/6H2O/6Agua-solo/gas CONF41

Title:	/6H2O/6Agua-solo/gas CONF41_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/499089
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/gas CONF41_orca
O	-1.668740	-1.497587	1.609693
H	-2.412587	-2.100015	1.652631
H	-1.981258	-0.728204	1.092346
H	-0.278988	2.504950	1.195596
H	2.584914	1.971372	-1.007045
H	-0.772467	-1.330803	-1.171023
O	-2.116425	0.461784	-0.226031
H	-1.433904	1.165091	-0.078034
O	2.276920	-1.033786	-0.754643
H	2.785540	-1.568375	-0.144118
H	-2.917921	0.919441	-0.481710
H	1.368025	-1.417198	-0.757381
O	2.180170	1.560994	-0.241387
H	2.241032	0.586275	-0.399805
O	-0.304682	2.322290	0.255475
H	0.620139	2.052091	0.023592
O	-0.226248	-1.976456	-0.711698
H	-0.600661	-1.968772	0.190726

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	0.978400
O1	H2	0.958160
H4	O15	0.958046
H5	O13	0.958363
H6	O17	0.962394
O7	H8	0.991150
O7	H11	0.957715
O9	H12	0.986460
O9	H10	0.957716
O13	H14	0.989382
O15	H16	0.990995
O17	H18	0.977043

Total SCF energy

	Value	Units
Total Energy	-457.67492061	Eh
Nuclear Repulsion	284.63899384	Eh
Electronic Energy	-742.31391444	Eh
One Electron Energy	-1197.96651278	Eh
Two Electron Energy	455.65259833	Eh
Potential Energy	-912.66650590	Eh
Kinetic Energy	454.99158529	Eh
Virial Ratio	2.00589755

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.89905	0.19199	-0.70706
y	0.34241	-0.06774	0.27467
z	0.21055	-0.04294	0.16761
μ [Debye]			1.97456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67492061	Eh
Dispersion correction	-0.00519592	Eh
Final Single Point Energy	-457.63533177	Eh
Nuclear Repulsion	284.63899384	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF41_orca
O	-1.667872	-1.500281	1.607392
H	-2.415761	-2.097924	1.651377
H	-1.977515	-0.726861	1.094936
H	-0.277779	2.512504	1.196555
H	2.582686	1.971046	-1.008361
H	-0.769915	-1.333646	-1.172386
O	-2.113748	0.462661	-0.226456
H	-1.433720	1.167786	-0.074286
O	2.276021	-1.034261	-0.754518
H	2.783246	-1.567808	-0.141516
H	-2.916091	0.918420	-0.483219
H	1.366668	-1.418490	-0.758916
O	2.178614	1.560856	-0.242401
H	2.238581	0.586075	-0.400617
O	-0.305536	2.321948	0.257406
H	0.619267	2.052894	0.025191
O	-0.224723	-1.979620	-0.712613
H	-0.599573	-1.972214	0.189619

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	0.978094
O1	H2	0.958358
H4	O15	0.958688
H5	O13	0.958240
H6	O17	0.962241
O7	H8	0.991360
O7	H11	0.957809
O9	H12	0.987205
O9	H10	0.957978
O13	H14	0.989357
O15	H16	0.990744
O17	H18	0.977031

Total SCF energy

	Value	Units
Total Energy	-457.67492268	Eh
Nuclear Repulsion	284.65023662	Eh
Electronic Energy	-742.32515930	Eh
One Electron Energy	-1197.99540354	Eh
Two Electron Energy	455.67024424	Eh
Potential Energy	-912.66528236	Eh
Kinetic Energy	454.99035968	Eh
Virial Ratio	2.00590026

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90346	0.19201	-0.71144
y	0.35723	-0.07011	0.28712
z	0.21704	-0.04304	0.17400
μ [Debye]			1.99958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67492268	Eh
Dispersion correction	-0.00519495	Eh
Final Single Point Energy	-457.6353444	Eh
Nuclear Repulsion	284.65023662	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF41_orca
O	-1.665232	-1.506123	1.604420
H	-2.418669	-2.097163	1.649763
H	-1.969784	-0.731021	1.093046
H	-0.273714	2.534121	1.199639
H	2.574846	1.970335	-1.012864
H	-0.763669	-1.341810	-1.176985
O	-2.105204	0.468088	-0.224995
H	-1.427418	1.175091	-0.066646
O	2.270970	-1.035818	-0.753002
H	2.778185	-1.564216	-0.134873
H	-2.907574	0.920939	-0.487087
H	1.361757	-1.424427	-0.756270
O	2.172464	1.560584	-0.246030
H	2.231451	0.585562	-0.403349
O	-0.307956	2.327278	0.263069
H	0.614615	2.053315	0.029029
O	-0.221485	-1.988400	-0.715087
H	-0.600760	-1.983272	0.185423

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	0.977261
O1	H2	0.958672
H4	O15	0.959750
H5	O13	0.958040
H6	O17	0.961973
O7	H8	0.992130
O7	H11	0.957896
O9	H12	0.988785
O9	H10	0.958413
O13	H14	0.989392
O15	H16	0.990438
O17	H18	0.977136

Total SCF energy

	Value	Units
Total Energy	-457.67489052	Eh
Nuclear Repulsion	284.65559242	Eh
Electronic Energy	-742.33048293	Eh
One Electron Energy	-1198.01264784	Eh
Two Electron Energy	455.68216491	Eh
Potential Energy	-912.66227250	Eh
Kinetic Energy	454.98738198	Eh
Virial Ratio	2.00590678

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90548	0.19155	-0.71393
y	0.37143	-0.07205	0.29937
z	0.21814	-0.04122	0.17692
μ [Debye]			2.01849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67489052	Eh
Dispersion correction	-0.00519221	Eh
Final Single Point Energy	-457.63535617	Eh
Nuclear Repulsion	284.65559242	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF41_orca
O	-1.664488	-1.509432	1.601963
H	-2.420118	-2.097390	1.648050
H	-1.967487	-0.731677	1.093203
H	-0.273498	2.539938	1.199989
H	2.571552	1.969086	-1.015168
H	-0.762452	-1.343321	-1.177771
O	-2.101051	0.468558	-0.223725
H	-1.425352	1.177403	-0.063510
O	2.268866	-1.036551	-0.751613
H	2.775953	-1.563115	-0.132055
H	-2.903788	0.919548	-0.487615
H	1.360378	-1.426628	-0.755572
O	2.170172	1.559965	-0.247378
H	2.228616	0.584768	-0.404086
O	-0.307860	2.331490	0.264411
H	0.614904	2.057742	0.030288
O	-0.221692	-1.991753	-0.716565
H	-0.599850	-1.985571	0.184364

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	0.977521
O1	H2	0.958538
H4	O15	0.959134
H5	O13	0.958117
H6	O17	0.962079
O7	H8	0.992320
O7	H11	0.957819
O9	H12	0.988699
O9	H10	0.958258
O13	H14	0.989435
O15	H16	0.990578
O17	H18	0.977095

Total SCF energy

	Value	Units
Total Energy	-457.67490472	Eh
Nuclear Repulsion	284.67236410	Eh
Electronic Energy	-742.34726883	Eh
One Electron Energy	-1198.04641133	Eh
Two Electron Energy	455.69914250	Eh
Potential Energy	-912.66354394	Eh
Kinetic Energy	454.98863922	Eh
Virial Ratio	2.00590403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.90647	0.19117	-0.71531
y	0.37975	-0.07375	0.30600
z	0.22135	-0.04122	0.18013
μ [Debye]			2.02985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67490472	Eh
Dispersion correction	-0.00519182	Eh
Final Single Point Energy	-457.63536229	Eh
Nuclear Repulsion	284.6723641	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF41_orca
O	-1.661670	-1.518781	1.595383
H	-2.421311	-2.100863	1.641197
H	-1.960632	-0.735036	1.091810
H	-0.272343	2.558777	1.200438
H	2.560951	1.964145	-1.023865
H	-0.761090	-1.347978	-1.179738
O	-2.086965	0.470018	-0.217074
H	-1.417254	1.184355	-0.055136
O	2.263189	-1.037590	-0.744492
H	2.768302	-1.560351	-0.120842
H	-2.890624	0.915338	-0.487098
H	1.356991	-1.431461	-0.755101
O	2.163215	1.559453	-0.251545
H	2.218402	0.583146	-0.404392
O	-0.306233	2.348691	0.266864
H	0.615689	2.069959	0.032933
O	-0.223081	-2.001070	-0.721237
H	-0.602790	-1.997709	0.179127

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	0.978376
O1	H2	0.958109
H4	O15	0.957520
H5	O13	0.958357
H6	O17	0.962396
O7	H8	0.992479
O7	H11	0.957649
O9	H12	0.988151
O9	H10	0.957788
O13	H14	0.989739
O15	H16	0.991138
O17	H18	0.977162

Total SCF energy

	Value	Units
Total Energy	-457.67495338	Eh
Nuclear Repulsion	284.70909989	Eh
Electronic Energy	-742.38405327	Eh
One Electron Energy	-1198.11949024	Eh
Two Electron Energy	455.73543697	Eh
Potential Energy	-912.66777837	Eh
Kinetic Energy	454.99282499	Eh
Virial Ratio	2.00589488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91778	0.19270	-0.72507
y	0.38362	-0.07584	0.30778
z	0.21936	-0.03969	0.17967
μ [Debye]			2.05358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67495338	Eh
Dispersion correction	-0.00519076	Eh
Final Single Point Energy	-457.63537266	Eh
Nuclear Repulsion	284.70909989	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF41_orca
O	-1.660541	-1.525032	1.592438
H	-2.423370	-2.103187	1.637344
H	-1.955112	-0.738419	1.090538
H	-0.271210	2.570305	1.200398
H	2.556226	1.961778	-1.028554
H	-0.760549	-1.349197	-1.181341
O	-2.080989	0.470922	-0.212552
H	-1.412568	1.186478	-0.051636
O	2.259923	-1.038367	-0.740608
H	2.765533	-1.557986	-0.114636
H	-2.884590	0.914696	-0.485365
H	1.354850	-1.434710	-0.751665
O	2.159706	1.559636	-0.254324
H	2.214327	0.582751	-0.404506
O	-0.305644	2.356097	0.267363
H	0.615825	2.075408	0.033605
O	-0.225277	-2.006108	-0.725115
H	-0.603831	-2.002019	0.175861

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	0.978486
O1	H2	0.958221
H4	O15	0.957927
H5	O13	0.958321
H6	O17	0.962388
O7	H8	0.992321
O7	H11	0.957673
O9	H12	0.988113
O9	H10	0.957855
O13	H14	0.989870
O15	H16	0.991229
O17	H18	0.977281

Total SCF energy

	Value	Units
Total Energy	-457.67497302	Eh
Nuclear Repulsion	284.69864468	Eh
Electronic Energy	-742.37361770	Eh
One Electron Energy	-1198.09656677	Eh
Two Electron Energy	455.72294907	Eh
Potential Energy	-912.66664591	Eh
Kinetic Energy	454.99167289	Eh
Virial Ratio	2.00589747

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91462	0.19198	-0.72264
y	0.39255	-0.07704	0.31550
z	0.22111	-0.04006	0.18105
μ [Debye]			2.05639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67497302	Eh
Dispersion correction	-0.0051901	Eh
Final Single Point Energy	-457.63537761	Eh
Nuclear Repulsion	284.69864468	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF41_orca
O	-1.658753	-1.532494	1.588729
H	-2.423903	-2.108022	1.631914
H	-1.949686	-0.743583	1.089091
H	-0.268488	2.585398	1.199101
H	2.551892	1.959132	-1.035596
H	-0.761679	-1.351305	-1.184294
O	-2.073564	0.472455	-0.206018
H	-1.407682	1.190186	-0.046333
O	2.256698	-1.038575	-0.732737
H	2.760910	-1.555882	-0.103348
H	-2.878323	0.913694	-0.479728
H	1.352666	-1.437466	-0.748140
O	2.156597	1.561507	-0.258594
H	2.210704	0.583812	-0.403873
O	-0.304210	2.365324	0.266293
H	0.616474	2.082169	0.032741
O	-0.228017	-2.011313	-0.731113
H	-0.608976	-2.011983	0.169167

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	0.978090
O1	H2	0.958411
H4	O15	0.959083
H5	O13	0.958173
H6	O17	0.962174
O7	H8	0.991986
O7	H11	0.957730
O9	H12	0.988243
O9	H10	0.958106
O13	H14	0.989910
O15	H16	0.991152
O17	H18	0.977565

Total SCF energy

	Value	Units
Total Energy	-457.67498215	Eh
Nuclear Repulsion	284.66273355	Eh
Electronic Energy	-742.33771570	Eh
One Electron Energy	-1198.02750528	Eh
Two Electron Energy	455.68978958	Eh
Potential Energy	-912.66524677	Eh
Kinetic Energy	454.99026462	Eh
Virial Ratio	2.00590060

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91859	0.19318	-0.72541
y	0.39316	-0.07661	0.31655
z	0.22273	-0.04060	0.18213
μ [Debye]			2.06432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67498215	Eh
Dispersion correction	-0.0051874	Eh
Final Single Point Energy	-457.63538181	Eh
Nuclear Repulsion	284.66273355	Eh

JOB |

Atomic coordinates [Å]

18
/6H2O/6Agua-solo/gas CONF41_orca
O	-1.658753	-1.532494	1.588729
H	-2.423903	-2.108022	1.631914
H	-1.949686	-0.743583	1.089091
H	-0.268488	2.585398	1.199101
H	2.551892	1.959132	-1.035596
H	-0.761679	-1.351305	-1.184294
O	-2.073564	0.472455	-0.206018
H	-1.407682	1.190186	-0.046333
O	2.256698	-1.038575	-0.732737
H	2.760910	-1.555882	-0.103348
H	-2.878323	0.913694	-0.479728
H	1.352666	-1.437466	-0.748140
O	2.156597	1.561507	-0.258594
H	2.210704	0.583812	-0.403873
O	-0.304210	2.365324	0.266293
H	0.616474	2.082169	0.032741
O	-0.228017	-2.011313	-0.731113
H	-0.608976	-2.011983	0.169167

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	0.978090
O1	H2	0.958411
H4	O15	0.959083
H5	O13	0.958173
H6	O17	0.962174
O7	H8	0.991986
O7	H11	0.957730
O9	H12	0.988243
O9	H10	0.958106
O13	H14	0.989910
O15	H16	0.991152
O17	H18	0.977565

Total SCF energy

	Value	Units
Total Energy	-457.67497262	Eh
Nuclear Repulsion	284.66273355	Eh
Electronic Energy	-742.33770617	Eh
One Electron Energy	-1198.02697141	Eh
Two Electron Energy	455.68926524	Eh
Potential Energy	-912.66463954	Eh
Kinetic Energy	454.98966691	Eh
Virial Ratio	2.00590190

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.91859	0.19316	-0.72543
y	0.39316	-0.07659	0.31657
z	0.22273	-0.04071	0.18202
μ [Debye]			2.06433

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.67497262	Eh
Dispersion correction	-0.0051874	Eh
Final Single Point Energy	-457.63537229	Eh
Nuclear Repulsion	284.66273355	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges