/6H2O/6Agua-solo/acidity/gas CONF22_orca

Title:	/6H2O/6Agua-solo/acidity/gas CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498830
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 )

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF22_orca
O	0.060251	0.058365	-1.379155
H	-0.294834	1.569673	1.369918
H	0.115765	0.163097	-2.329865
H	-0.594430	1.444866	-0.828272
H	0.442009	-1.692435	-1.139865
H	1.390677	0.137105	-0.466437
O	-1.792392	-0.858260	0.442952
H	-1.277172	-0.598012	-0.348736
O	0.069223	0.952474	2.022638
H	0.851218	0.600532	1.557315
H	-1.287950	-0.435407	1.152135
H	2.037777	-0.967259	0.341914
O	0.558610	-2.589732	-0.754736
H	-0.162769	-2.598889	-0.119253
O	-1.108658	2.187556	-0.388309
H	-1.925886	1.741235	-0.154094
O	2.077836	-0.010573	0.250861

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	0.958071
H2	O9	0.969286
H4	O15	1.004782
H5	O13	0.983393
H6	O17	1.004247
O7	H11	0.967578
O7	H8	0.979771
O9	H10	0.975656
H12	O17	0.961844
O13	H14	0.961411
O15	H16	0.960167

Total SCF energy

	Value	Units
Total Energy	-457.11891075	Eh
Nuclear Repulsion	294.72847598	Eh
Electronic Energy	-751.84738673	Eh
One Electron Energy	-1228.22720628	Eh
Two Electron Energy	476.37981955	Eh
Potential Energy	-911.59337160	Eh
Kinetic Energy	454.47446084	Eh
Virial Ratio	2.00581870

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38469	0.12602	-0.25867
y	-0.13318	0.06093	-0.07225
z	-1.11021	0.58984	-0.52036
μ [Debye]			1.48843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11891075	Eh
Dispersion correction	-0.00634454	Eh
Final Single Point Energy	-457.07466661	Eh
Nuclear Repulsion	294.72847598	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF22_orca
O	0.061255	0.058735	-1.377729
H	-0.289571	1.576761	1.372243
H	0.115906	0.162365	-2.328692
H	-0.602683	1.444640	-0.838914
H	0.443743	-1.691674	-1.138443
H	1.395446	0.132637	-0.471362
O	-1.789653	-0.860675	0.444116
H	-1.280877	-0.591186	-0.348920
O	0.059227	0.940987	2.016316
H	0.855560	0.606949	1.561508
H	-1.286209	-0.436801	1.153417
H	2.041595	-0.967827	0.342319
O	0.556553	-2.590816	-0.756388
H	-0.162339	-2.597982	-0.117878
O	-1.104804	2.184323	-0.379570
H	-1.929039	1.744422	-0.156738
O	2.075162	-0.010525	0.253726

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	0.969896
H4	O15	1.005114
H5	O13	0.983437
H6	O17	1.004122
O7	H11	0.967591
O7	H8	0.979992
O9	H10	0.976001
H12	O17	0.961978
O13	H14	0.961536
O15	H16	0.960484

Total SCF energy

	Value	Units
Total Energy	-457.11901936	Eh
Nuclear Repulsion	294.97940806	Eh
Electronic Energy	-752.09842742	Eh
One Electron Energy	-1228.78065028	Eh
Two Electron Energy	476.68222286	Eh
Potential Energy	-911.59114575	Eh
Kinetic Energy	454.47212640	Eh
Virial Ratio	2.00582410

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.36772	0.12329	-0.24443
y	-0.09081	0.05928	-0.03153
z	-1.12502	0.60107	-0.52395
μ [Debye]			1.47174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11901936	Eh
Dispersion correction	-0.00634416	Eh
Final Single Point Energy	-457.07458838	Eh
Nuclear Repulsion	294.97940806	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF22_orca
O	0.060701	0.058620	-1.378660
H	-0.291788	1.573469	1.370048
H	0.115871	0.162920	-2.329525
H	-0.597453	1.444495	-0.832284
H	0.442748	-1.691928	-1.139195
H	1.393057	0.134827	-0.469088
O	-1.790965	-0.859800	0.443827
H	-1.279886	-0.593804	-0.348810
O	0.064069	0.947663	2.019612
H	0.852409	0.602420	1.559876
H	-1.286342	-0.437305	1.153147
H	2.040110	-0.967248	0.342107
O	0.557079	-2.590348	-0.755971
H	-0.162335	-2.598039	-0.118054
O	-1.106854	2.186005	-0.384410
H	-1.927498	1.742566	-0.155885
O	2.076353	-0.010179	0.252277

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	0.958158
H2	O9	0.969639
H4	O15	1.004947
H5	O13	0.983408
H6	O17	1.004135
O7	H11	0.967616
O7	H8	0.979913
O9	H10	0.975720
H12	O17	0.961958
O13	H14	0.961537
O15	H16	0.960374

Total SCF energy

	Value	Units
Total Energy	-457.11898240	Eh
Nuclear Repulsion	294.84111315	Eh
Electronic Energy	-751.96009554	Eh
One Electron Energy	-1228.47674907	Eh
Two Electron Energy	476.51665353	Eh
Potential Energy	-911.59261542	Eh
Kinetic Energy	454.47363302	Eh
Virial Ratio	2.00582069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37401	0.12380	-0.25021
y	-0.11446	0.06067	-0.05379
z	-1.11598	0.59472	-0.52126
μ [Debye]			1.47601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1189824	Eh
Dispersion correction	-0.00634446	Eh
Final Single Point Energy	-457.07465587	Eh
Nuclear Repulsion	294.84111315	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF22_orca
O	0.060918	0.058790	-1.379263
H	-0.296417	1.568899	1.369682
H	0.116732	0.163404	-2.330036
H	-0.595282	1.444064	-0.830569
H	0.439252	-1.692753	-1.141377
H	1.389791	0.138704	-0.464543
O	-1.792465	-0.858416	0.444018
H	-1.276341	-0.600685	-0.347932
O	0.068227	0.951061	2.022039
H	0.851792	0.602003	1.557040
H	-1.288030	-0.434758	1.152795
H	2.038108	-0.967508	0.340835
O	0.559656	-2.588202	-0.753146
H	-0.163639	-2.599215	-0.119741
O	-1.106417	2.186923	-0.386622
H	-1.925632	1.742785	-0.154578
O	2.079021	-0.010760	0.250407

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	0.958138
H2	O9	0.969669
H4	O15	1.005081
H5	O13	0.983387
H6	O17	1.004256
O7	H11	0.967629
O7	H8	0.979793
O9	H10	0.975725
H12	O17	0.961882
O13	H14	0.961498
O15	H16	0.960321

Total SCF energy

	Value	Units
Total Energy	-457.11893710	Eh
Nuclear Repulsion	294.76420689	Eh
Electronic Energy	-751.88314399	Eh
One Electron Energy	-1228.30459478	Eh
Two Electron Energy	476.42145078	Eh
Potential Energy	-911.59054994	Eh
Kinetic Energy	454.47161284	Eh
Virial Ratio	2.00582506

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39438	0.12787	-0.26651
y	-0.13215	0.06016	-0.07199
z	-1.11778	0.59173	-0.52605
μ [Debye]			1.51004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.1189371	Eh
Dispersion correction	-0.00634488	Eh
Final Single Point Energy	-457.074657	Eh
Nuclear Repulsion	294.76420689	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF22_orca
O	0.059510	0.058790	-1.379754
H	-0.295171	1.569818	1.367735
H	0.115532	0.163988	-2.330443
H	-0.591997	1.443890	-0.825960
H	0.445224	-1.690859	-1.137627
H	1.391693	0.135462	-0.468740
O	-1.791175	-0.861099	0.444551
H	-1.279552	-0.596569	-0.348010
O	0.066776	0.952185	2.021796
H	0.849892	0.599899	1.558538
H	-1.287708	-0.436044	1.153228
H	2.039700	-0.966660	0.341719
O	0.554630	-2.591642	-0.758380
H	-0.161686	-2.596245	-0.116960
O	-1.107667	2.187583	-0.388520
H	-1.925466	1.741590	-0.155134
O	2.076741	-0.009754	0.250969

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	0.958131
H2	O9	0.969676
H4	O15	1.005161
H5	O13	0.983467
H6	O17	1.004171
O7	H11	0.967664
O7	H8	0.979738
O9	H10	0.975697
H12	O17	0.961913
O13	H14	0.961535
O15	H16	0.960299

Total SCF energy

	Value	Units
Total Energy	-457.11890468	Eh
Nuclear Repulsion	294.72063685	Eh
Electronic Energy	-751.83954153	Eh
One Electron Energy	-1228.20936988	Eh
Two Electron Energy	476.36982835	Eh
Potential Energy	-911.59108349	Eh
Kinetic Energy	454.47217882	Eh
Virial Ratio	2.00582374

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37027	0.12265	-0.24763
y	-0.12422	0.06106	-0.06316
z	-1.10167	0.58891	-0.51275
μ [Debye]			1.45622

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11890468	Eh
Dispersion correction	-0.00634491	Eh
Final Single Point Energy	-457.07465576	Eh
Nuclear Repulsion	294.72063685	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF22_orca
O	0.060623	0.059144	-1.378860
H	-0.291966	1.572906	1.368025
H	0.116124	0.163531	-2.329676
H	-0.595489	1.443875	-0.830300
H	0.440121	-1.692449	-1.141076
H	1.393388	0.135009	-0.469615
O	-1.791487	-0.859576	0.444793
H	-1.280696	-0.594404	-0.348146
O	0.064421	0.950409	2.020401
H	0.849591	0.599236	1.559942
H	-1.284781	-0.439045	1.153853
H	2.040501	-0.966529	0.342246
O	0.558714	-2.588670	-0.754163
H	-0.162801	-2.598371	-0.118689
O	-1.106418	2.186092	-0.385026
H	-1.927071	1.742684	-0.156674
O	2.076501	-0.009506	0.251974

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	0.958138
H2	O9	0.969592
H4	O15	1.005089
H5	O13	0.983350
H6	O17	1.004101
O7	H11	0.967659
O7	H8	0.979784
O9	H10	0.975621
H12	O17	0.961945
O13	H14	0.961512
O15	H16	0.960326

Total SCF energy

	Value	Units
Total Energy	-457.11896784	Eh
Nuclear Repulsion	294.83125901	Eh
Electronic Energy	-751.95022685	Eh
One Electron Energy	-1228.45284060	Eh
Two Electron Energy	476.50261375	Eh
Potential Energy	-911.59220732	Eh
Kinetic Energy	454.47323948	Eh
Virial Ratio	2.00582153

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37870	0.12418	-0.25452
y	-0.12857	0.06188	-0.06670
z	-1.12180	0.59487	-0.52693
μ [Debye]			1.49705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11896784	Eh
Dispersion correction	-0.0063449	Eh
Final Single Point Energy	-457.07465944	Eh
Nuclear Repulsion	294.83125901	Eh

JOB |

Atomic coordinates [Å]

17
/6H2O/6Agua-solo/acidity/gas CONF22_orca
O	0.060623	0.059144	-1.378860
H	-0.291966	1.572906	1.368025
H	0.116124	0.163531	-2.329676
H	-0.595489	1.443875	-0.830300
H	0.440121	-1.692449	-1.141076
H	1.393388	0.135009	-0.469615
O	-1.791487	-0.859576	0.444793
H	-1.280696	-0.594404	-0.348146
O	0.064421	0.950409	2.020401
H	0.849591	0.599236	1.559942
H	-1.284781	-0.439045	1.153853
H	2.040501	-0.966529	0.342246
O	0.558714	-2.588670	-0.754163
H	-0.162801	-2.598371	-0.118689
O	-1.106418	2.186092	-0.385026
H	-1.927071	1.742684	-0.156674
O	2.076501	-0.009506	0.251974

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	0.958138
H2	O9	0.969592
H4	O15	1.005089
H5	O13	0.983350
H6	O17	1.004101
O7	H11	0.967659
O7	H8	0.979784
O9	H10	0.975621
H12	O17	0.961945
O13	H14	0.961512
O15	H16	0.960326

Total SCF energy

	Value	Units
Total Energy	-457.11897479	Eh
Nuclear Repulsion	294.83125901	Eh
Electronic Energy	-751.95023381	Eh
One Electron Energy	-1228.45317806	Eh
Two Electron Energy	476.50294426	Eh
Potential Energy	-911.59268341	Eh
Kinetic Energy	454.47370862	Eh
Virial Ratio	2.00582050

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37870	0.12415	-0.25454
y	-0.12857	0.06187	-0.06670
z	-1.12180	0.59482	-0.52697
μ [Debye]			1.49717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-457.11897479	Eh
Dispersion correction	-0.0063449	Eh
Final Single Point Energy	-457.0746664	Eh
Nuclear Repulsion	294.83125901	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License