/6H2O/6Agua-solo/acidity/gas CONF3

Title:	/6H2O/6Agua-solo/acidity/gas CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498832
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 CONF3_orca
O	-0.852445	0.274853	1.043951
H	-0.962735	0.662834	-0.771433
H	-1.417975	0.483019	1.792990
H	0.182827	1.515059	0.924749
H	0.249801	-0.867653	1.207350
H	1.792952	-0.620970	-0.231027
O	-1.957593	-1.854488	-0.315002
H	-1.680826	-1.123146	0.284320
O	-0.715943	0.695515	-1.716505
H	0.216331	0.423368	-1.685732
H	-1.743837	-1.469735	-1.170631
H	1.915339	0.885726	-0.317504
O	0.878005	-1.640214	1.046986
H	0.315523	-2.221068	0.525693
O	0.814128	2.260185	0.680186
H	0.441002	2.563431	-0.151468
O	2.077422	0.085854	-0.844425

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	0.961362
H2	O9	0.977310
H4	O15	1.006760
H5	O13	1.008567
H6	O17	0.978152
O7	H8	0.985215
O7	H11	0.962199
O9	H10	0.971672
H12	O17	0.971448
O13	H14	0.962041
O15	H16	0.960640

Total SCF energy

	Value	Units
Total Energy	-457.11920859	Eh
Nuclear Repulsion	295.18166941	Eh
Electronic Energy	-752.30087801	Eh
One Electron Energy	-1229.18166488	Eh
Two Electron Energy	476.88078687	Eh
Potential Energy	-911.57040986	Eh
Kinetic Energy	454.45120127	Eh
Virial Ratio	2.00587083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95627	0.49048	-0.46579
y	0.46861	-0.17646	0.29215
z	0.50366	-0.32305	0.18061
μ [Debye]			1.47103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11920859	Eh
Dispersion correction	-0.00635601	Eh
Final Single Point Energy	-457.07456515	Eh
Nuclear Repulsion	295.18166941	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF3_orca
O	-0.852794	0.278394	1.043479
H	-0.969231	0.655877	-0.773631
H	-1.419903	0.488847	1.787148
H	0.200772	1.503312	0.926897
H	0.242266	-0.874111	1.215398
H	1.775148	-0.625587	-0.253886
O	-1.964745	-1.847637	-0.316739
H	-1.683644	-1.121044	0.285191
O	-0.713349	0.704695	-1.715087
H	0.213279	0.421742	-1.679788
H	-1.731272	-1.468468	-1.169121
H	1.902952	0.881974	-0.317478
O	0.882411	-1.634689	1.049813
H	0.326450	-2.222675	0.529375
O	0.807385	2.269373	0.683166
H	0.432839	2.555154	-0.153753
O	2.103409	0.087412	-0.838488

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	0.958617
H2	O9	0.976831
H4	O15	1.007092
H5	O13	1.007811
H6	O17	0.978715
O7	H8	0.984518
O7	H11	0.961683
O9	H10	0.969509
H12	O17	0.971063
O13	H14	0.962121
O15	H16	0.960411

Total SCF energy

	Value	Units
Total Energy	-457.11881277	Eh
Nuclear Repulsion	294.81973615	Eh
Electronic Energy	-751.93854892	Eh
One Electron Energy	-1228.38517484	Eh
Two Electron Energy	476.44662592	Eh
Potential Energy	-911.58268738	Eh
Kinetic Energy	454.46387461	Eh
Virial Ratio	2.00584191

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.00089	0.48976	-0.51113
y	0.38328	-0.15980	0.22348
z	0.47759	-0.31182	0.16577
μ [Debye]			1.47921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11881277	Eh
Dispersion correction	-0.0063555	Eh
Final Single Point Energy	-457.07451162	Eh
Nuclear Repulsion	294.81973615	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF3_orca
O	-0.851556	0.275190	1.044348
H	-0.966960	0.661576	-0.770522
H	-1.420623	0.486804	1.785220
H	0.187765	1.512127	0.928570
H	0.247639	-0.874251	1.214832
H	1.788586	-0.624554	-0.242150
O	-1.961105	-1.848092	-0.318056
H	-1.688663	-1.118306	0.283490
O	-0.718420	0.697557	-1.714169
H	0.211928	0.430128	-1.681222
H	-1.732097	-1.466960	-1.170326
H	1.913014	0.881478	-0.320184
O	0.883066	-1.638424	1.050343
H	0.324445	-2.224334	0.530693
O	0.811329	2.260926	0.677895
H	0.433513	2.557691	-0.153383
O	2.090114	0.084011	-0.842882

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	0.957867
H2	O9	0.976492
H4	O15	1.006166
H5	O13	1.007365
H6	O17	0.976659
O7	H8	0.984210
O7	H11	0.961286
O9	H10	0.968582
H12	O17	0.969810
O13	H14	0.961969
O15	H16	0.960124

Total SCF energy

	Value	Units
Total Energy	-457.11905545	Eh
Nuclear Repulsion	295.08103211	Eh
Electronic Energy	-752.20008756	Eh
One Electron Energy	-1228.94995756	Eh
Two Electron Energy	476.74987000	Eh
Potential Energy	-911.59460845	Eh
Kinetic Energy	454.47555301	Eh
Virial Ratio	2.00581660

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97973	0.49414	-0.48558
y	0.44608	-0.17310	0.27298
z	0.49821	-0.31908	0.17913
μ [Debye]			1.48733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11905545	Eh
Dispersion correction	-0.00635349	Eh
Final Single Point Energy	-457.07463644	Eh
Nuclear Repulsion	295.08103211	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF3_orca
O	-0.854570	0.274900	1.045194
H	-0.968512	0.657812	-0.768096
H	-1.424658	0.488431	1.785337
H	0.192409	1.506728	0.925896
H	0.258475	-0.867312	1.208906
H	1.797456	-0.623418	-0.233396
O	-1.968292	-1.845321	-0.322545
H	-1.680682	-1.126068	0.284666
O	-0.718770	0.710778	-1.711148
H	0.205961	0.422895	-1.684698
H	-1.728347	-1.463211	-1.171684
H	1.919714	0.882333	-0.320848
O	0.881340	-1.643491	1.055246
H	0.319222	-2.222811	0.532321
O	0.808364	2.262769	0.677519
H	0.430410	2.554940	-0.155401
O	2.082455	0.082614	-0.844773

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	0.958336
H2	O9	0.976997
H4	O15	1.006325
H5	O13	1.006989
H6	O17	0.976467
O7	H8	0.984251
O7	H11	0.961571
O9	H10	0.968867
H12	O17	0.969811
O13	H14	0.961789
O15	H16	0.960192

Total SCF energy

	Value	Units
Total Energy	-457.11896249	Eh
Nuclear Repulsion	294.95513278	Eh
Electronic Energy	-752.07409527	Eh
One Electron Energy	-1228.68577094	Eh
Two Electron Energy	476.61167566	Eh
Potential Energy	-911.58827054	Eh
Kinetic Energy	454.46930805	Eh
Virial Ratio	2.00583022

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92521	0.48573	-0.43948
y	0.41971	-0.16827	0.25143
z	0.49342	-0.32057	0.17285
μ [Debye]			1.35988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11896249	Eh
Dispersion correction	-0.00635276	Eh
Final Single Point Energy	-457.07458575	Eh
Nuclear Repulsion	294.95513278	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF3_orca
O	-0.853475	0.274690	1.045497
H	-0.967700	0.661386	-0.766632
H	-1.425310	0.489219	1.783967
H	0.191036	1.508492	0.926317
H	0.254539	-0.871991	1.213641
H	1.794837	-0.624537	-0.237740
O	-1.961621	-1.847166	-0.322480
H	-1.684108	-1.122863	0.283142
O	-0.720742	0.706551	-1.710706
H	0.206403	0.427275	-1.683931
H	-1.731660	-1.461853	-1.172606
H	1.917011	0.881635	-0.322269
O	0.882645	-1.642569	1.055200
H	0.322047	-2.225214	0.534326
O	0.808669	2.262670	0.677016
H	0.430959	2.554520	-0.156130
O	2.088444	0.082324	-0.844113

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	0.958309
H2	O9	0.976885
H4	O15	1.006184
H5	O13	1.006683
H6	O17	0.976497
O7	H8	0.984076
O7	H11	0.961282
O9	H10	0.968664
H12	O17	0.969850
O13	H14	0.961798
O15	H16	0.960195

Total SCF energy

	Value	Units
Total Energy	-457.11899214	Eh
Nuclear Repulsion	294.94482351	Eh
Electronic Energy	-752.06381565	Eh
One Electron Energy	-1228.66891529	Eh
Two Electron Energy	476.60509964	Eh
Potential Energy	-911.59107679	Eh
Kinetic Energy	454.47208464	Eh
Virial Ratio	2.00582414

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.95710	0.49161	-0.46548
y	0.43339	-0.17239	0.26100
z	0.49123	-0.31980	0.17143
μ [Debye]			1.42472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11899214	Eh
Dispersion correction	-0.00635046	Eh
Final Single Point Energy	-457.07464256	Eh
Nuclear Repulsion	294.94482351	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF3_orca
O	-0.851046	0.274715	1.044286
H	-0.969531	0.662667	-0.763054
H	-1.426950	0.492366	1.778420
H	0.183808	1.516306	0.928162
H	0.247314	-0.881927	1.224022
H	1.792235	-0.627374	-0.244963
O	-1.962977	-1.845442	-0.324395
H	-1.681165	-1.123743	0.282462
O	-0.723467	0.710320	-1.707546
H	0.203412	0.430903	-1.682404
H	-1.727597	-1.461146	-1.173783
H	1.916446	0.879033	-0.322915
O	0.885357	-1.641676	1.056908
H	0.328829	-2.229127	0.536828
O	0.811616	2.259532	0.672853
H	0.431295	2.555786	-0.157523
O	2.094392	0.081374	-0.844855

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	0.958118
H2	O9	0.977181
H4	O15	1.005838
H5	O13	1.006104
H6	O17	0.976470
O7	H8	0.984146
O7	H11	0.961534
O9	H10	0.968406
H12	O17	0.969714
O13	H14	0.961928
O15	H16	0.960174

Total SCF energy

	Value	Units
Total Energy	-457.11891421	Eh
Nuclear Repulsion	294.90060251	Eh
Electronic Energy	-752.01951672	Eh
One Electron Energy	-1228.58749522	Eh
Two Electron Energy	476.56797850	Eh
Potential Energy	-911.59318965	Eh
Kinetic Energy	454.47427544	Eh
Virial Ratio	2.00581912

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98080	0.49826	-0.48254
y	0.42786	-0.17036	0.25750
z	0.49876	-0.31727	0.18149
μ [Debye]			1.46476

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11891421	Eh
Dispersion correction	-0.00634597	Eh
Final Single Point Energy	-457.07462184	Eh
Nuclear Repulsion	294.90060251	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF3_orca
O	-0.851508	0.274355	1.043895
H	-0.969119	0.665229	-0.760836
H	-1.428515	0.493005	1.776884
H	0.189038	1.512292	0.927412
H	0.250976	-0.880291	1.223182
H	1.793584	-0.627547	-0.243053
O	-1.957190	-1.847452	-0.324856
H	-1.684347	-1.121250	0.280567
O	-0.726231	0.708181	-1.706460
H	0.202590	0.435542	-1.682404
H	-1.730305	-1.460318	-1.175075
H	1.915780	0.878731	-0.323951
O	0.885000	-1.643815	1.059727
H	0.327853	-2.228871	0.537702
O	0.809987	2.261770	0.673337
H	0.429953	2.552764	-0.159108
O	2.094427	0.080242	-0.844459

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	0.958132
H2	O9	0.977264
H4	O15	1.005907
H5	O13	1.005820
H6	O17	0.976300
O7	H8	0.984048
O7	H11	0.961365
O9	H10	0.968307
H12	O17	0.969757
O13	H14	0.961880
O15	H16	0.960244

Total SCF energy

	Value	Units
Total Energy	-457.11895150	Eh
Nuclear Repulsion	294.88884731	Eh
Electronic Energy	-752.00779881	Eh
One Electron Energy	-1228.55983188	Eh
Two Electron Energy	476.55203307	Eh
Potential Energy	-911.59242855	Eh
Kinetic Energy	454.47347705	Eh
Virial Ratio	2.00582097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.98224	0.49778	-0.48447
y	0.44105	-0.17539	0.26566
z	0.48940	-0.31638	0.17302
μ [Debye]			1.47166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1189515	Eh
Dispersion correction	-0.00634638	Eh
Final Single Point Energy	-457.07465078	Eh
Nuclear Repulsion	294.88884731	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF3_orca
O	-0.853176	0.274441	1.044032
H	-0.969763	0.662660	-0.759875
H	-1.430184	0.492761	1.777282
H	0.191086	1.510069	0.925268
H	0.255727	-0.876179	1.218752
H	1.795927	-0.626056	-0.238956
O	-1.955270	-1.849055	-0.325506
H	-1.682839	-1.123162	0.280454
O	-0.725519	0.715849	-1.704958
H	0.199818	0.430777	-1.683742
H	-1.731467	-1.459888	-1.175442
H	1.916847	0.879857	-0.324243
O	0.883912	-1.645480	1.060096
H	0.323745	-2.228668	0.539357
O	0.810368	2.261618	0.673274
H	0.430569	2.552813	-0.159175
O	2.092193	0.080212	-0.844116

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	0.958257
H2	O9	0.977582
H4	O15	1.005901
H5	O13	1.005789
H6	O17	0.976118
O7	H8	0.984036
O7	H11	0.961213
O9	H10	0.968486
H12	O17	0.969766
O13	H14	0.961803
O15	H16	0.960215

Total SCF energy

	Value	Units
Total Energy	-457.11897182	Eh
Nuclear Repulsion	294.88672284	Eh
Electronic Energy	-752.00569466	Eh
One Electron Energy	-1228.55286581	Eh
Two Electron Energy	476.54717114	Eh
Potential Energy	-911.59127847	Eh
Kinetic Energy	454.47230664	Eh
Virial Ratio	2.00582360

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97754	0.49566	-0.48188
y	0.43081	-0.17415	0.25666
z	0.48550	-0.31597	0.16953
μ [Debye]			1.45310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11897182	Eh
Dispersion correction	-0.00634755	Eh
Final Single Point Energy	-457.07465247	Eh
Nuclear Repulsion	294.88672284	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF3_orca
O	-0.853176	0.274441	1.044032
H	-0.969763	0.662660	-0.759875
H	-1.430184	0.492761	1.777282
H	0.191086	1.510069	0.925268
H	0.255727	-0.876179	1.218752
H	1.795927	-0.626056	-0.238956
O	-1.955270	-1.849055	-0.325506
H	-1.682839	-1.123162	0.280454
O	-0.725519	0.715849	-1.704958
H	0.199818	0.430777	-1.683742
H	-1.731467	-1.459888	-1.175442
H	1.916847	0.879857	-0.324243
O	0.883912	-1.645480	1.060096
H	0.323745	-2.228668	0.539357
O	0.810368	2.261618	0.673274
H	0.430569	2.552813	-0.159175
O	2.092193	0.080212	-0.844116

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	0.958257
H2	O9	0.977582
H4	O15	1.005901
H5	O13	1.005789
H6	O17	0.976118
O7	H8	0.984036
O7	H11	0.961213
O9	H10	0.968486
H12	O17	0.969766
O13	H14	0.961803
O15	H16	0.960215

Total SCF energy

	Value	Units
Total Energy	-457.11897619	Eh
Nuclear Repulsion	294.88672284	Eh
Electronic Energy	-752.00569903	Eh
One Electron Energy	-1228.55330200	Eh
Two Electron Energy	476.54760298	Eh
Potential Energy	-911.59154330	Eh
Kinetic Energy	454.47256712	Eh
Virial Ratio	2.00582303

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97754	0.49555	-0.48199
y	0.43081	-0.17399	0.25681
z	0.48550	-0.31600	0.16950
μ [Debye]			1.45350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11897619	Eh
Dispersion correction	-0.00634755	Eh
Final Single Point Energy	-457.07465683	Eh
Nuclear Repulsion	294.88672284	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