/9H2O/9Agua-solo/basicity/gas CONF131

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF131_orca
O	-1.514268	-3.518078	-2.342468
H	-1.060361	-4.362684	-2.306227
H	-2.352142	-3.676885	-2.784395
H	1.323595	0.108905	-1.408128
H	2.369222	0.535941	2.462834
H	0.995865	-1.387490	1.653972
O	-0.373384	4.464482	0.471013
H	-0.259244	5.094963	1.185259
O	0.338675	0.358816	-1.488041
H	-0.250005	-0.489570	-1.223403
H	-0.394297	4.972097	-0.342642
H	0.160853	1.048860	-0.763981
O	1.913084	0.253627	1.666543
H	1.237913	0.932745	1.456990
O	2.733294	-0.284307	-0.949588
H	3.524171	0.089727	-1.344478
O	0.411364	-2.138898	1.454016
H	-0.053088	-2.348738	2.268165
O	-1.021578	-1.511278	-0.644992
H	-1.239762	-2.259529	-1.249241
H	-0.506186	-1.868912	0.130083
O	-2.264581	0.377281	1.148151
H	-3.174076	0.680656	1.110948
H	-2.185427	-0.352388	0.516202
O	-0.086709	1.791472	0.601151
H	-0.171281	2.770177	0.570263
H	-0.952840	1.414790	0.896766
H	2.771011	-0.130349	0.010735

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	H2	0.959533
O1	H3	0.960496
H4	O9	1.019269
H5	O13	0.960126
H6	O17	0.972748
O7	H11	0.959242
O7	H8	0.959522
O9	H12	1.015896
O9	H10	1.065991
O13	H14	0.980291
O15	H28	0.973317
O15	H16	0.959857
O17	H18	0.960514
O19	H20	0.986205
O19	H21	0.997132
O22	H24	0.968526
O22	H23	0.959480
O25	H26	0.982838
O25	H27	0.989677

Total SCF energy

	Value	Units
Total Energy	-686.92751882	Eh
Nuclear Repulsion	598.78647791	Eh
Electronic Energy	-1285.71399673	Eh
One Electron Energy	-2127.77597246	Eh
Two Electron Energy	842.06197573	Eh
Potential Energy	-1369.64905771	Eh
Kinetic Energy	682.72153889	Eh
Virial Ratio	2.00616061

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.41607	0.13444	-0.28163
y	1.00016	-0.03014	0.97002
z	0.84170	-0.63118	0.21052
μ [Debye]			2.62258

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92751882	Eh
Dispersion correction	-0.0099701	Eh
Final Single Point Energy	-686.86164151	Eh
Nuclear Repulsion	598.78647791	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF131_orca
O	-1.514488	-3.518829	-2.342123
H	-1.059221	-4.362623	-2.305099
H	-2.352849	-3.679551	-2.780318
H	1.324889	0.110469	-1.408915
H	2.369223	0.535049	2.461913
H	0.996016	-1.391538	1.655033
O	-0.372479	4.465407	0.472543
H	-0.259435	5.095136	1.187236
O	0.339469	0.358009	-1.488712
H	-0.246328	-0.491529	-1.223232
H	-0.395123	4.974184	-0.340382
H	0.159933	1.048874	-0.766202
O	1.910271	0.252957	1.667248
H	1.239777	0.935602	1.455172
O	2.734592	-0.284385	-0.950269
H	3.525337	0.089634	-1.345207
O	0.408871	-2.141079	1.454822
H	-0.054933	-2.350095	2.268431
O	-1.020591	-1.511824	-0.645029
H	-1.240568	-2.258598	-1.250587
H	-0.503084	-1.870846	0.127801
O	-2.264659	0.378559	1.146983
H	-3.173743	0.682876	1.112463
H	-2.187742	-0.351003	0.514798
O	-0.088583	1.792973	0.598672
H	-0.173348	2.771845	0.569931
H	-0.952893	1.415389	0.898661
H	2.771514	-0.129633	0.009874

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	H2	0.959493
O1	H3	0.959529
H4	O9	1.019164
H5	O13	0.960055
H6	O17	0.972952
O7	H11	0.959278
O7	H8	0.959231
O9	H12	1.015652
O9	H10	1.065529
O13	H14	0.980073
O15	H28	0.973235
O15	H16	0.959762
O17	H18	0.959563
O19	H20	0.986287
O19	H21	0.996984
O22	H24	0.968419
O22	H23	0.959288
O25	H26	0.982956
O25	H27	0.989745

Total SCF energy

	Value	Units
Total Energy	-686.92746024	Eh
Nuclear Repulsion	598.70438976	Eh
Electronic Energy	-1285.63185001	Eh
One Electron Energy	-2127.61794129	Eh
Two Electron Energy	841.98609128	Eh
Potential Energy	-1369.65465736	Eh
Kinetic Energy	682.72719712	Eh
Virial Ratio	2.00615218

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40707	0.13242	-0.27464
y	1.00358	-0.03115	0.97243
z	0.84595	-0.63165	0.21430
μ [Debye]			2.62554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92746024	Eh
Dispersion correction	-0.00996498	Eh
Final Single Point Energy	-686.86164159	Eh
Nuclear Repulsion	598.70438976	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF131_orca
O	-1.514488	-3.518829	-2.342123
H	-1.059221	-4.362623	-2.305099
H	-2.352849	-3.679551	-2.780318
H	1.324889	0.110469	-1.408915
H	2.369223	0.535049	2.461913
H	0.996016	-1.391538	1.655033
O	-0.372479	4.465407	0.472543
H	-0.259435	5.095136	1.187236
O	0.339469	0.358009	-1.488712
H	-0.246328	-0.491529	-1.223232
H	-0.395123	4.974184	-0.340382
H	0.159933	1.048874	-0.766202
O	1.910271	0.252957	1.667248
H	1.239777	0.935602	1.455172
O	2.734592	-0.284385	-0.950269
H	3.525337	0.089634	-1.345207
O	0.408871	-2.141079	1.454822
H	-0.054933	-2.350095	2.268431
O	-1.020591	-1.511824	-0.645029
H	-1.240568	-2.258598	-1.250587
H	-0.503084	-1.870846	0.127801
O	-2.264659	0.378559	1.146983
H	-3.173743	0.682876	1.112463
H	-2.187742	-0.351003	0.514798
O	-0.088583	1.792973	0.598672
H	-0.173348	2.771845	0.569931
H	-0.952893	1.415389	0.898661
H	2.771514	-0.129633	0.009874

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	H2	0.959493
O1	H3	0.959529
H4	O9	1.019164
H5	O13	0.960055
H6	O17	0.972952
O7	H11	0.959278
O7	H8	0.959231
O9	H12	1.015652
O9	H10	1.065529
O13	H14	0.980073
O15	H28	0.973235
O15	H16	0.959762
O17	H18	0.959563
O19	H20	0.986287
O19	H21	0.996984
O22	H24	0.968419
O22	H23	0.959288
O25	H26	0.982956
O25	H27	0.989745

Total SCF energy

	Value	Units
Total Energy	-686.92744445	Eh
Nuclear Repulsion	598.70438976	Eh
Electronic Energy	-1285.63183422	Eh
One Electron Energy	-2127.61705128	Eh
Two Electron Energy	841.98521706	Eh
Potential Energy	-1369.65362871	Eh
Kinetic Energy	682.72618425	Eh
Virial Ratio	2.00615365

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40707	0.13245	-0.27462
y	1.00358	-0.03116	0.97242
z	0.84595	-0.63169	0.21426
μ [Debye]			2.62548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92744445	Eh
Dispersion correction	-0.00996498	Eh
Final Single Point Energy	-686.8616258	Eh
Nuclear Repulsion	598.70438976	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-solo/basicity/gas CONF131_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497503
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H19O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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