/9H2O/9Agua-solo/water CONF108

Title:	/9H2O/9Agua-solo/water CONF108_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497124
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 CONF108_orca
O	2.321178	-0.305118	0.761230
H	2.541142	0.554782	0.333386
H	3.159098	-0.668847	1.063821
H	-3.428114	-0.491705	-0.881949
H	-2.136761	-0.860629	1.065651
H	1.535876	-1.019405	-0.757914
O	2.601257	2.077537	-0.518009
H	2.497429	1.774848	-1.425886
O	0.006220	2.485910	0.265552
H	0.005730	1.906004	1.072820
H	1.701796	2.368473	-0.259305
H	-0.412950	3.313645	0.518517
O	-1.826525	-1.000645	1.986711
H	-2.567478	-0.733837	2.543947
O	-2.534630	-0.735447	-0.624201
H	-1.923088	-0.100889	-1.085710
O	1.082527	-1.252192	-1.588559
H	0.412712	-1.917796	-1.336661
O	-0.736823	0.809740	-1.805216
H	-0.506778	1.451517	-1.105024
H	-0.021950	0.135430	-1.777906
O	-0.988009	-3.012462	-0.889499
H	-0.811936	-3.194473	0.037106
H	-1.657108	-2.300152	-0.869395
O	0.200147	0.793127	2.300452
H	0.972928	0.334176	1.926497
H	-0.539551	0.152587	2.200770

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	0.985324
O1	H3	0.962273
H4	O15	0.961331
H5	O13	0.981938
H6	O17	0.974518
O7	H8	0.962622
O7	H11	0.980103
O9	H10	0.993968
O9	H12	0.961686
O13	H14	0.964733
O15	H16	0.994806
O17	H18	0.977309
O19	H21	0.983099
O19	H20	0.977275
O22	H23	0.960587
O22	H24	0.977488
O25	H26	0.973483
O25	H27	0.983555

Solvation input


CPCM Dielectric	-0.07189855Eh
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	-686.59088043	Eh
Nuclear Repulsion	606.14111584	Eh
Electronic Energy	-1292.73199628	Eh
One Electron Energy	-2154.54800626	Eh
Two Electron Energy	861.81600999	Eh
Potential Energy	-1368.86994836	Eh
Kinetic Energy	682.27906793	Eh
Virial Ratio	2.00631972

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.19002	-0.08917	-1.27919
y	0.81807	0.12993	0.94799
z	1.23676	0.14724	1.38399
μ [Debye]			5.36220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59088043	Eh
Dispersion correction	-0.01049195	Eh
Final Single Point Energy	-686.52145326	Eh
CPCM Dielectric	-0.07189855	Eh
Nuclear Repulsion	606.14111584	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF108_orca
O	2.319959	-0.306807	0.760152
H	2.539210	0.553945	0.333901
H	3.158090	-0.668815	1.063918
H	-3.429211	-0.500344	-0.888210
H	-2.139122	-0.865789	1.069488
H	1.533451	-1.020969	-0.759870
O	2.602941	2.077072	-0.516626
H	2.497675	1.779253	-1.426196
O	0.007827	2.486297	0.265843
H	0.007589	1.907346	1.073323
H	1.704432	2.369122	-0.256739
H	-0.411487	3.314571	0.518097
O	-1.829130	-0.997716	1.991216
H	-2.568573	-0.725646	2.543230
O	-2.534121	-0.732232	-0.622207
H	-1.925061	-0.097813	-1.086798
O	1.082447	-1.252633	-1.591903
H	0.414904	-1.921304	-1.341587
O	-0.738313	0.811515	-1.805620
H	-0.508115	1.451506	-1.104153
H	-0.024431	0.136437	-1.777597
O	-0.987593	-3.014140	-0.890416
H	-0.807507	-3.195535	0.037021
H	-1.652961	-2.299818	-0.865275
O	0.200771	0.791832	2.300542
H	0.972877	0.332071	1.925925
H	-0.540214	0.152786	2.201820

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	0.985218
O1	H3	0.962178
H4	O15	0.962141
H5	O13	0.981368
H6	O17	0.974347
O7	H8	0.962858
O7	H11	0.979874
O9	H10	0.993584
O9	H12	0.962026
O13	H14	0.962038
O15	H16	0.994629
O17	H18	0.977442
O19	H21	0.982926
O19	H20	0.977055
O22	H23	0.962016
O22	H24	0.976526
O25	H26	0.973584
O25	H27	0.983455

Solvation input


CPCM Dielectric	-0.07185452Eh
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	-686.59086587	Eh
Nuclear Repulsion	605.97633826	Eh
Electronic Energy	-1292.56720413	Eh
One Electron Energy	-2154.21822401	Eh
Two Electron Energy	861.65101988	Eh
Potential Energy	-1368.87467435	Eh
Kinetic Energy	682.28380847	Eh
Virial Ratio	2.00631271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18864	-0.08798	-1.27662
y	0.81124	0.13008	0.94132
z	1.23051	0.14560	1.37611
μ [Debye]			5.33747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59086587	Eh
Dispersion correction	-0.01048457	Eh
Final Single Point Energy	-686.52151042	Eh
CPCM Dielectric	-0.07185452	Eh
Nuclear Repulsion	605.97633826	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF108_orca
O	2.316437	-0.308148	0.758985
H	2.537821	0.550734	0.330255
H	3.153972	-0.670221	1.064234
H	-3.431086	-0.512073	-0.894791
H	-2.138744	-0.859190	1.074946
H	1.534803	-1.022193	-0.767929
O	2.606053	2.078615	-0.513198
H	2.501135	1.783075	-1.423711
O	0.010270	2.487267	0.266874
H	0.007316	1.907176	1.072949
H	1.707423	2.370678	-0.254578
H	-0.409333	3.315610	0.519071
O	-1.834707	-0.995958	1.997112
H	-2.572507	-0.714128	2.544144
O	-2.535169	-0.733010	-0.620983
H	-1.927827	-0.095576	-1.083503
O	1.082948	-1.253792	-1.599349
H	0.416587	-1.922364	-1.345909
O	-0.742345	0.812957	-1.805038
H	-0.508160	1.452839	-1.104915
H	-0.027987	0.138662	-1.780186
O	-0.982632	-3.017966	-0.889831
H	-0.803601	-3.195619	0.039379
H	-1.646740	-2.303336	-0.865085
O	0.200607	0.789328	2.301736
H	0.972544	0.330370	1.925617
H	-0.540731	0.150460	2.204993

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	0.985139
O1	H3	0.962153
H4	O15	0.962523
H5	O13	0.980578
H6	O17	0.974202
O7	H8	0.963009
O7	H11	0.979653
O9	H10	0.993112
O9	H12	0.962197
O13	H14	0.960740
O15	H16	0.994541
O17	H18	0.977373
O19	H21	0.982649
O19	H20	0.976967
O22	H23	0.962831
O22	H24	0.975883
O25	H26	0.973650
O25	H27	0.983409

Solvation input


CPCM Dielectric	-0.07192986Eh
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	-686.59075808	Eh
Nuclear Repulsion	605.61024766	Eh
Electronic Energy	-1292.20100573	Eh
One Electron Energy	-2153.47459798	Eh
Two Electron Energy	861.27359225	Eh
Potential Energy	-1368.87533846	Eh
Kinetic Energy	682.28458038	Eh
Virial Ratio	2.00631141

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18032	-0.08752	-1.26784
y	0.82097	0.13048	0.95145
z	1.21722	0.14392	1.36113
μ [Debye]			5.31069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59075808	Eh
Dispersion correction	-0.01047158	Eh
Final Single Point Energy	-686.52153368	Eh
CPCM Dielectric	-0.07192986	Eh
Nuclear Repulsion	605.61024766	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF108_orca
O	2.314155	-0.310273	0.756837
H	2.535652	0.550762	0.332566
H	3.151396	-0.671620	1.063799
H	-3.431678	-0.519912	-0.898759
H	-2.142923	-0.860569	1.079552
H	1.534480	-1.023380	-0.773630
O	2.608697	2.078955	-0.511421
H	2.502724	1.785046	-1.422328
O	0.012119	2.488017	0.267581
H	0.009745	1.908710	1.073871
H	1.710462	2.371697	-0.252182
H	-0.407354	3.316505	0.519394
O	-1.838872	-0.991188	2.002315
H	-2.576675	-0.704415	2.547199
O	-2.535680	-0.733505	-0.619796
H	-1.929492	-0.097498	-1.085610
O	1.084029	-1.253975	-1.605934
H	0.418349	-1.923447	-1.353144
O	-0.744662	0.814645	-1.804882
H	-0.510229	1.453345	-1.103803
H	-0.030081	0.140930	-1.781311
O	-0.978614	-3.019722	-0.889342
H	-0.798150	-3.196496	0.039750
H	-1.643035	-2.305569	-0.862746
O	0.201925	0.787881	2.302737
H	0.971846	0.327420	1.924252
H	-0.541791	0.151867	2.206369

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	0.985113
O1	H3	0.962169
H4	O15	0.962421
H5	O13	0.980306
H6	O17	0.974069
O7	H8	0.962998
O7	H11	0.979658
O9	H10	0.992827
O9	H12	0.962164
O13	H14	0.960984
O15	H16	0.994460
O17	H18	0.977356
O19	H21	0.982382
O19	H20	0.976938
O22	H23	0.962823
O22	H24	0.975796
O25	H26	0.973680
O25	H27	0.983318

Solvation input


CPCM Dielectric	-0.07194220Eh
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	-686.59068916	Eh
Nuclear Repulsion	605.32996376	Eh
Electronic Energy	-1291.92065293	Eh
One Electron Energy	-2152.91385623	Eh
Two Electron Energy	860.99320330	Eh
Potential Energy	-1368.87446524	Eh
Kinetic Energy	682.28377608	Eh
Virial Ratio	2.00631250

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18441	-0.08775	-1.27215
y	0.81713	0.13012	0.94725
z	1.21279	0.14333	1.35612
μ [Debye]			5.30422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59068916	Eh
Dispersion correction	-0.01046018	Eh
Final Single Point Energy	-686.52155515	Eh
CPCM Dielectric	-0.0719422	Eh
Nuclear Repulsion	605.32996376	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF108_orca
O	2.312670	-0.310719	0.757604
H	2.535343	0.548178	0.329746
H	3.149795	-0.673414	1.063331
H	-3.430590	-0.520183	-0.897103
H	-2.147055	-0.860234	1.080915
H	1.535059	-1.022147	-0.776632
O	2.609750	2.078552	-0.510434
H	2.504252	1.785776	-1.421658
O	0.012576	2.488399	0.267197
H	0.009376	1.908631	1.073192
H	1.711564	2.371646	-0.250978
H	-0.406325	3.316832	0.519569
O	-1.841942	-0.988087	2.004021
H	-2.580728	-0.702512	2.550021
O	-2.535365	-0.736829	-0.620729
H	-1.929297	-0.099070	-1.084013
O	1.084909	-1.253314	-1.608924
H	0.419923	-1.923629	-1.356438
O	-0.745588	0.815095	-1.805132
H	-0.510939	1.453992	-1.104226
H	-0.031394	0.141155	-1.782071
O	-0.976443	-3.019777	-0.888937
H	-0.794549	-3.196975	0.039177
H	-1.641400	-2.305595	-0.862451
O	0.201280	0.788792	2.302654
H	0.972316	0.328812	1.925847
H	-0.540843	0.150836	2.207760

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	0.985063
O1	H3	0.962182
H4	O15	0.961637
H5	O13	0.980594
H6	O17	0.974055
O7	H8	0.962900
O7	H11	0.979775
O9	H10	0.992859
O9	H12	0.962014
O13	H14	0.962016
O15	H16	0.994327
O17	H18	0.977383
O19	H21	0.982242
O19	H20	0.976995
O22	H23	0.962227
O22	H24	0.976179
O25	H26	0.973685
O25	H27	0.983229

Solvation input


CPCM Dielectric	-0.07192354Eh
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	-686.59067251	Eh
Nuclear Repulsion	605.22909615	Eh
Electronic Energy	-1291.81976866	Eh
One Electron Energy	-2152.71541359	Eh
Two Electron Energy	860.89564493	Eh
Potential Energy	-1368.87422492	Eh
Kinetic Energy	682.28355241	Eh
Virial Ratio	2.00631280

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18128	-0.08876	-1.27003
y	0.81395	0.13013	0.94407
z	1.21471	0.14385	1.35856
μ [Debye]			5.30131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59067251	Eh
Dispersion correction	-0.01045528	Eh
Final Single Point Energy	-686.52156111	Eh
CPCM Dielectric	-0.07192354	Eh
Nuclear Repulsion	605.22909615	Eh

JOB |

Atomic coordinates [Å]

27
/9H2O/9Agua-solo/water CONF108_orca
O	2.312670	-0.310719	0.757604
H	2.535343	0.548178	0.329746
H	3.149795	-0.673414	1.063331
H	-3.430590	-0.520183	-0.897103
H	-2.147055	-0.860234	1.080915
H	1.535059	-1.022147	-0.776632
O	2.609750	2.078552	-0.510434
H	2.504252	1.785776	-1.421658
O	0.012576	2.488399	0.267197
H	0.009376	1.908631	1.073192
H	1.711564	2.371646	-0.250978
H	-0.406325	3.316832	0.519569
O	-1.841942	-0.988087	2.004021
H	-2.580728	-0.702512	2.550021
O	-2.535365	-0.736829	-0.620729
H	-1.929297	-0.099070	-1.084013
O	1.084909	-1.253314	-1.608924
H	0.419923	-1.923629	-1.356438
O	-0.745588	0.815095	-1.805132
H	-0.510939	1.453992	-1.104226
H	-0.031394	0.141155	-1.782071
O	-0.976443	-3.019777	-0.888937
H	-0.794549	-3.196975	0.039177
H	-1.641400	-2.305595	-0.862451
O	0.201280	0.788792	2.302654
H	0.972316	0.328812	1.925847
H	-0.540843	0.150836	2.207760

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	0.985063
O1	H3	0.962182
H4	O15	0.961637
H5	O13	0.980594
H6	O17	0.974055
O7	H8	0.962900
O7	H11	0.979775
O9	H10	0.992859
O9	H12	0.962014
O13	H14	0.962016
O15	H16	0.994327
O17	H18	0.977383
O19	H21	0.982242
O19	H20	0.976995
O22	H23	0.962227
O22	H24	0.976179
O25	H26	0.973685
O25	H27	0.983229

Solvation input


CPCM Dielectric	-0.07192829Eh
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	-686.59067358	Eh
Nuclear Repulsion	605.22909615	Eh
Electronic Energy	-1291.81976972	Eh
One Electron Energy	-2152.71549383	Eh
Two Electron Energy	860.89572410	Eh
Potential Energy	-1368.87434982	Eh
Kinetic Energy	682.28367624	Eh
Virial Ratio	2.00631262

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.18128	-0.08904	-1.27032
y	0.81395	0.13033	0.94428
z	1.21471	0.14385	1.35856
μ [Debye]			5.30199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.59067358	Eh
Dispersion correction	-0.01045528	Eh
Final Single Point Energy	-686.52156217	Eh
CPCM Dielectric	-0.07192829	Eh
Nuclear Repulsion	605.22909615	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