/9H2O/9Agua-solo/basicity/gas CONF118

Title:	/9H2O/9Agua-solo/basicity/gas CONF118_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497483
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF118_orca
O	-1.927450	1.203203	0.436332
H	-2.212793	0.426412	-0.081567
H	-2.692627	1.774830	0.536012
H	3.057538	1.782568	0.723845
H	-1.984147	-1.754540	0.194803
H	-1.240288	-0.051197	1.902102
O	-4.076371	-2.744998	-1.843298
H	-4.862758	-2.391830	-2.262499
O	2.112154	1.522373	0.924312
H	1.993192	0.478152	1.025410
H	-3.997438	-3.656810	-2.131574
H	1.455853	1.799898	0.162601
O	-2.104578	-1.329772	-0.662823
H	-2.820215	-1.819705	-1.123750
O	4.570194	2.194809	0.385008
H	5.282247	1.824341	0.912992
O	-0.901065	-0.932693	2.116803
H	-1.101285	-1.091021	3.042306
O	1.638182	-0.898047	1.012616
H	0.824930	-1.021642	1.542542
H	1.375742	-1.106660	0.096812
O	0.448645	-0.888740	-1.542722
H	-0.482644	-1.135381	-1.367346
H	0.721159	-1.358935	-2.333952
O	0.427285	1.928993	-0.864568
H	0.479069	1.123844	-1.404910
H	-0.446629	1.875964	-0.430864
H	4.777719	3.124882	0.262489

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	0.960307
O1	H2	0.976240
H4	O9	1.000819
H5	O13	0.964600
H6	O17	0.968609
O7	H11	0.959549
O7	H8	0.958573
O9	H12	1.043051
O9	H10	1.055827
O13	H14	0.982153
O15	H28	0.960788
O15	H16	0.960746
O17	H18	0.960058
O19	H20	0.978507
O19	H21	0.975239
O22	H24	0.959892
O22	H23	0.979228
O25	H26	0.971039
O25	H27	0.977055

Total SCF energy

	Value	Units
Total Energy	-686.92765522	Eh
Nuclear Repulsion	585.52013638	Eh
Electronic Energy	-1272.44779160	Eh
One Electron Energy	-2101.24762144	Eh
Two Electron Energy	828.79982983	Eh
Potential Energy	-1369.64576221	Eh
Kinetic Energy	682.71810699	Eh
Virial Ratio	2.00616587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.87625	0.99900	-0.87725
y	-1.06977	0.58202	-0.48775
z	-0.54068	0.23689	-0.30378
μ [Debye]			2.66555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92765522	Eh
Dispersion correction	-0.00976528	Eh
Final Single Point Energy	-686.86262821	Eh
Nuclear Repulsion	585.52013638	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF118_orca
O	-1.928589	1.201432	0.436320
H	-2.213625	0.426297	-0.084064
H	-2.692902	1.774194	0.535720
H	3.054158	1.786395	0.722884
H	-1.980434	-1.755734	0.192945
H	-1.238279	-0.048094	1.901761
O	-4.076321	-2.742980	-1.838559
H	-4.861224	-2.386427	-2.259745
O	2.111253	1.520428	0.926523
H	1.997365	0.474421	1.018481
H	-3.997037	-3.651717	-2.135289
H	1.448713	1.802074	0.171454
O	-2.104822	-1.329187	-0.663031
H	-2.819336	-1.820825	-1.123806
O	4.568601	2.195544	0.385882
H	5.280980	1.824679	0.913077
O	-0.901007	-0.930315	2.116009
H	-1.098389	-1.087649	3.042194
O	1.637780	-0.899703	1.010316
H	0.824950	-1.020859	1.541488
H	1.372925	-1.107722	0.094857
O	0.446545	-0.886524	-1.544720
H	-0.480110	-1.145748	-1.362572
H	0.723304	-1.359645	-2.332631
O	0.428365	1.926148	-0.864088
H	0.481691	1.120486	-1.403629
H	-0.447363	1.873868	-0.433844
H	4.776411	3.125466	0.263150

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	0.960266
O1	H2	0.976155
H4	O9	1.000638
H5	O13	0.964422
H6	O17	0.968488
O7	H11	0.959238
O7	H8	0.959479
O9	H12	1.043270
O9	H10	1.056200
O13	H14	0.982116
O15	H28	0.960730
O15	H16	0.960708
O17	H18	0.959965
O19	H20	0.978527
O19	H21	0.975441
O22	H24	0.959814
O22	H23	0.979318
O25	H26	0.971102
O25	H27	0.977109

Total SCF energy

	Value	Units
Total Energy	-686.92772208	Eh
Nuclear Repulsion	585.69766845	Eh
Electronic Energy	-1272.62539053	Eh
One Electron Energy	-2101.60206005	Eh
Two Electron Energy	828.97666951	Eh
Potential Energy	-1369.64673068	Eh
Kinetic Energy	682.71900859	Eh
Virial Ratio	2.00616463

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86291	0.99296	-0.86995
y	-1.06903	0.57959	-0.48943
z	-0.54840	0.23531	-0.31309
μ [Debye]			2.65904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92772208	Eh
Dispersion correction	-0.00977115	Eh
Final Single Point Energy	-686.86262841	Eh
Nuclear Repulsion	585.69766845	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF118_orca
O	-1.929612	1.200474	0.435458
H	-2.214144	0.424388	-0.083800
H	-2.694157	1.772878	0.534843
H	3.053760	1.783649	0.724601
H	-1.979890	-1.755705	0.194027
H	-1.238152	-0.047194	1.900017
O	-4.076301	-2.741396	-1.835281
H	-4.859852	-2.381966	-2.257229
O	2.109796	1.520742	0.926476
H	1.993390	0.475209	1.023553
H	-3.996925	-3.648012	-2.138426
H	1.451056	1.798798	0.166832
O	-2.102785	-1.331224	-0.663089
H	-2.818963	-1.821654	-1.122759
O	4.567432	2.196446	0.386907
H	5.280574	1.825971	0.913306
O	-0.899004	-0.928282	2.115923
H	-1.096234	-1.084709	3.042252
O	1.638890	-0.899656	1.009376
H	0.825916	-1.022610	1.539937
H	1.374479	-1.106664	0.093470
O	0.447861	-0.889891	-1.543459
H	-0.481883	-1.141269	-1.366717
H	0.724340	-1.360903	-2.332651
O	0.427416	1.924153	-0.864456
H	0.479689	1.117543	-1.402817
H	-0.447701	1.872750	-0.433002
H	4.774596	3.126432	0.263773

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	0.960236
O1	H2	0.976164
H4	O9	1.000471
H5	O13	0.964331
H6	O17	0.968480
O7	H11	0.959245
O7	H8	0.959782
O9	H12	1.043222
O9	H10	1.056463
O13	H14	0.982206
O15	H28	0.960704
O15	H16	0.960687
O17	H18	0.959924
O19	H20	0.978539
O19	H21	0.975525
O22	H24	0.959748
O22	H23	0.979210
O25	H26	0.971177
O25	H27	0.977049

Total SCF energy

	Value	Units
Total Energy	-686.92777604	Eh
Nuclear Repulsion	585.80823621	Eh
Electronic Energy	-1272.73601224	Eh
One Electron Energy	-2101.81971331	Eh
Two Electron Energy	829.08370107	Eh
Potential Energy	-1369.64791356	Eh
Kinetic Energy	682.72013752	Eh
Virial Ratio	2.00616305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86777	0.99076	-0.87701
y	-1.06009	0.57630	-0.48379
z	-0.55666	0.23485	-0.32181
μ [Debye]			2.67404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92777604	Eh
Dispersion correction	-0.00977499	Eh
Final Single Point Energy	-686.86264595	Eh
Nuclear Repulsion	585.80823621	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF118_orca
O	-1.930942	1.200004	0.434007
H	-2.215177	0.421712	-0.082207
H	-2.696294	1.771223	0.533963
H	3.052006	1.783999	0.727024
H	-1.978291	-1.755770	0.194789
H	-1.237356	-0.046079	1.897374
O	-4.076862	-2.738025	-1.832605
H	-4.859289	-2.375671	-2.253108
O	2.108149	1.519461	0.926924
H	1.993832	0.473176	1.022173
H	-3.997283	-3.642800	-2.142134
H	1.451302	1.796063	0.164929
O	-2.100190	-1.332763	-0.663335
H	-2.817564	-1.822774	-1.122216
O	4.565712	2.198030	0.388221
H	5.279211	1.827621	0.914179
O	-0.896843	-0.926147	2.115849
H	-1.093874	-1.080420	3.042606
O	1.639559	-0.900819	1.007989
H	0.826584	-1.022113	1.538988
H	1.374168	-1.107382	0.092177
O	0.448982	-0.891210	-1.543819
H	-0.480765	-1.143076	-1.366698
H	0.726130	-1.362546	-2.332623
O	0.426389	1.921442	-0.864773
H	0.478546	1.114167	-1.402299
H	-0.448795	1.870883	-0.433513
H	4.772529	3.128110	0.265171

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	0.960232
O1	H2	0.976220
H4	O9	1.000403
H5	O13	0.964454
H6	O17	0.968607
O7	H11	0.959562
O7	H8	0.959331
O9	H12	1.043357
O9	H10	1.056813
O13	H14	0.982501
O15	H28	0.960710
O15	H16	0.960685
O17	H18	0.959948
O19	H20	0.978571
O19	H21	0.975609
O22	H24	0.959781
O22	H23	0.979407
O25	H26	0.971261
O25	H27	0.976979

Total SCF energy

	Value	Units
Total Energy	-686.92783567	Eh
Nuclear Repulsion	585.94035520	Eh
Electronic Energy	-1272.86819087	Eh
One Electron Energy	-2102.08076440	Eh
Two Electron Energy	829.21257352	Eh
Potential Energy	-1369.64812069	Eh
Kinetic Energy	682.72028502	Eh
Virial Ratio	2.00616292

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86846	0.98618	-0.88228
y	-1.05650	0.57327	-0.48323
z	-0.55824	0.23360	-0.32464
μ [Debye]			2.68676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92783567	Eh
Dispersion correction	-0.00977979	Eh
Final Single Point Energy	-686.8626499	Eh
Nuclear Repulsion	585.9403552	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF118_orca
O	-1.930942	1.200004	0.434007
H	-2.215177	0.421712	-0.082207
H	-2.696294	1.771223	0.533963
H	3.052006	1.783999	0.727024
H	-1.978291	-1.755770	0.194789
H	-1.237356	-0.046079	1.897374
O	-4.076862	-2.738025	-1.832605
H	-4.859289	-2.375671	-2.253108
O	2.108149	1.519461	0.926924
H	1.993832	0.473176	1.022173
H	-3.997283	-3.642800	-2.142134
H	1.451302	1.796063	0.164929
O	-2.100190	-1.332763	-0.663335
H	-2.817564	-1.822774	-1.122216
O	4.565712	2.198030	0.388221
H	5.279211	1.827621	0.914179
O	-0.896843	-0.926147	2.115849
H	-1.093874	-1.080420	3.042606
O	1.639559	-0.900819	1.007989
H	0.826584	-1.022113	1.538988
H	1.374168	-1.107382	0.092177
O	0.448982	-0.891210	-1.543819
H	-0.480765	-1.143076	-1.366698
H	0.726130	-1.362546	-2.332623
O	0.426389	1.921442	-0.864773
H	0.478546	1.114167	-1.402299
H	-0.448795	1.870883	-0.433513
H	4.772529	3.128110	0.265171

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	0.960232
O1	H2	0.976220
H4	O9	1.000403
H5	O13	0.964454
H6	O17	0.968607
O7	H11	0.959562
O7	H8	0.959331
O9	H12	1.043357
O9	H10	1.056813
O13	H14	0.982501
O15	H28	0.960710
O15	H16	0.960685
O17	H18	0.959948
O19	H20	0.978571
O19	H21	0.975609
O22	H24	0.959781
O22	H23	0.979407
O25	H26	0.971261
O25	H27	0.976979

Total SCF energy

	Value	Units
Total Energy	-686.92783285	Eh
Nuclear Repulsion	585.94035520	Eh
Electronic Energy	-1272.86818806	Eh
One Electron Energy	-2102.08070116	Eh
Two Electron Energy	829.21251310	Eh
Potential Energy	-1369.64793927	Eh
Kinetic Energy	682.72010642	Eh
Virial Ratio	2.00616318

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.86846	0.98613	-0.88233
y	-1.05650	0.57323	-0.48328
z	-0.55824	0.23362	-0.32461
μ [Debye]			2.68691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92783285	Eh
Dispersion correction	-0.00977979	Eh
Final Single Point Energy	-686.86264708	Eh
Nuclear Repulsion	585.9403552	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