/9H2O/9Agua-solo/basicity/gas CONF162

Title:	/9H2O/9Agua-solo/basicity/gas CONF162_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497548
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 CONF162_orca
O	-2.628421	1.092419	-1.647310
H	-1.787281	1.231505	-2.101476
H	-3.201951	0.635579	-2.266079
H	1.211143	0.497017	0.712622
H	-0.826966	-3.047943	0.026352
H	4.802592	1.147767	1.707224
O	-3.399161	0.381850	2.788570
H	-3.755428	1.243222	3.018650
O	0.417898	1.225114	0.546416
H	-0.495586	0.784001	0.716521
H	-4.030345	-0.266689	3.105258
H	0.428941	1.429323	-0.428445
O	-0.894096	-2.282345	-0.547820
H	-1.303233	-1.570044	-0.020711
O	2.146853	-0.468762	0.762040
H	2.132648	-0.914321	-0.104466
O	4.647702	0.319008	1.246875
H	5.263838	-0.315103	1.622910
O	-1.821820	0.048886	0.650578
H	-2.415119	0.154490	1.430282
H	-2.282305	0.423314	-0.142016
O	1.237953	-1.329659	-1.730621
H	1.594751	-1.920406	-2.398794
H	0.438815	-1.778089	-1.339349
O	0.323017	1.191428	-2.101737
H	0.829888	1.756574	-2.690596
H	0.686825	0.279824	-2.179466
H	3.070963	-0.183578	0.960241

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	0.965986
O1	H3	0.959434
H4	O9	1.089489
H5	O13	0.959333
H6	O17	0.960601
O7	H11	0.958795
O7	H8	0.960117
O9	H12	0.996081
O9	H10	1.028576
O13	H14	0.976017
O15	H28	0.987215
O15	H16	0.974452
O17	H18	0.960793
O19	H21	0.990176
O19	H20	0.985441
O22	H23	0.960595
O22	H24	0.996396
O25	H27	0.984591
O25	H26	0.960762

Total SCF energy

	Value	Units
Total Energy	-686.92732154	Eh
Nuclear Repulsion	592.72485266	Eh
Electronic Energy	-1279.65217421	Eh
One Electron Energy	-2115.61786533	Eh
Two Electron Energy	835.96569113	Eh
Potential Energy	-1369.65378212	Eh
Kinetic Energy	682.72646058	Eh
Virial Ratio	2.00615307

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.24735	0.26320	0.51055
y	-0.65284	0.41870	-0.23414
z	-0.24953	0.47970	0.23017
μ [Debye]			1.54290

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92732154	Eh
Dispersion correction	-0.00984218	Eh
Final Single Point Energy	-686.86173515	Eh
Nuclear Repulsion	592.72485266	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF162_orca
O	-2.628937	1.092736	-1.648326
H	-1.787848	1.232222	-2.102536
H	-3.202813	0.635494	-2.266571
H	1.211704	0.496411	0.712654
H	-0.828647	-3.049016	0.024406
H	4.807823	1.147548	1.705791
O	-3.397860	0.381405	2.789104
H	-3.751772	1.242563	3.020674
O	0.417241	1.223422	0.546737
H	-0.496389	0.782462	0.716594
H	-4.032695	-0.266382	3.102838
H	0.428115	1.428903	-0.427712
O	-0.895353	-2.282723	-0.548673
H	-1.303498	-1.570767	-0.020733
O	2.149268	-0.467284	0.761849
H	2.134094	-0.915238	-0.103272
O	4.650774	0.318932	1.247275
H	5.262042	-0.315469	1.628746
O	-1.823905	0.049428	0.649263
H	-2.416636	0.154800	1.429471
H	-2.283084	0.426143	-0.143009
O	1.235067	-1.328642	-1.733006
H	1.593463	-1.920150	-2.399599
H	0.445674	-1.783865	-1.329291
O	0.321171	1.192694	-2.102715
H	0.827417	1.758868	-2.691061
H	0.684446	0.281362	-2.181919
H	3.073254	-0.181481	0.958676

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	0.966020
O1	H3	0.959495
H4	O9	1.089608
H5	O13	0.959205
H6	O17	0.959951
O7	H11	0.959725
O7	H8	0.959412
O9	H12	0.995938
O9	H10	1.028599
O13	H14	0.975799
O15	H28	0.987003
O15	H16	0.974334
O17	H18	0.960017
O19	H21	0.990179
O19	H20	0.985473
O22	H23	0.960560
O22	H24	0.996672
O25	H27	0.984260
O25	H26	0.960723

Total SCF energy

	Value	Units
Total Energy	-686.92727998	Eh
Nuclear Repulsion	592.61990461	Eh
Electronic Energy	-1279.54718459	Eh
One Electron Energy	-2115.40816809	Eh
Two Electron Energy	835.86098350	Eh
Potential Energy	-1369.65603185	Eh
Kinetic Energy	682.72875187	Eh
Virial Ratio	2.00614963

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.25368	0.26162	0.51530
y	-0.65807	0.42051	-0.23756
z	-0.23542	0.47905	0.24363
μ [Debye]			1.56960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92727998	Eh
Dispersion correction	-0.00983769	Eh
Final Single Point Energy	-686.86173507	Eh
Nuclear Repulsion	592.61990461	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF162_orca
O	-2.629310	1.093414	-1.648854
H	-1.788055	1.232384	-2.102973
H	-3.203452	0.635828	-2.266631
H	1.212068	0.495857	0.712799
H	-0.827251	-3.050061	0.026111
H	4.812763	1.147827	1.704384
O	-3.396950	0.380907	2.789490
H	-3.748739	1.242224	3.022642
O	0.416789	1.222042	0.546822
H	-0.497139	0.781527	0.716396
H	-4.034595	-0.265927	3.100661
H	0.427667	1.428313	-0.427323
O	-0.894711	-2.284030	-0.547096
H	-1.304933	-1.572516	-0.020316
O	2.151394	-0.465985	0.762313
H	2.137057	-0.914186	-0.102469
O	4.653343	0.318594	1.248277
H	5.261233	-0.316169	1.633877
O	-1.825185	0.049591	0.648449
H	-2.418108	0.155461	1.428470
H	-2.283566	0.425570	-0.144733
O	1.235591	-1.330270	-1.730731
H	1.592931	-1.919799	-2.399592
H	0.438726	-1.780248	-1.336268
O	0.320209	1.192611	-2.103329
H	0.825907	1.759164	-2.691741
H	0.683522	0.281398	-2.182330
H	3.074906	-0.179144	0.959353

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	0.966047
O1	H3	0.959517
H4	O9	1.089661
H5	O13	0.959125
H6	O17	0.959727
O7	H11	0.960111
O7	H8	0.959157
O9	H12	0.995803
O9	H10	1.028627
O13	H14	0.975721
O15	H28	0.986903
O15	H16	0.974134
O17	H18	0.959761
O19	H21	0.990258
O19	H20	0.985494
O22	H23	0.960527
O22	H24	0.996532
O25	H27	0.984148
O25	H26	0.960698

Total SCF energy

	Value	Units
Total Energy	-686.92726585	Eh
Nuclear Repulsion	592.53927609	Eh
Electronic Energy	-1279.46654194	Eh
One Electron Energy	-2115.24941529	Eh
Two Electron Energy	835.78287335	Eh
Potential Energy	-1369.65809546	Eh
Kinetic Energy	682.73082961	Eh
Virial Ratio	2.00614655

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.24414	0.26342	0.50756
y	-0.65011	0.41934	-0.23077
z	-0.24528	0.48129	0.23601
μ [Debye]			1.53893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92726585	Eh
Dispersion correction	-0.00983488	Eh
Final Single Point Energy	-686.86174542	Eh
Nuclear Repulsion	592.53927609	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF162_orca
O	-2.629784	1.093929	-1.649223
H	-1.788411	1.232636	-2.103192
H	-3.203888	0.636502	-2.267051
H	1.212795	0.496195	0.712421
H	-0.827704	-3.050837	0.026982
H	4.817809	1.149395	1.701179
O	-3.397009	0.379851	2.789308
H	-3.745374	1.242350	3.025670
O	0.416260	1.221024	0.546614
H	-0.497437	0.779779	0.715865
H	-4.036987	-0.264947	3.097804
H	0.426942	1.427946	-0.427226
O	-0.894725	-2.284956	-0.546630
H	-1.306373	-1.573389	-0.020980
O	2.152871	-0.464597	0.762169
H	2.138912	-0.912780	-0.102610
O	4.655852	0.317507	1.249601
H	5.260667	-0.318088	1.640283
O	-1.825793	0.049330	0.647693
H	-2.418654	0.155319	1.427764
H	-2.284300	0.424637	-0.145845
O	1.235160	-1.330071	-1.730653
H	1.592015	-1.919766	-2.399581
H	0.438467	-1.779953	-1.335888
O	0.318167	1.193155	-2.104035
H	0.823705	1.759745	-2.692547
H	0.682517	0.282273	-2.181978
H	3.076413	-0.177817	0.959746

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	0.966041
O1	H3	0.959451
H4	O9	1.089650
H5	O13	0.959216
H6	O17	0.960307
O7	H11	0.959430
O7	H8	0.959755
O9	H12	0.995638
O9	H10	1.028681
O13	H14	0.975751
O15	H28	0.987020
O15	H16	0.974118
O17	H18	0.960424
O19	H21	0.990347
O19	H20	0.985509
O22	H23	0.960495
O22	H24	0.996470
O25	H27	0.984140
O25	H26	0.960697

Total SCF energy

	Value	Units
Total Energy	-686.92726767	Eh
Nuclear Repulsion	592.46637288	Eh
Electronic Energy	-1279.39364055	Eh
One Electron Energy	-2115.10605185	Eh
Two Electron Energy	835.71241129	Eh
Potential Energy	-1369.65531680	Eh
Kinetic Energy	682.72804913	Eh
Virial Ratio	2.00615065

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.24459	0.26380	0.50838
y	-0.64573	0.41890	-0.22684
z	-0.24400	0.48184	0.23783
μ [Debye]			1.53873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92726767	Eh
Dispersion correction	-0.00983288	Eh
Final Single Point Energy	-686.86174973	Eh
Nuclear Repulsion	592.46637288	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF162_orca
O	-2.629784	1.093929	-1.649223
H	-1.788411	1.232636	-2.103192
H	-3.203888	0.636502	-2.267051
H	1.212795	0.496195	0.712421
H	-0.827704	-3.050837	0.026982
H	4.817809	1.149395	1.701179
O	-3.397009	0.379851	2.789308
H	-3.745374	1.242350	3.025670
O	0.416260	1.221024	0.546614
H	-0.497437	0.779779	0.715865
H	-4.036987	-0.264947	3.097804
H	0.426942	1.427946	-0.427226
O	-0.894725	-2.284956	-0.546630
H	-1.306373	-1.573389	-0.020980
O	2.152871	-0.464597	0.762169
H	2.138912	-0.912780	-0.102610
O	4.655852	0.317507	1.249601
H	5.260667	-0.318088	1.640283
O	-1.825793	0.049330	0.647693
H	-2.418654	0.155319	1.427764
H	-2.284300	0.424637	-0.145845
O	1.235160	-1.330071	-1.730653
H	1.592015	-1.919766	-2.399581
H	0.438467	-1.779953	-1.335888
O	0.318167	1.193155	-2.104035
H	0.823705	1.759745	-2.692547
H	0.682517	0.282273	-2.181978
H	3.076413	-0.177817	0.959746

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	0.966041
O1	H3	0.959451
H4	O9	1.089650
H5	O13	0.959216
H6	O17	0.960307
O7	H11	0.959430
O7	H8	0.959755
O9	H12	0.995638
O9	H10	1.028681
O13	H14	0.975751
O15	H28	0.987020
O15	H16	0.974118
O17	H18	0.960424
O19	H21	0.990347
O19	H20	0.985509
O22	H23	0.960495
O22	H24	0.996470
O25	H27	0.984140
O25	H26	0.960697

Total SCF energy

	Value	Units
Total Energy	-686.92725792	Eh
Nuclear Repulsion	592.46637288	Eh
Electronic Energy	-1279.39363080	Eh
One Electron Energy	-2115.10547069	Eh
Two Electron Energy	835.71183989	Eh
Potential Energy	-1369.65469396	Eh
Kinetic Energy	682.72743604	Eh
Virial Ratio	2.00615154

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.24459	0.26377	0.50836
y	-0.64573	0.41888	-0.22685
z	-0.24400	0.48180	0.23780
μ [Debye]			1.53866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92725792	Eh
Dispersion correction	-0.00983288	Eh
Final Single Point Energy	-686.86173998	Eh
Nuclear Repulsion	592.46637288	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