	H26	0.974089
O25	H27	0.977543

Solvation input


CPCM Dielectric	-0.07350416Eh
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	-686.59165181	Eh
Nuclear Repulsion	606.30426936	Eh
Electronic Energy	-1292.89592117	Eh
One Electron Energy	-2154.97329070	Eh
Two Electron Energy	862.07736954	Eh
Potential Energy	-1368.87715389	Eh
Kinetic Energy	682.28550208	Eh
Virial Ratio	2.00631136

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02121	-0.04877	-1.06998
y	-0.63249	0.09788	-0.53461
z	0.47479	0.25785	0.73264
μ [Debye]			3.56524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59165181	Eh
Dispersion correction	-0.01052807	Eh
Final Single Point Energy	-686.52286332	Eh
CPCM Dielectric	-0.07350416	Eh
Nuclear Repulsion	606.30426936	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF160_orca
O	2.449096	-0.121023	0.769052
H	2.599103	0.735011	0.306613
H	3.307447	-0.395538	1.104701
H	-3.309116	-0.874869	-1.258105
H	-2.282579	-0.828106	0.612132
H	1.584836	-0.967744	-0.637724
O	2.528317	2.212868	-0.622926
H	2.381777	1.844200	-1.501186
O	-0.054439	2.517475	0.223243
H	-0.065813	1.886144	0.986078
H	1.629331	2.466808	-0.322737
H	-0.495021	3.318513	0.521381
O	-1.767770	-1.229029	1.360200
H	-2.417513	-1.488952	2.019030
O	-2.998321	-0.134590	-0.729667
H	-2.186459	0.185911	-1.197537
O	1.018620	-1.327580	-1.343374
H	0.498914	-2.026661	-0.897028
O	-0.724795	0.730355	-1.848627
H	-0.501815	1.414681	-1.191936
H	-0.096047	-0.005045	-1.667725
O	-0.449369	-3.227247	0.046823
H	-0.963429	-2.573457	0.565891
H	-1.083866	-3.583282	-0.582873
O	0.114825	0.662495	2.149537
H	0.953526	0.302457	1.809213
H	-0.559519	-0.004005	1.910447

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	H3	0.961658
O1	H2	0.984452
H4	O15	0.961173
H5	O13	0.992660
H6	O17	0.973665
O7	H8	0.963707
O7	H11	0.981211
O9	H10	0.990265
O9	H12	0.961593
O13	H14	0.961136
O15	H16	0.990325
O17	H18	0.978792
O19	H21	0.984308
O19	H20	0.974302
O22	H23	0.980373
O22	H24	0.962218
O25	H26	0.974098
O25	H27	0.977817

Solvation input


CPCM Dielectric	-0.07360963Eh
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	-686.59188849	Eh
Nuclear Repulsion	606.86337527	Eh
Electronic Energy	-1293.45526376	Eh
One Electron Energy	-2156.08956948	Eh
Two Electron Energy	862.63430572	Eh
Potential Energy	-1368.88002777	Eh
Kinetic Energy	682.28813927	Eh
Virial Ratio	2.00630782

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03094	-0.04085	-1.07179
y	-0.63374	0.10409	-0.52965
z	0.47454	0.25813	0.73267
μ [Debye]			3.56401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59188849	Eh
Dispersion correction	-0.01054821	Eh
Final Single Point Energy	-686.52288708	Eh
CPCM Dielectric	-0.07360963	Eh
Nuclear Repulsion	606.86337527	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF160_orca
O	2.446514	-0.121649	0.766003
H	2.597958	0.733782	0.301983
H	3.304968	-0.398491	1.100115
H	-3.305355	-0.879851	-1.257679
H	-2.282823	-0.821212	0.616148
H	1.585945	-0.966229	-0.637073
O	2.527294	2.212888	-0.617583
H	2.383877	1.845769	-1.496753
O	-0.057300	2.513693	0.221839
H	-0.063514	1.885982	0.987813
H	1.627628	2.466967	-0.320721
H	-0.499023	3.315037	0.518117
O	-1.768702	-1.226782	1.362022
H	-2.418490	-1.486644	2.021688
O	-2.996481	-0.137198	-0.730470
H	-2.184591	0.184437	-1.198047
O	1.021686	-1.326732	-1.344401
H	0.500367	-2.025412	-0.898936
O	-0.724143	0.727832	-1.848801
H	-0.502374	1.411501	-1.191021
H	-0.093780	-0.006498	-1.669025
O	-0.451042	-3.224229	0.045492
H	-0.963505	-2.570183	0.566013
H	-1.087028	-3.577251	-0.584293
O	0.115577	0.662561	2.149167
H	0.954590	0.302314	1.809629
H	-0.558427	-0.004566	1.911026

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	H3	0.961881
O1	H2	0.984892
H4	O15	0.961710
H5	O13	0.992540
H6	O17	0.973994
O7	H8	0.963475
O7	H11	0.980858
O9	H10	0.990341
O9	H12	0.961796
O13	H14	0.961723
O15	H16	0.990577
O17	H18	0.978962
O19	H21	0.984336
O19	H20	0.974299
O22	H23	0.980478
O22	H24	0.962150
O25	H26	0.974170
O25	H27	0.977779

Solvation input


CPCM Dielectric	-0.07353888Eh
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	-686.59193447	Eh
Nuclear Repulsion	607.12215473	Eh
Electronic Energy	-1293.71408920	Eh
One Electron Energy	-2156.61259198	Eh
Two Electron Energy	862.89850279	Eh
Potential Energy	-1368.87979063	Eh
Kinetic Energy	682.28785616	Eh
Virial Ratio	2.00630830

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.02412	-0.03853	-1.06265
y	-0.62537	0.10680	-0.51857
z	0.47648	0.25938	0.73586
μ [Debye]			3.53997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59193447	Eh
Dispersion correction	-0.0105569	Eh
Final Single Point Energy	-686.52283375	Eh
CPCM Dielectric	-0.07353888	Eh
Nuclear Repulsion	607.12215473	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF160_orca
O	2.445306	-0.123460	0.762168
H	2.595832	0.734505	0.301989
H	3.303930	-0.400379	1.096605
H	-3.304599	-0.882649	-1.257733
H	-2.282849	-0.817522	0.618723
H	1.588017	-0.965848	-0.638657
O	2.526759	2.213621	-0.614232
H	2.382639	1.848775	-1.493744
O	-0.057458	2.511131	0.221279
H	-0.065705	1.882181	0.986137
H	1.627837	2.467201	-0.316923
H	-0.501159	3.311769	0.517345
O	-1.769317	-1.223829	1.364593
H	-2.420360	-1.483789	2.024389
O	-2.994517	-0.139351	-0.730613
H	-2.181699	0.180530	-1.198251
O	1.023913	-1.326284	-1.346448
H	0.499740	-2.023201	-0.901024
O	-0.722909	0.726120	-1.848508
H	-0.499297	1.409918	-1.191755
H	-0.092108	-0.008322	-1.671543
O	-0.452432	-3.220339	0.045327
H	-0.964191	-2.566273	0.566970
H	-1.088132	-3.574169	-0.583946
O	0.116892	0.662263	2.149810
H	0.954295	0.300981	1.807017
H	-0.558655	-0.003722	1.912923

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	H3	0.962168
O1	H2	0.985153
H4	O15	0.962548
H5	O13	0.992533
H6	O17	0.974215
O7	H8	0.963029
O7	H11	0.980182
O9	H10	0.990280
O9	H12	0.962053
O13	H14	0.962687
O15	H16	0.990799
O17	H18	0.979210
O19	H21	0.984191
O19	H20	0.974118
O22	H23	0.980720
O22	H24	0.961922
O25	H26	0.974308
O25	H27	0.977760

Solvation input


CPCM Dielectric	-0.07356103Eh
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	-686.59202692	Eh
Nuclear Repulsion	607.31450800	Eh
Electronic Energy	-1293.90653492	Eh
One Electron Energy	-2156.99824389	Eh
Two Electron Energy	863.09170897	Eh
Potential Energy	-1368.87846976	Eh
Kinetic Energy	682.28644284	Eh
Virial Ratio	2.00631052

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03125	-0.03732	-1.06857
y	-0.62407	0.10872	-0.51535
z	0.47592	0.26050	0.73642
μ [Debye]			3.54919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59202692	Eh
Dispersion correction	-0.01056412	Eh
Final Single Point Energy	-686.52285276	Eh
CPCM Dielectric	-0.07356103	Eh
Nuclear Repulsion	607.314508	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF160_orca
O	2.445306	-0.123460	0.762168
H	2.595832	0.734505	0.301989
H	3.303930	-0.400379	1.096605
H	-3.304599	-0.882649	-1.257733
H	-2.282849	-0.817522	0.618723
H	1.588017	-0.965848	-0.638657
O	2.526759	2.213621	-0.614232
H	2.382639	1.848775	-1.493744
O	-0.057458	2.511131	0.221279
H	-0.065705	1.882181	0.986137
H	1.627837	2.467201	-0.316923
H	-0.501159	3.311769	0.517345
O	-1.769317	-1.223829	1.364593
H	-2.420360	-1.483789	2.024389
O	-2.994517	-0.139351	-0.730613
H	-2.181699	0.180530	-1.198251
O	1.023913	-1.326284	-1.346448
H	0.499740	-2.023201	-0.901024
O	-0.722909	0.726120	-1.848508
H	-0.499297	1.409918	-1.191755
H	-0.092108	-0.008322	-1.671543
O	-0.452432	-3.220339	0.045327
H	-0.964191	-2.566273	0.566970
H	-1.088132	-3.574169	-0.583946
O	0.116892	0.662263	2.149810
H	0.954295	0.300981	1.807017
H	-0.558655	-0.003722	1.912923

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	H3	0.962168
O1	H2	0.985153
H4	O15	0.962548
H5	O13	0.992533
H6	O17	0.974215
O7	H8	0.963029
O7	H11	0.980182
O9	H10	0.990280
O9	H12	0.962053
O13	H14	0.962687
O15	H16	0.990799
O17	H18	0.979210
O19	H21	0.984191
O19	H20	0.974118
O22	H23	0.980720
O22	H24	0.961922
O25	H26	0.974308
O25	H27	0.977760

Solvation input


CPCM Dielectric	-0.07357609Eh
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	-686.59209030	Eh
Nuclear Repulsion	607.31450800	Eh
Electronic Energy	-1293.90659830	Eh
One Electron Energy	-2156.99784108	Eh
Two Electron Energy	863.09124278	Eh
Potential Energy	-1368.87853643	Eh
Kinetic Energy	682.28644613	Eh
Virial Ratio	2.00631061

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03125	-0.03645	-1.06770
y	-0.62407	0.10924	-0.51483
z	0.47592	0.26077	0.73669
μ [Debye]			3.54737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.5920903	Eh
Dispersion correction	-0.01056412	Eh
Final Single Point Energy	-686.52291614	Eh
CPCM Dielectric	-0.07357609	Eh
Nuclear Repulsion	607.314508	Eh

Report data

This HTML file

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

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