/6H2O/6Agua-solo/acidity/gas CONF18

Title:	/6H2O/6Agua-solo/acidity/gas CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498820
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF18_orca
O	-0.505318	0.044407	-1.293501
H	0.556181	1.264563	-0.457363
H	-0.829105	0.020124	-2.195295
H	-1.628615	1.187351	-0.473064
H	0.939246	-0.721871	-1.329096
H	1.531761	-1.211435	0.772360
O	-1.529298	-1.272799	0.690434
H	-1.164135	-0.905544	-0.171389
O	1.094671	1.697992	0.236466
H	1.168512	0.992225	0.895058
H	-1.975649	-0.495683	1.040097
H	0.188621	-1.135457	1.464074
O	1.883993	-1.048831	-1.234328
H	2.353666	-0.225925	-1.075250
O	-2.056857	1.795951	0.170658
H	-1.280788	2.161924	0.605127
O	1.139386	-0.991203	1.630503

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958468
H2	O9	0.979403
H4	O15	0.983953
H5	O13	1.004207
H6	O17	0.968953
O7	H11	0.961979
O7	H8	1.005465
O9	H10	0.968144
H12	O17	0.975942
O13	H14	0.960767
O15	H16	0.961760

Total SCF energy

	Value	Units
Total Energy	-457.11905272	Eh
Nuclear Repulsion	294.91246240	Eh
Electronic Energy	-752.03151513	Eh
One Electron Energy	-1228.59856665	Eh
Two Electron Energy	476.56705152	Eh
Potential Energy	-911.58831400	Eh
Kinetic Energy	454.46926127	Eh
Virial Ratio	2.00583052

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15882	0.14985	-0.00898
y	0.43423	-0.18088	0.25335
z	-1.08539	0.56387	-0.52153
μ [Debye]			1.47393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11905272	Eh
Dispersion correction	-0.00635208	Eh
Final Single Point Energy	-457.07466065	Eh
Nuclear Repulsion	294.9124624	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF18_orca
O	-0.501478	0.044718	-1.294432
H	0.552705	1.268934	-0.455761
H	-0.824215	0.021223	-2.196097
H	-1.624517	1.193277	-0.478580
H	0.936914	-0.732990	-1.309677
H	1.532419	-1.217483	0.769765
O	-1.520247	-1.268951	0.692186
H	-1.186140	-0.899131	-0.180838
O	1.100659	1.696345	0.234585
H	1.165751	0.992583	0.895770
H	-1.981651	-0.501267	1.043579
H	0.193426	-1.149639	1.469266
O	1.888832	-1.047343	-1.242238
H	2.350277	-0.222134	-1.074052
O	-2.056389	1.785771	0.177877
H	-1.281921	2.168438	0.600185
O	1.141848	-0.976563	1.623950

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957972
H2	O9	0.979547
H4	O15	0.984123
H5	O13	1.004746
H6	O17	0.969650
O7	H11	0.962138
O7	H8	1.005269
O9	H10	0.967824
H12	O17	0.976415
O13	H14	0.960306
O15	H16	0.961550

Total SCF energy

	Value	Units
Total Energy	-457.11904971	Eh
Nuclear Repulsion	295.10949898	Eh
Electronic Energy	-752.22854869	Eh
One Electron Energy	-1229.03495253	Eh
Two Electron Energy	476.80640385	Eh
Potential Energy	-911.58673932	Eh
Kinetic Energy	454.46768961	Eh
Virial Ratio	2.00583399

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.22226	0.15878	-0.06348
y	0.41409	-0.17660	0.23750
z	-1.06563	0.57194	-0.49369
μ [Debye]			1.40182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11904971	Eh
Dispersion correction	-0.00635123	Eh
Final Single Point Energy	-457.07451915	Eh
Nuclear Repulsion	295.10949898	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF18_orca
O	-0.503435	0.044986	-1.293854
H	0.555415	1.267304	-0.457488
H	-0.826632	0.020889	-2.195358
H	-1.626965	1.189202	-0.474722
H	0.938089	-0.726939	-1.319232
H	1.531758	-1.214102	0.770290
O	-1.524697	-1.271432	0.691057
H	-1.175888	-0.902596	-0.176169
O	1.097694	1.697905	0.235219
H	1.167186	0.993135	0.894892
H	-1.978340	-0.499271	1.042339
H	0.191185	-1.142529	1.466726
O	1.886084	-1.048044	-1.237431
H	2.352011	-0.224464	-1.073918
O	-2.056638	1.792280	0.173140
H	-1.281572	2.165279	0.602445
O	1.141015	-0.985812	1.627552

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.957991
H2	O9	0.979452
H4	O15	0.983894
H5	O13	1.004238
H6	O17	0.969378
O7	H11	0.961989
O7	H8	1.004882
O9	H10	0.967832
H12	O17	0.976013
O13	H14	0.960265
O15	H16	0.961332

Total SCF energy

	Value	Units
Total Energy	-457.11907951	Eh
Nuclear Repulsion	294.98811480	Eh
Electronic Energy	-752.10719431	Eh
One Electron Energy	-1228.76579703	Eh
Two Electron Energy	476.65860272	Eh
Potential Energy	-911.59042799	Eh
Kinetic Energy	454.47134848	Eh
Virial Ratio	2.00582596

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.19083	0.15482	-0.03601
y	0.42384	-0.17891	0.24494
z	-1.07456	0.56662	-0.50795
μ [Debye]			1.43629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11907951	Eh
Dispersion correction	-0.00635085	Eh
Final Single Point Energy	-457.07465127	Eh
Nuclear Repulsion	294.9881148	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF18_orca
O	-0.506025	0.045046	-1.292892
H	0.555101	1.267050	-0.457675
H	-0.829648	0.020746	-2.194397
H	-1.625994	1.192103	-0.476440
H	0.938833	-0.720690	-1.328520
H	1.531863	-1.213873	0.771519
O	-1.531626	-1.274792	0.690260
H	-1.161317	-0.908036	-0.168983
O	1.097850	1.698268	0.234296
H	1.168231	0.993742	0.894276
H	-1.975561	-0.496424	1.040151
H	0.188957	-1.141264	1.463411
O	1.882972	-1.048814	-1.231397
H	2.353839	-0.226701	-1.073572
O	-2.057332	1.790178	0.175161
H	-1.282752	2.168101	0.601667
O	1.138882	-0.988850	1.628624

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958141
H2	O9	0.979464
H4	O15	0.984038
H5	O13	1.004239
H6	O17	0.969380
O7	H11	0.961956
O7	H8	1.004956
O9	H10	0.967928
H12	O17	0.976157
O13	H14	0.960466
O15	H16	0.961617

Total SCF energy

	Value	Units
Total Energy	-457.11906405	Eh
Nuclear Repulsion	294.95502279	Eh
Electronic Energy	-752.07408684	Eh
One Electron Energy	-1228.69610449	Eh
Two Electron Energy	476.62201765	Eh
Potential Energy	-911.58820681	Eh
Kinetic Energy	454.46914276	Eh
Virial Ratio	2.00583081

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.15440	0.14803	-0.00637
y	0.44490	-0.18251	0.26239
z	-1.09449	0.56745	-0.52703
μ [Debye]			1.49654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11906405	Eh
Dispersion correction	-0.00635102	Eh
Final Single Point Energy	-457.07463933	Eh
Nuclear Repulsion	294.95502279	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF18_orca
O	-0.505157	0.046152	-1.293492
H	0.557382	1.266763	-0.458968
H	-0.828529	0.021525	-2.195091
H	-1.628666	1.185207	-0.470952
H	0.938264	-0.722216	-1.325546
H	1.531182	-1.212197	0.770134
O	-1.529581	-1.274751	0.689999
H	-1.165989	-0.906476	-0.171279
O	1.096507	1.699840	0.234592
H	1.169341	0.994628	0.893581
H	-1.975951	-0.498403	1.041324
H	0.189459	-1.138083	1.464223
O	1.883467	-1.048733	-1.233263
H	2.353108	-0.226526	-1.072239
O	-2.057115	1.797827	0.168909
H	-1.281841	2.164173	0.603821
O	1.140389	-0.992942	1.629738

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958153
H2	O9	0.979406
H4	O15	0.984019
H5	O13	1.004260
H6	O17	0.969387
O7	H11	0.961973
O7	H8	1.004801
O9	H10	0.967933
H12	O17	0.976078
O13	H14	0.960477
O15	H16	0.961461

Total SCF energy

	Value	Units
Total Energy	-457.11899918	Eh
Nuclear Repulsion	294.84468921	Eh
Electronic Energy	-751.96368838	Eh
One Electron Energy	-1228.45870493	Eh
Two Electron Energy	476.49501654	Eh
Potential Energy	-911.58980524	Eh
Kinetic Energy	454.47080606	Eh
Virial Ratio	2.00582698

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16343	0.15095	-0.01247
y	0.42977	-0.18111	0.24865
z	-1.07647	0.56140	-0.51507
μ [Debye]			1.45413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11899918	Eh
Dispersion correction	-0.00634962	Eh
Final Single Point Energy	-457.07465661	Eh
Nuclear Repulsion	294.84468921	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF18_orca
O	-0.504008	0.044879	-1.292707
H	0.556775	1.267411	-0.458768
H	-0.827062	0.021898	-2.194363
H	-1.625799	1.190300	-0.475826
H	0.938911	-0.722991	-1.324788
H	1.531438	-1.213084	0.769818
O	-1.525689	-1.273165	0.691362
H	-1.176730	-0.904356	-0.175484
O	1.097446	1.699210	0.234420
H	1.168753	0.994294	0.893681
H	-1.978579	-0.500841	1.043136
H	0.191238	-1.140243	1.466541
O	1.884175	-1.048687	-1.232444
H	2.353380	-0.226059	-1.073371
O	-2.056895	1.790959	0.173416
H	-1.282764	2.166847	0.601896
O	1.141683	-0.990582	1.628970

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958058
H2	O9	0.979431
H4	O15	0.983946
H5	O13	1.004056
H6	O17	0.969308
O7	H11	0.961945
O7	H8	1.004597
O9	H10	0.967789
H12	O17	0.975770
O13	H14	0.960299
O15	H16	0.961335

Total SCF energy

	Value	Units
Total Energy	-457.11905358	Eh
Nuclear Repulsion	294.96598471	Eh
Electronic Energy	-752.08503829	Eh
One Electron Energy	-1228.72488292	Eh
Two Electron Energy	476.63984463	Eh
Potential Energy	-911.59389024	Eh
Kinetic Energy	454.47483665	Eh
Virial Ratio	2.00581818

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18295	0.15348	-0.02947
y	0.44115	-0.18290	0.25824
z	-1.09202	0.56748	-0.52454
μ [Debye]			1.48799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11905358	Eh
Dispersion correction	-0.00634867	Eh
Final Single Point Energy	-457.0746561	Eh
Nuclear Repulsion	294.96598471	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF18_orca
O	-0.504327	0.046278	-1.293405
H	0.554907	1.268414	-0.457626
H	-0.827542	0.021944	-2.194999
H	-1.626628	1.189051	-0.474656
H	0.936920	-0.726128	-1.317882
H	1.531758	-1.214664	0.769696
O	-1.529235	-1.273644	0.690230
H	-1.167774	-0.905875	-0.171878
O	1.099653	1.698512	0.233471
H	1.168007	0.994652	0.894166
H	-1.976733	-0.497908	1.041227
H	0.190851	-1.144488	1.465171
O	1.884750	-1.047941	-1.235973
H	2.351565	-0.224707	-1.072957
O	-2.057215	1.793573	0.171291
H	-1.283004	2.165762	0.602765
O	1.140319	-0.987042	1.626848

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958088
H2	O9	0.979463
H4	O15	0.983920
H5	O13	1.004318
H6	O17	0.969405
O7	H11	0.961883
O7	H8	1.004559
O9	H10	0.967786
H12	O17	0.975919
O13	H14	0.960315
O15	H16	0.961300

Total SCF energy

	Value	Units
Total Energy	-457.11905702	Eh
Nuclear Repulsion	294.93321013	Eh
Electronic Energy	-752.05226715	Eh
One Electron Energy	-1228.64679994	Eh
Two Electron Energy	476.59453279	Eh
Potential Energy	-911.59049504	Eh
Kinetic Energy	454.47143801	Eh
Virial Ratio	2.00582571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.17636	0.15231	-0.02405
y	0.42419	-0.17916	0.24503
z	-1.06690	0.56334	-0.50356
μ [Debye]			1.42474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11905702	Eh
Dispersion correction	-0.00635088	Eh
Final Single Point Energy	-457.07465654	Eh
Nuclear Repulsion	294.93321013	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF18_orca
O	-0.505009	0.046401	-1.293077
H	0.557991	1.266856	-0.459379
H	-0.828119	0.022439	-2.194767
H	-1.627913	1.185625	-0.471674
H	0.938277	-0.721523	-1.325882
H	1.531582	-1.212763	0.769782
O	-1.529770	-1.274854	0.690380
H	-1.168171	-0.906506	-0.171526
O	1.096422	1.700456	0.234419
H	1.170761	0.995038	0.892891
H	-1.977184	-0.499114	1.041700
H	0.190298	-1.140186	1.464822
O	1.882981	-1.048881	-1.231375
H	2.353391	-0.226755	-1.072348
O	-2.057421	1.796331	0.169416
H	-1.282755	2.165590	0.602893
O	1.140910	-0.992362	1.629215

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958133
H2	O9	0.979425
H4	O15	0.984091
H5	O13	1.004271
H6	O17	0.969446
O7	H11	0.961965
O7	H8	1.004647
O9	H10	0.967846
H12	O17	0.975982
O13	H14	0.960451
O15	H16	0.961437

Total SCF energy

	Value	Units
Total Energy	-457.11901677	Eh
Nuclear Repulsion	294.86478114	Eh
Electronic Energy	-751.98379791	Eh
One Electron Energy	-1228.50617797	Eh
Two Electron Energy	476.52238006	Eh
Potential Energy	-911.59017834	Eh
Kinetic Energy	454.47116157	Eh
Virial Ratio	2.00582623

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16248	0.15103	-0.01145
y	0.43049	-0.18203	0.24846
z	-1.08241	0.56304	-0.51936
μ [Debye]			1.46370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11901677	Eh
Dispersion correction	-0.00634848	Eh
Final Single Point Energy	-457.07466077	Eh
Nuclear Repulsion	294.86478114	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF18_orca
O	-0.505009	0.046401	-1.293077
H	0.557991	1.266856	-0.459379
H	-0.828119	0.022439	-2.194767
H	-1.627913	1.185625	-0.471674
H	0.938277	-0.721523	-1.325882
H	1.531582	-1.212763	0.769782
O	-1.529770	-1.274854	0.690380
H	-1.168171	-0.906506	-0.171526
O	1.096422	1.700456	0.234419
H	1.170761	0.995038	0.892891
H	-1.977184	-0.499114	1.041700
H	0.190298	-1.140186	1.464822
O	1.882981	-1.048881	-1.231375
H	2.353391	-0.226755	-1.072348
O	-2.057421	1.796331	0.169416
H	-1.282755	2.165590	0.602893
O	1.140910	-0.992362	1.629215

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
O1	H3	0.958133
H2	O9	0.979425
H4	O15	0.984091
H5	O13	1.004271
H6	O17	0.969446
O7	H11	0.961965
O7	H8	1.004647
O9	H10	0.967846
H12	O17	0.975982
O13	H14	0.960451
O15	H16	0.961437

Total SCF energy

	Value	Units
Total Energy	-457.11901034	Eh
Nuclear Repulsion	294.86478114	Eh
Electronic Energy	-751.98379149	Eh
One Electron Energy	-1228.50577803	Eh
Two Electron Energy	476.52198654	Eh
Potential Energy	-911.58978060	Eh
Kinetic Energy	454.47077026	Eh
Virial Ratio	2.00582709

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.16248	0.15102	-0.01146
y	0.43049	-0.18200	0.24849
z	-1.08241	0.56309	-0.51932
μ [Debye]			1.46363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11901034	Eh
Dispersion correction	-0.00634848	Eh
Final Single Point Energy	-457.07465434	Eh
Nuclear Repulsion	294.86478114	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