/9H2O/9Agua-solo/water CONF12

Title:	/9H2O/9Agua-solo/water CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497136
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 )

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF12_orca
O	0.333023	-2.286501	-1.018386
H	1.124515	-2.053271	-0.494367
H	-0.399204	-2.236086	-0.377950
H	-2.683825	1.092189	-0.314762
H	-2.384328	-2.139677	1.241984
H	2.318367	1.380243	-0.219537
O	-2.080087	2.598097	0.555824
H	-2.188554	2.349967	1.478911
O	0.524297	1.682632	0.029419
H	0.246886	1.165919	-0.756354
H	-1.141185	2.404596	0.367700
H	0.441974	1.048098	0.777939
O	-1.722388	-1.591752	0.808636
H	-2.219551	-0.936489	0.263063
O	-2.851472	0.264864	-0.809526
H	-2.104471	0.220915	-1.431824
O	3.222899	1.018161	-0.306901
H	3.707002	1.401995	0.431499
O	-0.333654	0.099433	-2.079464
H	0.005413	0.219028	-2.971650
H	-0.040724	-0.797043	-1.786743
O	0.318696	-0.191248	2.053236
H	1.089194	-0.698180	1.749311
H	-0.445521	-0.691667	1.707222
O	2.444459	-1.438396	0.583812
H	3.200939	-1.994387	0.798880
H	2.816467	-0.593717	0.242267

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	0.977472
O1	H3	0.974093
H4	O15	0.978450
H5	O13	0.962381
H6	O17	0.978220
O7	H11	0.976919
O7	H8	0.961989
O9	H12	0.984730
O9	H10	0.980504
O13	H14	0.987011
O15	H16	0.973240
O17	H18	0.962766
O19	H20	0.961907
O19	H21	0.987503
O22	H23	0.971091
O22	H24	0.976818
O25	H26	0.963142
O25	H27	0.984137

Solvation input


CPCM Dielectric	-0.06780105Eh
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	-686.59589134	Eh
Nuclear Repulsion	613.11379916	Eh
Electronic Energy	-1299.70969049	Eh
One Electron Energy	-2168.10878489	Eh
Two Electron Energy	868.39909440	Eh
Potential Energy	-1368.84321845	Eh
Kinetic Energy	682.24732711	Eh
Virial Ratio	2.00637388

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.35828	0.19154	1.54983
y	-0.97232	-0.07419	-1.04651
z	0.89253	-0.04367	0.84886
μ [Debye]			5.22010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59589134	Eh
Dispersion correction	-0.01099959	Eh
Final Single Point Energy	-686.52369445	Eh
CPCM Dielectric	-0.06780105	Eh
Nuclear Repulsion	613.11379916	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF12_orca
O	0.329194	-2.285946	-1.018031
H	1.122740	-2.054727	-0.496196
H	-0.400387	-2.234088	-0.374860
H	-2.684716	1.090275	-0.317252
H	-2.385258	-2.136030	1.244926
H	2.318155	1.382111	-0.217221
O	-2.080893	2.595023	0.551427
H	-2.196725	2.351958	1.475255
O	0.522820	1.681494	0.031545
H	0.247527	1.163162	-0.754211
H	-1.138996	2.405331	0.374506
H	0.442310	1.046553	0.779731
O	-1.723090	-1.589518	0.811010
H	-2.219595	-0.935034	0.263819
O	-2.850376	0.262046	-0.810809
H	-2.103512	0.219829	-1.433547
O	3.222110	1.018515	-0.306982
H	3.706787	1.398819	0.432362
O	-0.332361	0.100869	-2.079099
H	0.008157	0.220178	-2.970853
H	-0.036727	-0.794701	-1.784747
O	0.323927	-0.192793	2.053002
H	1.091070	-0.700689	1.741942
H	-0.443571	-0.690911	1.709806
O	2.444690	-1.438440	0.579285
H	3.200119	-1.991026	0.802124
H	2.815767	-0.594552	0.235301

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	0.977491
O1	H3	0.973985
H4	O15	0.978266
H5	O13	0.961990
H6	O17	0.978465
O7	H11	0.976962
O7	H8	0.962266
O9	H12	0.984588
O9	H10	0.980748
O13	H14	0.987059
O15	H16	0.973340
O17	H18	0.962379
O19	H20	0.961984
O19	H21	0.987972
O22	H23	0.971198
O22	H24	0.977220
O25	H26	0.962123
O25	H27	0.983956

Solvation input


CPCM Dielectric	-0.06775167Eh
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	-686.59600272	Eh
Nuclear Repulsion	613.28530112	Eh
Electronic Energy	-1299.88130383	Eh
One Electron Energy	-2168.45708319	Eh
Two Electron Energy	868.57577936	Eh
Potential Energy	-1368.84725933	Eh
Kinetic Energy	682.25125661	Eh
Virial Ratio	2.00636825

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.35766	0.19345	1.55112
y	-0.96224	-0.07391	-1.03616
z	0.90577	-0.04516	0.86061
μ [Debye]			5.22167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59600272	Eh
Dispersion correction	-0.01100528	Eh
Final Single Point Energy	-686.52373453	Eh
CPCM Dielectric	-0.06775167	Eh
Nuclear Repulsion	613.28530112	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF12_orca
O	0.322629	-2.284392	-1.017339
H	1.117796	-2.055753	-0.497083
H	-0.404863	-2.229809	-0.371985
H	-2.682881	1.088141	-0.321969
H	-2.387833	-2.127812	1.250725
H	2.317312	1.383316	-0.216151
O	-2.085227	2.593317	0.547426
H	-2.202027	2.349184	1.470966
O	0.521048	1.680596	0.038539
H	0.246577	1.162602	-0.748263
H	-1.143644	2.400693	0.370878
H	0.442583	1.043299	0.784875
O	-1.724887	-1.584107	0.815312
H	-2.219943	-0.930793	0.264827
O	-2.848047	0.258857	-0.813944
H	-2.100197	0.215863	-1.435716
O	3.221074	1.018921	-0.307547
H	3.704928	1.395706	0.433712
O	-0.325481	0.105166	-2.075867
H	0.016711	0.222728	-2.967343
H	-0.040003	-0.795322	-1.784213
O	0.333782	-0.196925	2.052197
H	1.098119	-0.704153	1.731718
H	-0.436350	-0.693857	1.712313
O	2.444606	-1.437964	0.570885
H	3.197972	-1.986997	0.805080
H	2.815409	-0.592814	0.230207

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	0.977360
O1	H3	0.974015
H4	O15	0.978280
H5	O13	0.961612
H6	O17	0.978735
O7	H11	0.977165
O7	H8	0.962377
O9	H12	0.984541
O9	H10	0.981178
O13	H14	0.987387
O15	H16	0.973513
O17	H18	0.962053
O19	H20	0.962105
O19	H21	0.988655
O22	H23	0.971699
O22	H24	0.977530
O25	H26	0.961168
O25	H27	0.983786

Solvation input


CPCM Dielectric	-0.06782558Eh
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	-686.59615684	Eh
Nuclear Repulsion	613.57819560	Eh
Electronic Energy	-1300.17435244	Eh
One Electron Energy	-2169.03052853	Eh
Two Electron Energy	868.85617609	Eh
Potential Energy	-1368.84869424	Eh
Kinetic Energy	682.25253740	Eh
Virial Ratio	2.00636659

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.34899	0.19731	1.54630
y	-0.96780	-0.07519	-1.04299
z	0.90998	-0.04675	0.86323
μ [Debye]			5.22402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59615684	Eh
Dispersion correction	-0.01101856	Eh
Final Single Point Energy	-686.52375503	Eh
CPCM Dielectric	-0.06782558	Eh
Nuclear Repulsion	613.5781956	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF12_orca
O	0.312788	-2.283046	-1.016756
H	1.109791	-2.057654	-0.498042
H	-0.413205	-2.225909	-0.369611
H	-2.682880	1.084509	-0.327930
H	-2.390864	-2.118263	1.258423
H	2.315598	1.384035	-0.214026
O	-2.090662	2.588529	0.540331
H	-2.212064	2.347633	1.464095
O	0.518620	1.680950	0.045345
H	0.246243	1.161830	-0.741818
H	-1.147843	2.395503	0.369304
H	0.445046	1.041988	0.791487
O	-1.726428	-1.577089	0.821855
H	-2.219578	-0.924898	0.267449
O	-2.845753	0.253644	-0.818524
H	-2.097400	0.211948	-1.439762
O	3.218981	1.019577	-0.308351
H	3.703410	1.392655	0.434719
O	-0.320294	0.108339	-2.072194
H	0.026517	0.226549	-2.961864
H	-0.030894	-0.790221	-1.777731
O	0.346449	-0.202716	2.050408
H	1.108379	-0.710350	1.722857
H	-0.426214	-0.696991	1.712991
O	2.442792	-1.437370	0.562116
H	3.195331	-1.983907	0.805765
H	2.813295	-0.591621	0.221683

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	0.977282
O1	H3	0.974232
H4	O15	0.978543
H5	O13	0.961736
H6	O17	0.978687
O7	H11	0.977454
O7	H8	0.962346
O9	H12	0.985096
O9	H10	0.981479
O13	H14	0.987885
O15	H16	0.973503
O17	H18	0.962295
O19	H20	0.962166
O19	H21	0.988874
O22	H23	0.972378
O22	H24	0.977326
O25	H26	0.961448
O25	H27	0.984103

Solvation input


CPCM Dielectric	-0.06792328Eh
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	-686.59636258	Eh
Nuclear Repulsion	613.96408325	Eh
Electronic Energy	-1300.56044583	Eh
One Electron Energy	-2169.79906239	Eh
Two Electron Energy	869.23861656	Eh
Potential Energy	-1368.84654593	Eh
Kinetic Energy	682.25018335	Eh
Virial Ratio	2.00637036

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.35648	0.20279	1.55927
y	-0.96121	-0.07612	-1.03733
z	0.92353	-0.04873	0.87479
μ [Debye]			5.25399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59636258	Eh
Dispersion correction	-0.01103505	Eh
Final Single Point Energy	-686.52377104	Eh
CPCM Dielectric	-0.06792328	Eh
Nuclear Repulsion	613.96408325	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF12_orca
O	0.312788	-2.283046	-1.016756
H	1.109791	-2.057654	-0.498042
H	-0.413205	-2.225909	-0.369611
H	-2.682880	1.084509	-0.327930
H	-2.390864	-2.118263	1.258423
H	2.315598	1.384035	-0.214026
O	-2.090662	2.588529	0.540331
H	-2.212064	2.347633	1.464095
O	0.518620	1.680950	0.045345
H	0.246243	1.161830	-0.741818
H	-1.147843	2.395503	0.369304
H	0.445046	1.041988	0.791487
O	-1.726428	-1.577089	0.821855
H	-2.219578	-0.924898	0.267449
O	-2.845753	0.253644	-0.818524
H	-2.097400	0.211948	-1.439762
O	3.218981	1.019577	-0.308351
H	3.703410	1.392655	0.434719
O	-0.320294	0.108339	-2.072194
H	0.026517	0.226549	-2.961864
H	-0.030894	-0.790221	-1.777731
O	0.346449	-0.202716	2.050408
H	1.108379	-0.710350	1.722857
H	-0.426214	-0.696991	1.712991
O	2.442792	-1.437370	0.562116
H	3.195331	-1.983907	0.805765
H	2.813295	-0.591621	0.221683

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	0.977282
O1	H3	0.974232
H4	O15	0.978543
H5	O13	0.961736
H6	O17	0.978687
O7	H11	0.977454
O7	H8	0.962346
O9	H12	0.985096
O9	H10	0.981479
O13	H14	0.987885
O15	H16	0.973503
O17	H18	0.962295
O19	H20	0.962166
O19	H21	0.988874
O22	H23	0.972378
O22	H24	0.977326
O25	H26	0.961448
O25	H27	0.984103

Solvation input


CPCM Dielectric	-0.06792384Eh
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	-686.59637647	Eh
Nuclear Repulsion	613.96408325	Eh
Electronic Energy	-1300.56045972	Eh
One Electron Energy	-2169.80012644	Eh
Two Electron Energy	869.23966672	Eh
Potential Energy	-1368.84766162	Eh
Kinetic Energy	682.25128515	Eh
Virial Ratio	2.00636876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.35648	0.20295	1.55944
y	-0.96121	-0.07627	-1.03748
z	0.92353	-0.04889	0.87463
μ [Debye]			5.25433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59637647	Eh
Dispersion correction	-0.01103505	Eh
Final Single Point Energy	-686.52378493	Eh
CPCM Dielectric	-0.06792384	Eh
Nuclear Repulsion	613.96408325	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