/6H2O/6Agua-solo/acidity/gas CONF2

Title:	/6H2O/6Agua-solo/acidity/gas CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498824
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF2_orca
O	-1.291363	0.291901	0.416037
H	-1.416143	0.626201	-1.334794
H	-2.175939	0.474246	0.736640
H	-0.227600	1.492827	0.246710
H	-0.617371	-1.188144	-0.418060
H	1.661493	-0.421706	1.268535
O	0.001363	-1.026268	2.282179
H	-0.529346	-0.449863	1.653754
O	-1.259582	0.692513	-2.304625
H	-0.735915	-0.099827	-2.451697
H	0.026031	-1.858086	1.802885
H	1.761216	0.694024	0.250674
O	0.024654	-1.802775	-0.828227
H	0.867715	-1.387776	-0.596744
O	0.520559	2.079277	-0.078116
H	0.382274	2.034428	-1.028924
O	2.193084	-0.142598	0.507313

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	0.958390
H2	O9	0.984622
H4	O15	1.004578
H5	O13	0.978879
H6	O17	0.969510
O7	H11	0.960340
O7	H8	1.004397
O9	H10	0.961072
H12	O17	0.975864
O13	H14	0.967761
O15	H16	0.961858

Total SCF energy

	Value	Units
Total Energy	-457.11890160	Eh
Nuclear Repulsion	294.68306976	Eh
Electronic Energy	-751.80197135	Eh
One Electron Energy	-1228.13438818	Eh
Two Electron Energy	476.33241683	Eh
Potential Energy	-911.59289059	Eh
Kinetic Energy	454.47398899	Eh
Virial Ratio	2.00581972

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.13390	0.59976	-0.53414
y	-0.21210	0.03696	-0.17514
z	0.11674	-0.06942	0.04733
μ [Debye]			1.43385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1189016	Eh
Dispersion correction	-0.00633977	Eh
Final Single Point Energy	-457.07467978	Eh
Nuclear Repulsion	294.68306976	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF2_orca
O	-1.290575	0.293534	0.415133
H	-1.428280	0.614942	-1.336686
H	-2.175015	0.476170	0.735023
H	-0.221467	1.489896	0.249947
H	-0.617165	-1.189129	-0.415296
H	1.664754	-0.419624	1.272405
O	0.003293	-1.025735	2.280439
H	-0.530427	-0.450621	1.653402
O	-1.246387	0.701264	-2.301098
H	-0.740874	-0.102043	-2.454889
H	0.024022	-1.859099	1.803651
H	1.762412	0.696974	0.255740
O	0.025693	-1.802929	-0.825486
H	0.868108	-1.382769	-0.601065
O	0.520857	2.081185	-0.079963
H	0.379406	2.032955	-1.030079
O	2.186775	-0.146592	0.502378

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	0.958081
H2	O9	0.985204
H4	O15	1.004743
H5	O13	0.978914
H6	O17	0.969533
O7	H11	0.960340
O7	H8	1.004385
O9	H10	0.961508
H12	O17	0.975970
O13	H14	0.967761
O15	H16	0.961798

Total SCF energy

	Value	Units
Total Energy	-457.11899870	Eh
Nuclear Repulsion	294.88399443	Eh
Electronic Energy	-752.00299313	Eh
One Electron Energy	-1228.56933426	Eh
Two Electron Energy	476.56634113	Eh
Potential Energy	-911.59039371	Eh
Kinetic Energy	454.47139501	Eh
Virial Ratio	2.00582568

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15994	0.60813	-0.55181
y	-0.23275	0.04100	-0.19174
z	0.12428	-0.07495	0.04933
μ [Debye]			1.49013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1189987	Eh
Dispersion correction	-0.00634256	Eh
Final Single Point Energy	-457.07462292	Eh
Nuclear Repulsion	294.88399443	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF2_orca
O	-1.291343	0.292436	0.415149
H	-1.422043	0.621812	-1.335812
H	-2.175539	0.475404	0.735526
H	-0.223610	1.490400	0.248726
H	-0.617285	-1.189560	-0.415153
H	1.663219	-0.420533	1.270888
O	0.001974	-1.026133	2.281427
H	-0.529078	-0.449827	1.653249
O	-1.253934	0.696366	-2.303231
H	-0.737165	-0.100289	-2.452489
H	0.024777	-1.858588	1.803171
H	1.761406	0.695146	0.253087
O	0.025195	-1.803016	-0.826370
H	0.867786	-1.383845	-0.600735
O	0.520639	2.080175	-0.079368
H	0.380225	2.033028	-1.029711
O	2.189905	-0.144600	0.505193

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	0.958082
H2	O9	0.984743
H4	O15	1.004682
H5	O13	0.978881
H6	O17	0.969446
O7	H11	0.960328
O7	H8	1.004367
O9	H10	0.961243
H12	O17	0.975880
O13	H14	0.967768
O15	H16	0.961816

Total SCF energy

	Value	Units
Total Energy	-457.11896569	Eh
Nuclear Repulsion	294.77953204	Eh
Electronic Energy	-751.89849772	Eh
One Electron Energy	-1228.34038281	Eh
Two Electron Energy	476.44188508	Eh
Potential Energy	-911.59214738	Eh
Kinetic Energy	454.47318169	Eh
Virial Ratio	2.00582165

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14276	0.60289	-0.53987
y	-0.21966	0.03795	-0.18171
z	0.12095	-0.07172	0.04923
μ [Debye]			1.45328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11896569	Eh
Dispersion correction	-0.00634184	Eh
Final Single Point Energy	-457.07467058	Eh
Nuclear Repulsion	294.77953204	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF2_orca
O	-1.291577	0.291446	0.416493
H	-1.416699	0.625623	-1.334466
H	-2.175976	0.473832	0.736946
H	-0.231594	1.495388	0.244001
H	-0.617753	-1.187901	-0.417917
H	1.661738	-0.422913	1.267138
O	0.002767	-1.025682	2.282152
H	-0.532064	-0.451744	1.655206
O	-1.255782	0.694961	-2.303604
H	-0.736616	-0.100380	-2.451587
H	0.027337	-1.858127	1.803929
H	1.761588	0.693863	0.250272
O	0.024147	-1.801584	-0.829692
H	0.867392	-1.388946	-0.594663
O	0.521173	2.077048	-0.078599
H	0.382505	2.035491	-1.029536
O	2.194543	-0.141999	0.507465

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	0.958184
H2	O9	0.984850
H4	O15	1.004518
H5	O13	0.978877
H6	O17	0.969483
O7	H11	0.960347
O7	H8	1.004246
O9	H10	0.961249
H12	O17	0.975840
O13	H14	0.967766
O15	H16	0.961892

Total SCF energy

	Value	Units
Total Energy	-457.11891128	Eh
Nuclear Repulsion	294.71756254	Eh
Electronic Energy	-751.83647382	Eh
One Electron Energy	-1228.21127527	Eh
Two Electron Energy	476.37480145	Eh
Potential Energy	-911.59364261	Eh
Kinetic Energy	454.47473133	Eh
Virial Ratio	2.00581810

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14950	0.60300	-0.54651
y	-0.21719	0.03879	-0.17840
z	0.11757	-0.06996	0.04761
μ [Debye]			1.46625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11891128	Eh
Dispersion correction	-0.0063391	Eh
Final Single Point Energy	-457.07466493	Eh
Nuclear Repulsion	294.71756254	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF2_orca
O	-1.292605	0.291124	0.415637
H	-1.416339	0.626875	-1.334782
H	-2.176608	0.474279	0.736751
H	-0.225396	1.490155	0.247711
H	-0.617868	-1.187588	-0.418540
H	1.662189	-0.421099	1.269086
O	0.000525	-1.026690	2.282957
H	-0.527254	-0.448833	1.653546
O	-1.258186	0.693667	-2.304499
H	-0.734435	-0.098955	-2.450826
H	0.026012	-1.857941	1.802740
H	1.760790	0.694584	0.251024
O	0.024457	-1.803396	-0.826486
H	0.867263	-1.386004	-0.598389
O	0.519812	2.079295	-0.079117
H	0.380716	2.031691	-1.029699
O	2.192056	-0.142787	0.506427

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	0.958186
H2	O9	0.984797
H4	O15	1.004608
H5	O13	0.978888
H6	O17	0.969467
O7	H11	0.960331
O7	H8	1.004305
O9	H10	0.961237
H12	O17	0.975916
O13	H14	0.967764
O15	H16	0.961884

Total SCF energy

	Value	Units
Total Energy	-457.11892077	Eh
Nuclear Repulsion	294.69758810	Eh
Electronic Energy	-751.81650887	Eh
One Electron Energy	-1228.16012366	Eh
Two Electron Energy	476.34361479	Eh
Potential Energy	-911.59221731	Eh
Kinetic Energy	454.47329654	Eh
Virial Ratio	2.00582130

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.12758	0.59887	-0.52870
y	-0.21010	0.03664	-0.17345
z	0.11589	-0.06972	0.04617
μ [Debye]			1.41919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11892077	Eh
Dispersion correction	-0.00634174	Eh
Final Single Point Energy	-457.07467305	Eh
Nuclear Repulsion	294.6975881	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF2_orca
O	-1.291576	0.292451	0.414626
H	-1.420436	0.623829	-1.335614
H	-2.175966	0.475132	0.734789
H	-0.223615	1.490448	0.248856
H	-0.617366	-1.191430	-0.411013
H	1.663340	-0.419883	1.270807
O	0.003252	-1.025444	2.280704
H	-0.531208	-0.451166	1.653676
O	-1.255637	0.695243	-2.303738
H	-0.735082	-0.099131	-2.451408
H	0.024912	-1.858808	1.803951
H	1.760767	0.694308	0.251308
O	0.024449	-1.800651	-0.829682
H	0.867489	-1.384598	-0.600133
O	0.520946	2.079538	-0.079543
H	0.379999	2.032422	-1.029841
O	2.190861	-0.143886	0.505797

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	0.958135
H2	O9	0.984643
H4	O15	1.004611
H5	O13	0.978959
H6	O17	0.969378
O7	H11	0.960343
O7	H8	1.004294
O9	H10	0.961152
H12	O17	0.975866
O13	H14	0.967734
O15	H16	0.961848

Total SCF energy

	Value	Units
Total Energy	-457.11897154	Eh
Nuclear Repulsion	294.78746709	Eh
Electronic Energy	-751.90643864	Eh
One Electron Energy	-1228.35626681	Eh
Two Electron Energy	476.44982818	Eh
Potential Energy	-911.59435983	Eh
Kinetic Energy	454.47538828	Eh
Virial Ratio	2.00581678

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14242	0.60302	-0.53939
y	-0.22447	0.03859	-0.18589
z	0.13198	-0.07190	0.06008
μ [Debye]			1.45818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11897154	Eh
Dispersion correction	-0.00634223	Eh
Final Single Point Energy	-457.07467014	Eh
Nuclear Repulsion	294.78746709	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF2_orca
O	-1.291499	0.291699	0.415891
H	-1.420896	0.622580	-1.335122
H	-2.175991	0.473954	0.736058
H	-0.227958	1.493106	0.246160
H	-0.617974	-1.187701	-0.418064
H	1.662394	-0.421199	1.269692
O	0.001830	-1.026329	2.282353
H	-0.528771	-0.449907	1.654062
O	-1.253783	0.696359	-2.302747
H	-0.736049	-0.099701	-2.451515
H	0.025676	-1.858446	1.803572
H	1.761457	0.693792	0.251128
O	0.024682	-1.803736	-0.825169
H	0.867256	-1.384066	-0.600403
O	0.521486	2.077464	-0.079309
H	0.381046	2.034167	-1.029863
O	2.192223	-0.143660	0.506819

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	0.958149
H2	O9	0.984717
H4	O15	1.004525
H5	O13	0.978898
H6	O17	0.969393
O7	H11	0.960322
O7	H8	1.004266
O9	H10	0.961193
H12	O17	0.975840
O13	H14	0.967767
O15	H16	0.961848

Total SCF energy

	Value	Units
Total Energy	-457.11895187	Eh
Nuclear Repulsion	294.76891415	Eh
Electronic Energy	-751.88786602	Eh
One Electron Energy	-1228.31662043	Eh
Two Electron Energy	476.42875441	Eh
Potential Energy	-911.59284851	Eh
Kinetic Energy	454.47389664	Eh
Virial Ratio	2.00582004

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14872	0.60299	-0.54573
y	-0.21149	0.03721	-0.17428
z	0.10895	-0.06957	0.03937
μ [Debye]			1.45958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11895187	Eh
Dispersion correction	-0.00634142	Eh
Final Single Point Energy	-457.07467248	Eh
Nuclear Repulsion	294.76891415	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF2_orca
O	-1.291499	0.291699	0.415891
H	-1.420896	0.622580	-1.335122
H	-2.175991	0.473954	0.736058
H	-0.227958	1.493106	0.246160
H	-0.617974	-1.187701	-0.418064
H	1.662394	-0.421199	1.269692
O	0.001830	-1.026329	2.282353
H	-0.528771	-0.449907	1.654062
O	-1.253783	0.696359	-2.302747
H	-0.736049	-0.099701	-2.451515
H	0.025676	-1.858446	1.803572
H	1.761457	0.693792	0.251128
O	0.024682	-1.803736	-0.825169
H	0.867256	-1.384066	-0.600403
O	0.521486	2.077464	-0.079309
H	0.381046	2.034167	-1.029863
O	2.192223	-0.143660	0.506819

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	0.958149
H2	O9	0.984717
H4	O15	1.004525
H5	O13	0.978898
H6	O17	0.969393
O7	H11	0.960322
O7	H8	1.004266
O9	H10	0.961193
H12	O17	0.975840
O13	H14	0.967767
O15	H16	0.961848

Total SCF energy

	Value	Units
Total Energy	-457.11896533	Eh
Nuclear Repulsion	294.76891415	Eh
Electronic Energy	-751.88787948	Eh
One Electron Energy	-1228.31731791	Eh
Two Electron Energy	476.42943843	Eh
Potential Energy	-911.59371892	Eh
Kinetic Energy	454.47475359	Eh
Virial Ratio	2.00581817

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.14872	0.60297	-0.54574
y	-0.21149	0.03726	-0.17423
z	0.10895	-0.06959	0.03936
μ [Debye]			1.45958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11896533	Eh
Dispersion correction	-0.00634142	Eh
Final Single Point Energy	-457.07468593	Eh
Nuclear Repulsion	294.76891415	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