/6H2O/6Agua-solo/water CONF17

Title:	/6H2O/6Agua-solo/water CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498730
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 CONF17_orca
O	-1.995362	-1.788058	0.051689
H	-1.198427	-1.529462	0.582527
H	-2.648461	-2.083454	0.687095
H	1.274905	1.591996	-0.367693
H	0.895588	-1.087331	1.057954
H	-1.102804	1.325802	-0.339050
O	-2.276567	0.529215	-1.212118
H	-2.100975	0.345766	-2.136124
O	2.497578	-1.101488	0.272305
H	2.470599	-0.212507	-0.136687
H	-2.267409	-0.350931	-0.760489
H	3.249922	-1.102030	0.865431
O	0.039561	-0.806901	1.434865
H	-0.057284	0.122182	1.172967
O	2.146681	1.397003	-0.757592
H	2.029287	1.421789	-1.708573
O	-0.395762	1.714576	0.234444
H	-0.800978	2.441602	0.708130

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	0.991850
O1	H3	0.957882
H4	O15	0.974698
H5	O13	0.976466
H6	O17	0.989924
O7	H8	0.958266
O7	H11	0.989298
O9	H10	0.978923
O9	H12	0.958029
O13	H14	0.970136
O15	H16	0.958520
O17	H18	0.957677

Solvation input


CPCM Dielectric	-0.04872365Eh
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	-457.71622074	Eh
Nuclear Repulsion	291.43402617	Eh
Electronic Energy	-749.15024691	Eh
One Electron Energy	-1211.59020710	Eh
Two Electron Energy	462.43996019	Eh
Potential Energy	-912.65434863	Eh
Kinetic Energy	454.93812789	Eh
Virial Ratio	2.00610653

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.23997	-0.01460	-0.25457
y	0.82797	0.16748	0.99545
z	-0.35100	-0.08457	-0.43557
μ [Debye]			2.83664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71622074	Eh
Dispersion correction	-0.00558543	Eh
Final Single Point Energy	-457.67354954	Eh
CPCM Dielectric	-0.04872365	Eh
Nuclear Repulsion	291.43402617	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF17_orca
O	-1.974619	-1.819461	0.042240
H	-1.209370	-1.518698	0.598871
H	-2.661610	-2.065141	0.670837
H	1.264014	1.600112	-0.397409
H	0.922887	-1.041175	1.066873
H	-1.097810	1.331455	-0.353379
O	-2.307789	0.525518	-1.199237
H	-2.081977	0.368664	-2.122315
O	2.511449	-1.121036	0.232400
H	2.456376	-0.213581	-0.139870
H	-2.265098	-0.365024	-0.768634
H	3.230745	-1.092728	0.871951
O	0.051624	-0.819433	1.458476
H	-0.101752	0.106341	1.193647
O	2.156962	1.415272	-0.749213
H	2.053410	1.399315	-1.705364
O	-0.394569	1.698467	0.241280
H	-0.792786	2.438904	0.707931

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	0.992926
O1	H3	0.963042
H4	O15	0.977388
H5	O13	0.980623
H6	O17	0.991396
O7	H8	0.963155
O7	H11	0.990104
O9	H10	0.982391
O9	H12	0.962919
O13	H14	0.975047
O15	H16	0.961874
O17	H18	0.961554

Solvation input


CPCM Dielectric	-0.05125111Eh
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	-457.71761760	Eh
Nuclear Repulsion	290.24995494	Eh
Electronic Energy	-747.96757254	Eh
One Electron Energy	-1209.14309550	Eh
Two Electron Energy	461.17552296	Eh
Potential Energy	-912.57627160	Eh
Kinetic Energy	454.85865400	Eh
Virial Ratio	2.00628539

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30721	-0.01833	-0.32554
y	0.99033	0.17665	1.16699
z	-0.35688	-0.08870	-0.44557
μ [Debye]			3.28116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.7176176	Eh
Dispersion correction	-0.00557135	Eh
Final Single Point Energy	-457.67517145	Eh
CPCM Dielectric	-0.05125111	Eh
Nuclear Repulsion	290.24995494	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF17_orca
O	-1.953647	-1.844599	0.033234
H	-1.196130	-1.534739	0.592153
H	-2.663648	-2.029135	0.665585
H	1.254912	1.601290	-0.419711
H	0.927981	-1.018795	1.072279
H	-1.118411	1.328632	-0.341121
O	-2.339818	0.522211	-1.194330
H	-2.051114	0.386414	-2.108934
O	2.506005	-1.126476	0.204864
H	2.446058	-0.215846	-0.160176
H	-2.266842	-0.373189	-0.777485
H	3.196241	-1.072508	0.879801
O	0.058344	-0.820427	1.484336
H	-0.117047	0.100851	1.211660
O	2.167322	1.434747	-0.738821
H	2.074656	1.373747	-1.697853
O	-0.396245	1.678277	0.240203
H	-0.768537	2.437325	0.703418

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	0.991078
O1	H3	0.968516
H4	O15	0.980846
H5	O13	0.982552
H6	O17	0.990814
O7	H8	0.968654
O7	H11	0.990367
O9	H10	0.982901
O9	H12	0.966891
O13	H14	0.976661
O15	H16	0.965428
O17	H18	0.964014

Solvation input


CPCM Dielectric	-0.05318783Eh
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	-457.71796309	Eh
Nuclear Repulsion	289.58216821	Eh
Electronic Energy	-747.30013129	Eh
One Electron Energy	-1207.72828472	Eh
Two Electron Energy	460.42815343	Eh
Potential Energy	-912.52536149	Eh
Kinetic Energy	454.80739840	Eh
Virial Ratio	2.00639955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30448	-0.02866	-0.33314
y	1.07922	0.18370	1.26293
z	-0.36570	-0.09337	-0.45907
μ [Debye]			3.51900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71796309	Eh
Dispersion correction	-0.0055716	Eh
Final Single Point Energy	-457.67562175	Eh
CPCM Dielectric	-0.05318783	Eh
Nuclear Repulsion	289.58216821	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF17_orca
O	-1.945525	-1.849947	0.027919
H	-1.189850	-1.542656	0.587455
H	-2.655546	-2.027687	0.655756
H	1.258845	1.601988	-0.421852
H	0.923276	-1.017560	1.084415
H	-1.119250	1.323814	-0.339627
O	-2.348025	0.523264	-1.194234
H	-2.052367	0.388492	-2.102523
O	2.493468	-1.121991	0.202198
H	2.441466	-0.212938	-0.165543
H	-2.273007	-0.369384	-0.776995
H	3.180789	-1.069523	0.874442
O	0.058429	-0.815922	1.500416
H	-0.113538	0.102136	1.219889
O	2.171640	1.439707	-0.738743
H	2.077508	1.371008	-1.695238
O	-0.392370	1.669496	0.236654
H	-0.755870	2.435485	0.694701

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	0.989218
O1	H3	0.964314
H4	O15	0.979770
H5	O13	0.980650
H6	O17	0.989924
O7	H8	0.964659
O7	H11	0.988199
O9	H10	0.981995
O9	H12	0.962847
O13	H14	0.975243
O15	H16	0.963568
O17	H18	0.963680

Solvation input


CPCM Dielectric	-0.05321573Eh
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	-457.71808939	Eh
Nuclear Repulsion	289.67781299	Eh
Electronic Energy	-747.39590238	Eh
One Electron Energy	-1207.86718276	Eh
Two Electron Energy	460.47128038	Eh
Potential Energy	-912.55899314	Eh
Kinetic Energy	454.84090375	Eh
Virial Ratio	2.00632570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29364	-0.03505	-0.32868
y	1.07704	0.18652	1.26356
z	-0.37751	-0.09895	-0.47646
μ [Debye]			3.53266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71808939	Eh
Dispersion correction	-0.00557478	Eh
Final Single Point Energy	-457.67584608	Eh
CPCM Dielectric	-0.05321573	Eh
Nuclear Repulsion	289.67781299	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF17_orca
O	-1.932401	-1.862771	0.023953
H	-1.185061	-1.553279	0.590377
H	-2.652841	-2.019578	0.642950
H	1.264405	1.602297	-0.424393
H	0.918469	-1.018032	1.090633
H	-1.120971	1.315470	-0.333846
O	-2.359603	0.521681	-1.190999
H	-2.050523	0.403703	-2.094620
O	2.481656	-1.118473	0.191821
H	2.432797	-0.207138	-0.171073
H	-2.272166	-0.373595	-0.784946
H	3.153451	-1.061432	0.879159
O	0.063225	-0.811816	1.521294
H	-0.110135	0.103002	1.233561
O	2.175395	1.444967	-0.743644
H	2.079755	1.369873	-1.697111
O	-0.386902	1.659542	0.232252
H	-0.738485	2.433359	0.683723

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	0.987491
O1	H3	0.962694
H4	O15	0.978047
H5	O13	0.979508
H6	O17	0.988792
O7	H8	0.962279
O7	H11	0.986936
O9	H10	0.982146
O9	H12	0.962806
O13	H14	0.974544
O15	H16	0.961190
O17	H18	0.962408

Solvation input


CPCM Dielectric	-0.05368688Eh
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	-457.71807661	Eh
Nuclear Repulsion	289.61009384	Eh
Electronic Energy	-747.32817045	Eh
One Electron Energy	-1207.68233240	Eh
Two Electron Energy	460.35416195	Eh
Potential Energy	-912.58485323	Eh
Kinetic Energy	454.86677661	Eh
Virial Ratio	2.00626843

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30301	-0.04459	-0.34761
y	1.10570	0.19159	1.29729
z	-0.37867	-0.10793	-0.48660
μ [Debye]			3.63093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71807661	Eh
Dispersion correction	-0.005577	Eh
Final Single Point Energy	-457.67596206	Eh
CPCM Dielectric	-0.05368688	Eh
Nuclear Repulsion	289.61009384	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF17_orca
O	-1.926529	-1.869709	0.021050
H	-1.183017	-1.558559	0.590007
H	-2.652243	-2.017985	0.634913
H	1.263319	1.602128	-0.429993
H	0.916339	-1.019958	1.097917
H	-1.121071	1.312803	-0.330146
O	-2.363322	0.520802	-1.188561
H	-2.045134	0.412337	-2.090543
O	2.474057	-1.113663	0.191197
H	2.427597	-0.203987	-0.175895
H	-2.271468	-0.374921	-0.786879
H	3.144141	-1.058031	0.877644
O	0.063449	-0.811768	1.531941
H	-0.111033	0.102526	1.243773
O	2.175950	1.448393	-0.747718
H	2.084650	1.366358	-1.701867
O	-0.385012	1.655649	0.233575
H	-0.730616	2.435370	0.678680

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	0.986578
O1	H3	0.962016
H4	O15	0.978509
H5	O13	0.979358
H6	O17	0.988488
O7	H8	0.962590
O7	H11	0.985954
O9	H10	0.982052
O9	H12	0.960894
O13	H14	0.974381
O15	H16	0.962011
O17	H18	0.962042

Solvation input


CPCM Dielectric	-0.05387533Eh
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	-457.71804711	Eh
Nuclear Repulsion	289.55730447	Eh
Electronic Energy	-747.27535157	Eh
One Electron Energy	-1207.57454332	Eh
Two Electron Energy	460.29919175	Eh
Potential Energy	-912.59620595	Eh
Kinetic Energy	454.87815884	Eh
Virial Ratio	2.00624318

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.29609	-0.04723	-0.34332
y	1.11426	0.19393	1.30819
z	-0.39567	-0.11129	-0.50695
μ [Debye]			3.67132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71804711	Eh
Dispersion correction	-0.00557571	Eh
Final Single Point Energy	-457.67599299	Eh
CPCM Dielectric	-0.05387533	Eh
Nuclear Repulsion	289.55730447	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF17_orca
O	-1.925241	-1.871547	0.020171
H	-1.182814	-1.560214	0.589959
H	-2.652483	-2.020507	0.631161
H	1.262386	1.601634	-0.432467
H	0.915998	-1.022110	1.098776
H	-1.118277	1.313670	-0.328908
O	-2.359613	0.520912	-1.187624
H	-2.045634	0.413956	-2.090025
O	2.473494	-1.113018	0.190495
H	2.424887	-0.202654	-0.175497
H	-2.268997	-0.373966	-0.785412
H	3.139397	-1.056185	0.882676
O	0.063321	-0.813384	1.533784
H	-0.112051	0.101555	1.248384
O	2.173676	1.446136	-0.753110
H	2.083914	1.368691	-1.707437
O	-0.383224	1.657144	0.235611
H	-0.728685	2.437673	0.678563

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	0.986298
O1	H3	0.961446
H4	O15	0.978489
H5	O13	0.979723
H6	O17	0.988412
O7	H8	0.961431
O7	H11	0.985288
O9	H10	0.982383
O9	H12	0.962170
O13	H14	0.974332
O15	H16	0.961663
O17	H18	0.961652

Solvation input


CPCM Dielectric	-0.05379822Eh
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	-457.71803877	Eh
Nuclear Repulsion	289.55922483	Eh
Electronic Energy	-747.27726360	Eh
One Electron Energy	-1207.58010242	Eh
Two Electron Energy	460.30283882	Eh
Potential Energy	-912.59629635	Eh
Kinetic Energy	454.87825758	Eh
Virial Ratio	2.00624295

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30563	-0.04809	-0.35372
y	1.12290	0.19451	1.31741
z	-0.39028	-0.11189	-0.50217
μ [Debye]			3.69468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71803877	Eh
Dispersion correction	-0.00557456	Eh
Final Single Point Energy	-457.67601211	Eh
CPCM Dielectric	-0.05379822	Eh
Nuclear Repulsion	289.55922483	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/water CONF17_orca
O	-1.925241	-1.871547	0.020171
H	-1.182814	-1.560214	0.589959
H	-2.652483	-2.020507	0.631161
H	1.262386	1.601634	-0.432467
H	0.915998	-1.022110	1.098776
H	-1.118277	1.313670	-0.328908
O	-2.359613	0.520912	-1.187624
H	-2.045634	0.413956	-2.090025
O	2.473494	-1.113018	0.190495
H	2.424887	-0.202654	-0.175497
H	-2.268997	-0.373966	-0.785412
H	3.139397	-1.056185	0.882676
O	0.063321	-0.813384	1.533784
H	-0.112051	0.101555	1.248384
O	2.173676	1.446136	-0.753110
H	2.083914	1.368691	-1.707437
O	-0.383224	1.657144	0.235611
H	-0.728685	2.437673	0.678563

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	0.986298
O1	H3	0.961446
H4	O15	0.978489
H5	O13	0.979723
H6	O17	0.988412
O7	H8	0.961431
O7	H11	0.985288
O9	H10	0.982383
O9	H12	0.962170
O13	H14	0.974332
O15	H16	0.961663
O17	H18	0.961652

Solvation input


CPCM Dielectric	-0.05382095Eh
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	-457.71802018	Eh
Nuclear Repulsion	289.55922483	Eh
Electronic Energy	-747.27724501	Eh
One Electron Energy	-1207.58019400	Eh
Two Electron Energy	460.30294899	Eh
Potential Energy	-912.59540184	Eh
Kinetic Energy	454.87738166	Eh
Virial Ratio	2.00624484

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.30563	-0.04839	-0.35402
y	1.12290	0.19449	1.31739
z	-0.39028	-0.11217	-0.50245
μ [Debye]			3.69507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.71802018	Eh
Dispersion correction	-0.00557456	Eh
Final Single Point Energy	-457.67599352	Eh
CPCM Dielectric	-0.05382095	Eh
Nuclear Repulsion	289.55922483	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