/6H2O/6Agua-solo/water CONF57

Title:	/6H2O/6Agua-solo/water CONF57_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498793
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF57_orca
O	-1.633457	-1.943584	-0.894850
H	-1.103125	-2.053333	-0.067960
H	-1.460756	-2.742645	-1.409805
H	-0.880461	3.220010	0.987370
H	0.424945	-1.492767	1.404704
H	-1.303756	0.678297	-2.500298
O	1.090283	1.291321	-0.767301
H	1.872283	1.546406	-1.272598
O	1.510950	-0.160316	1.434991
H	1.404080	0.315359	0.577423
H	0.483050	0.837342	-1.408019
H	1.124786	0.436179	2.091194
O	-0.218905	-2.241092	1.388705
H	-0.864712	-2.015435	2.062916
O	0.019294	3.017111	1.273159
H	0.383609	2.518380	0.513251
O	-0.597913	0.036150	-2.396140
H	-0.979723	-0.685024	-1.841334

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	0.988455
O1	H3	0.966179
H4	O15	0.965610
H5	O13	0.987314
H6	O17	0.959904
O7	H11	0.992647
O7	H8	0.965359
O9	H12	0.967229
O9	H10	0.986464
O13	H14	0.960494
O15	H16	0.979244
O17	H18	0.986753

Solvation input


CPCM Dielectric	-0.05783445Eh
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	-457.70947505	Eh
Nuclear Repulsion	280.18768532	Eh
Electronic Energy	-737.89716036	Eh
One Electron Energy	-1188.84496458	Eh
Two Electron Energy	450.94780422	Eh
Potential Energy	-912.56125025	Eh
Kinetic Energy	454.85177520	Eh
Virial Ratio	2.00628271

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.03236	0.03582	-0.99655
y	0.46911	-0.13433	0.33478
z	-0.78266	-0.18362	-0.96627
μ [Debye]			3.62940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.70947505	Eh
Dispersion correction	-0.00512309	Eh
Final Single Point Energy	-457.67193358	Eh
CPCM Dielectric	-0.05783445	Eh
Nuclear Repulsion	280.18768532	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF57_orca
O	-1.630571	-1.942698	-0.900477
H	-1.104797	-2.049337	-0.072120
H	-1.460456	-2.744890	-1.404388
H	-0.881290	3.202249	0.993143
H	0.420953	-1.487501	1.399808
H	-1.313425	0.671525	-2.509161
O	1.086541	1.301436	-0.766823
H	1.868505	1.542070	-1.274252
O	1.513299	-0.165947	1.440680
H	1.408720	0.324274	0.591774
H	0.478016	0.838443	-1.398929
H	1.129324	0.423430	2.098181
O	-0.221632	-2.235429	1.382576
H	-0.861994	-2.016755	2.066385
O	0.031697	3.038916	1.251266
H	0.379899	2.505414	0.516338
O	-0.595393	0.041698	-2.394047
H	-0.976925	-0.684540	-1.844531

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	0.986907
O1	H3	0.962485
H4	O15	0.962731
H5	O13	0.986209
H6	O17	0.962031
O7	H11	0.992080
O7	H8	0.962734
O9	H12	0.962865
O9	H10	0.985847
O13	H14	0.962017
O15	H16	0.972619
O17	H18	0.987399

Solvation input


CPCM Dielectric	-0.05784086Eh
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	-457.70978397	Eh
Nuclear Repulsion	280.25435418	Eh
Electronic Energy	-737.96413815	Eh
One Electron Energy	-1188.94436791	Eh
Two Electron Energy	450.98022976	Eh
Potential Energy	-912.60486044	Eh
Kinetic Energy	454.89507647	Eh
Virial Ratio	2.00618760

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.06655	0.03785	-1.02870
y	0.37326	-0.14586	0.22740
z	-0.71924	-0.18063	-0.89987
μ [Debye]			3.52175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.70978397	Eh
Dispersion correction	-0.00512399	Eh
Final Single Point Energy	-457.67228204	Eh
CPCM Dielectric	-0.05784086	Eh
Nuclear Repulsion	280.25435418	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF57_orca
O	-1.628958	-1.941592	-0.906594
H	-1.107257	-2.043189	-0.075648
H	-1.459917	-2.748730	-1.400667
H	-0.880091	3.189287	0.989975
H	0.419992	-1.483852	1.398898
H	-1.322189	0.660954	-2.519356
O	1.081036	1.310014	-0.763721
H	1.863775	1.538589	-1.273873
O	1.519779	-0.170818	1.447472
H	1.405268	0.322681	0.603272
H	0.464691	0.851834	-1.391480
H	1.136076	0.414430	2.106995
O	-0.224790	-2.229383	1.377039
H	-0.859173	-2.017775	2.069402
O	0.034193	3.038217	1.241262
H	0.393115	2.512126	0.511889
O	-0.592302	0.045381	-2.391963
H	-0.972776	-0.685814	-1.847485

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	0.986390
O1	H3	0.961330
H4	O15	0.960147
H5	O13	0.985920
H6	O17	0.963273
O7	H11	0.991913
O7	H8	0.961864
O9	H12	0.961620
O9	H10	0.984544
O13	H14	0.962594
O15	H16	0.968288
O17	H18	0.987858

Solvation input


CPCM Dielectric	-0.05761665Eh
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	-457.70989165	Eh
Nuclear Repulsion	280.37584215	Eh
Electronic Energy	-738.08573381	Eh
One Electron Energy	-1189.17569419	Eh
Two Electron Energy	451.08996039	Eh
Potential Energy	-912.61514872	Eh
Kinetic Energy	454.90525707	Eh
Virial Ratio	2.00616532

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07907	0.03894	-1.04014
y	0.33869	-0.15598	0.18271
z	-0.69508	-0.17723	-0.87231
μ [Debye]			3.48160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.70989165	Eh
Dispersion correction	-0.00512521	Eh
Final Single Point Energy	-457.67237754	Eh
CPCM Dielectric	-0.05761665	Eh
Nuclear Repulsion	280.37584215	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF57_orca
O	-1.627913	-1.940451	-0.911738
H	-1.108787	-2.039063	-0.078663
H	-1.459364	-2.751203	-1.400553
H	-0.883996	3.172418	0.995510
H	0.420049	-1.482500	1.398258
H	-1.328129	0.655890	-2.524156
O	1.075491	1.314364	-0.761343
H	1.859649	1.538167	-1.271373
O	1.524108	-0.174201	1.453716
H	1.407761	0.321549	0.612312
H	0.460108	0.852850	-1.387752
H	1.141767	0.410074	2.115546
O	-0.227595	-2.225611	1.373538
H	-0.858372	-2.017004	2.069786
O	0.042947	3.055458	1.226872
H	0.397155	2.509565	0.507896
O	-0.592775	0.048220	-2.392147
H	-0.971630	-0.686162	-1.850287

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	0.986524
O1	H3	0.961596
H4	O15	0.962513
H5	O13	0.986036
H6	O17	0.963034
O7	H11	0.992008
O7	H8	0.961833
O9	H12	0.962071
O9	H10	0.983497
O13	H14	0.962371
O15	H16	0.969737
O17	H18	0.988160

Solvation input


CPCM Dielectric	-0.05775847Eh
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	-457.70996562	Eh
Nuclear Repulsion	280.27042628	Eh
Electronic Energy	-737.98039190	Eh
One Electron Energy	-1188.95917232	Eh
Two Electron Energy	450.97878042	Eh
Potential Energy	-912.61197116	Eh
Kinetic Energy	454.90200554	Eh
Virial Ratio	2.00617267

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.09232	0.04139	-1.05093
y	0.27387	-0.16693	0.10693
z	-0.65862	-0.17309	-0.83172
μ [Debye]			3.41741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.70996562	Eh
Dispersion correction	-0.00512322	Eh
Final Single Point Energy	-457.6724284	Eh
CPCM Dielectric	-0.05775847	Eh
Nuclear Repulsion	280.27042628	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF57_orca
O	-1.627304	-1.940196	-0.914117
H	-1.108706	-2.038271	-0.080362
H	-1.458732	-2.751833	-1.402213
H	-0.881590	3.172280	0.993459
H	0.420839	-1.482087	1.398884
H	-1.330508	0.654268	-2.526124
O	1.071152	1.315313	-0.759224
H	1.855725	1.539569	-1.268717
O	1.527140	-0.175674	1.458010
H	1.411021	0.320195	0.617315
H	0.456937	0.853305	-1.386688
H	1.146902	0.409138	2.121450
O	-0.228736	-2.223605	1.372202
H	-0.858758	-2.015723	2.068798
O	0.043056	3.054386	1.223454
H	0.398878	2.508852	0.503621
O	-0.594460	0.048913	-2.392831
H	-0.972380	-0.686469	-1.851495

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	0.986767
O1	H3	0.961982
H4	O15	0.960087
H5	O13	0.986158
H6	O17	0.962283
O7	H11	0.992181
O7	H8	0.961992
O9	H12	0.962673
O9	H10	0.982923
O13	H14	0.961971
O15	H16	0.970761
O17	H18	0.988259

Solvation input


CPCM Dielectric	-0.05760840Eh
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	-457.71003881	Eh
Nuclear Repulsion	280.28497373	Eh
Electronic Energy	-737.99501255	Eh
One Electron Energy	-1188.99092910	Eh
Two Electron Energy	450.99591656	Eh
Potential Energy	-912.61494416	Eh
Kinetic Energy	454.90490535	Eh
Virial Ratio	2.00616642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.08379	0.04256	-1.04123
y	0.27048	-0.17021	0.10026
z	-0.65512	-0.17206	-0.82718
μ [Debye]			3.38969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71003881	Eh
Dispersion correction	-0.00512235	Eh
Final Single Point Energy	-457.672487	Eh
CPCM Dielectric	-0.0576084	Eh
Nuclear Repulsion	280.28497373	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF57_orca
O	-1.626500	-1.939986	-0.918096
H	-1.107441	-2.038111	-0.084233
H	-1.457180	-2.751165	-1.407411
H	-0.881188	3.155431	0.998768
H	0.421769	-1.479626	1.400596
H	-1.332837	0.651961	-2.531876
O	1.063809	1.314286	-0.752787
H	1.847392	1.541048	-1.263191
O	1.535674	-0.177739	1.469529
H	1.414605	0.313391	0.628036
H	0.445838	0.860649	-1.383227
H	1.155054	0.407099	2.133625
O	-0.230027	-2.219162	1.369965
H	-0.860575	-2.012936	2.065860
O	0.052036	3.064588	1.207703
H	0.402211	2.510547	0.489064
O	-0.596870	0.049136	-2.393537
H	-0.975288	-0.687049	-1.853361

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	0.987106
O1	H3	0.962346
H4	O15	0.960632
H5	O13	0.986250
H6	O17	0.961344
O7	H11	0.992537
O7	H8	0.962255
O9	H12	0.963292
O9	H10	0.981823
O13	H14	0.961452
O15	H16	0.972639
O17	H18	0.988412

Solvation input


CPCM Dielectric	-0.05782881Eh
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	-457.71005718	Eh
Nuclear Repulsion	280.23713748	Eh
Electronic Energy	-737.94719466	Eh
One Electron Energy	-1188.89296499	Eh
Two Electron Energy	450.94577033	Eh
Potential Energy	-912.61176934	Eh
Kinetic Energy	454.90171215	Eh
Virial Ratio	2.00617352

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10195	0.04342	-1.05853
y	0.24055	-0.18316	0.05738
z	-0.64334	-0.16921	-0.81255
μ [Debye]			3.39500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71005718	Eh
Dispersion correction	-0.00512092	Eh
Final Single Point Energy	-457.67247038	Eh
CPCM Dielectric	-0.05782881	Eh
Nuclear Repulsion	280.23713748	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF57_orca
O	-1.626613	-1.939958	-0.920005
H	-1.107344	-2.036023	-0.086024
H	-1.455501	-2.750898	-1.408895
H	-0.881752	3.145909	1.001728
H	0.422320	-1.479487	1.403863
H	-1.335814	0.652058	-2.534735
O	1.060479	1.313737	-0.750666
H	1.843426	1.543763	-1.260502
O	1.538146	-0.178344	1.473019
H	1.415658	0.313224	0.632131
H	0.446032	0.856032	-1.381498
H	1.160298	0.406512	2.138309
O	-0.231278	-2.217084	1.368363
H	-0.862369	-2.012766	2.064685
O	0.055519	3.067811	1.201364
H	0.404237	2.513836	0.482337
O	-0.598584	0.050681	-2.393680
H	-0.976373	-0.686643	-1.854372

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	0.987114
O1	H3	0.962246
H4	O15	0.961473
H5	O13	0.986154
H6	O17	0.961800
O7	H11	0.992466
O7	H8	0.962211
O9	H12	0.963035
O9	H10	0.981700
O13	H14	0.961710
O15	H16	0.972364
O17	H18	0.988547

Solvation input


CPCM Dielectric	-0.05779334Eh
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	-457.71008331	Eh
Nuclear Repulsion	280.24171133	Eh
Electronic Energy	-737.95179464	Eh
One Electron Energy	-1188.90356275	Eh
Two Electron Energy	450.95176811	Eh
Potential Energy	-912.60886544	Eh
Kinetic Energy	454.89878213	Eh
Virial Ratio	2.00618006

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10081	0.04365	-1.05716
y	0.22626	-0.18657	0.03970
z	-0.63240	-0.16849	-0.80088
μ [Debye]			3.37263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71008331	Eh
Dispersion correction	-0.00512048	Eh
Final Single Point Energy	-457.67248298	Eh
CPCM Dielectric	-0.05779334	Eh
Nuclear Repulsion	280.24171133	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF57_orca
O	-1.626613	-1.939958	-0.920005
H	-1.107344	-2.036023	-0.086024
H	-1.455501	-2.750898	-1.408895
H	-0.881752	3.145909	1.001728
H	0.422320	-1.479487	1.403863
H	-1.335814	0.652058	-2.534735
O	1.060479	1.313737	-0.750666
H	1.843426	1.543763	-1.260502
O	1.538146	-0.178344	1.473019
H	1.415658	0.313224	0.632131
H	0.446032	0.856032	-1.381498
H	1.160298	0.406512	2.138309
O	-0.231278	-2.217084	1.368363
H	-0.862369	-2.012766	2.064685
O	0.055519	3.067811	1.201364
H	0.404237	2.513836	0.482337
O	-0.598584	0.050681	-2.393680
H	-0.976373	-0.686643	-1.854372

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	0.987114
O1	H3	0.962246
H4	O15	0.961473
H5	O13	0.986154
H6	O17	0.961800
O7	H11	0.992466
O7	H8	0.962211
O9	H12	0.963035
O9	H10	0.981700
O13	H14	0.961710
O15	H16	0.972364
O17	H18	0.988547

Solvation input


CPCM Dielectric	-0.05779384Eh
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	-457.71009542	Eh
Nuclear Repulsion	280.24171133	Eh
Electronic Energy	-737.95180674	Eh
One Electron Energy	-1188.90420123	Eh
Two Electron Energy	450.95239449	Eh
Potential Energy	-912.60964888	Eh
Kinetic Energy	454.89955346	Eh
Virial Ratio	2.00617838

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.10081	0.04374	-1.05707
y	0.22626	-0.18667	0.03959
z	-0.63240	-0.16859	-0.80098
μ [Debye]			3.37260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71009542	Eh
Dispersion correction	-0.00512048	Eh
Final Single Point Energy	-457.67249508	Eh
CPCM Dielectric	-0.05779384	Eh
Nuclear Repulsion	280.24171133	Eh

Report data

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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