/9H2O/9Agua-solo/basicity/gas CONF126

Title:	/9H2O/9Agua-solo/basicity/gas CONF126_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497493
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 CONF126_orca
O	1.637433	-1.310284	-1.921652
H	1.900555	-1.027282	-2.801946
H	1.890473	-2.260966	-1.845953
H	1.479331	1.334193	0.580665
H	2.322422	-0.276925	-0.595213
H	-1.245912	-1.230782	0.506471
O	-0.984446	-0.835421	-1.301703
H	-1.578957	-1.253514	-1.929893
O	0.726609	1.968231	0.818623
H	0.230089	1.629510	1.626523
H	-0.071601	-1.066602	-1.577711
H	-0.010073	1.995685	0.014169
O	2.548111	0.303778	0.155536
H	3.440012	0.628477	0.016285
O	2.235870	-3.907154	-1.711778
H	2.554276	-4.465724	-2.424914
O	-1.308733	-1.315386	1.474003
H	-2.128304	-1.779415	1.656778
O	-0.874798	1.017502	2.603377
H	-0.671037	0.958323	3.540332
H	-1.059733	0.097970	2.274914
O	-3.014098	2.227306	0.866622
H	-2.575790	2.021236	1.701425
H	-3.494590	3.046732	1.001313
O	-1.022996	1.929043	-0.873407
H	-1.109681	1.004480	-1.174780
H	-1.845375	2.130063	-0.361346
H	2.566392	-4.294902	-0.898517

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	0.986689
O1	H2	0.961374
H4	O9	1.012531
H5	O13	0.975590
H6	O17	0.973254
O7	H11	0.981280
O7	H8	0.960660
O9	H10	1.006959
O9	H12	1.091146
O13	H14	0.959327
O15	H28	0.959681
O15	H16	0.960180
O17	H18	0.959388
O19	H21	0.993795
O19	H20	0.960680
O22	H24	0.959413
O22	H23	0.965129
O25	H26	0.976297
O25	H27	0.989405

Total SCF energy

	Value	Units
Total Energy	-686.92743388	Eh
Nuclear Repulsion	594.03310047	Eh
Electronic Energy	-1280.96053434	Eh
One Electron Energy	-2118.00407092	Eh
Two Electron Energy	837.04353657	Eh
Potential Energy	-1369.67434117	Eh
Kinetic Energy	682.74690730	Eh
Virial Ratio	2.00612310

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.58975	0.28352	0.87327
y	-2.45956	0.44899	-2.01057
z	-0.76337	0.07054	-0.69284
μ [Debye]			5.84337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92743388	Eh
Dispersion correction	-0.00975883	Eh
Final Single Point Energy	-686.86350427	Eh
Nuclear Repulsion	594.03310047	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF126_orca
O	1.639986	-1.311078	-1.923277
H	1.903245	-1.026570	-2.803005
H	1.891886	-2.262362	-1.848967
H	1.479557	1.335557	0.574915
H	2.323360	-0.279593	-0.593960
H	-1.247619	-1.229780	0.506492
O	-0.984141	-0.834767	-1.303226
H	-1.580219	-1.250638	-1.931376
O	0.727034	1.968177	0.817615
H	0.232661	1.624242	1.624372
H	-0.072135	-1.068483	-1.578930
H	-0.011844	2.000671	0.015110
O	2.548219	0.302626	0.156019
H	3.439903	0.629221	0.016463
O	2.237925	-3.905411	-1.709318
H	2.550637	-4.468665	-2.420873
O	-1.308512	-1.316028	1.473953
H	-2.127964	-1.780244	1.656775
O	-0.874554	1.016474	2.602986
H	-0.669037	0.956283	3.539457
H	-1.060891	0.097170	2.274071
O	-3.014838	2.226741	0.867922
H	-2.576590	2.020513	1.702802
H	-3.497084	3.045491	1.003037
O	-1.023669	1.931460	-0.872872
H	-1.110329	1.006874	-1.173819
H	-1.845663	2.132333	-0.359916
H	2.566137	-4.292044	-0.894228

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	0.986872
O1	H2	0.961338
H4	O9	1.012621
H5	O13	0.975710
H6	O17	0.973205
O7	H11	0.981015
O7	H8	0.960640
O9	H10	1.006754
O9	H12	1.091334
O13	H14	0.959813
O15	H28	0.959990
O15	H16	0.959872
O17	H18	0.959386
O19	H21	0.993995
O19	H20	0.960645
O22	H24	0.959775
O22	H23	0.965203
O25	H26	0.976186
O25	H27	0.989519

Total SCF energy

	Value	Units
Total Energy	-686.92741104	Eh
Nuclear Repulsion	593.95326068	Eh
Electronic Energy	-1280.88067172	Eh
One Electron Energy	-2117.84854733	Eh
Two Electron Energy	836.96787561	Eh
Potential Energy	-1369.67227178	Eh
Kinetic Energy	682.74486074	Eh
Virial Ratio	2.00612608

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.57818	0.28392	0.86211
y	-2.46105	0.44798	-2.01307
z	-0.76384	0.07002	-0.69382
μ [Debye]			5.83899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92741104	Eh
Dispersion correction	-0.00975529	Eh
Final Single Point Energy	-686.86350928	Eh
Nuclear Repulsion	593.95326068	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF126_orca
O	1.642695	-1.312542	-1.925382
H	1.907978	-1.027231	-2.804198
H	1.894446	-2.264066	-1.850300
H	1.478873	1.332265	0.575538
H	2.324534	-0.280813	-0.595176
H	-1.248611	-1.230765	0.505887
O	-0.984736	-0.832981	-1.305410
H	-1.582168	-1.246241	-1.933936
O	0.727981	1.968229	0.815116
H	0.232826	1.627548	1.622460
H	-0.073454	-1.067120	-1.582002
H	-0.010885	1.999622	0.012290
O	2.548500	0.301302	0.155292
H	3.439572	0.630550	0.015938
O	2.239370	-3.903764	-1.704943
H	2.545718	-4.472875	-2.414369
O	-1.308925	-1.317553	1.473256
H	-2.128694	-1.781411	1.655670
O	-0.873477	1.013800	2.601505
H	-0.665769	0.953227	3.537459
H	-1.058527	0.094153	2.272412
O	-3.015935	2.225666	0.870806
H	-2.577021	2.020067	1.705552
H	-3.500654	3.043164	1.006316
O	-1.025507	1.935898	-0.871961
H	-1.112427	1.012217	-1.175108
H	-1.846638	2.135183	-0.356738
H	2.566408	-4.287366	-0.887758

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	0.987124
O1	H2	0.961299
H4	O9	1.012762
H5	O13	0.975818
H6	O17	0.973125
O7	H11	0.980693
O7	H8	0.960601
O9	H10	1.006502
O9	H12	1.091530
O13	H14	0.960121
O15	H28	0.960154
O15	H16	0.959699
O17	H18	0.959406
O19	H21	0.994131
O19	H20	0.960636
O22	H24	0.960010
O22	H23	0.965255
O25	H26	0.976033
O25	H27	0.989659

Total SCF energy

	Value	Units
Total Energy	-686.92736962	Eh
Nuclear Repulsion	593.84841161	Eh
Electronic Energy	-1280.77578123	Eh
One Electron Energy	-2117.64236900	Eh
Two Electron Energy	836.86658777	Eh
Potential Energy	-1369.66919745	Eh
Kinetic Energy	682.74182784	Eh
Virial Ratio	2.00613049

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.57172	0.28234	0.85406
y	-2.46071	0.44754	-2.01317
z	-0.75993	0.06908	-0.69084
μ [Debye]			5.82928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92736962	Eh
Dispersion correction	-0.00975031	Eh
Final Single Point Energy	-686.86351596	Eh
Nuclear Repulsion	593.84841161	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF126_orca
O	1.643981	-1.312806	-1.927324
H	1.913249	-1.029189	-2.805449
H	1.896314	-2.264023	-1.848436
H	1.479085	1.331349	0.572455
H	2.324799	-0.281514	-0.597849
H	-1.247500	-1.232946	0.504311
O	-0.985744	-0.830031	-1.308026
H	-1.583156	-1.242167	-1.937248
O	0.729132	1.968201	0.813327
H	0.234856	1.626886	1.620637
H	-0.074675	-1.063616	-1.585117
H	-0.011446	2.001810	0.011661
O	2.547752	0.299763	0.153550
H	3.438323	0.629595	0.015243
O	2.239628	-3.902618	-1.698942
H	2.540035	-4.477673	-2.406405
O	-1.308952	-1.319125	1.471608
H	-2.129097	-1.782631	1.653532
O	-0.871503	1.011600	2.600270
H	-0.662467	0.949201	3.535819
H	-1.059421	0.092793	2.270343
O	-3.016182	2.224511	0.873879
H	-2.577034	2.018450	1.708345
H	-3.503445	3.039906	1.010834
O	-1.027450	1.940374	-0.870542
H	-1.113013	1.017755	-1.176976
H	-1.848803	2.136511	-0.354366
H	2.568223	-4.282207	-0.880928

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	0.987274
O1	H2	0.961274
H4	O9	1.012931
H5	O13	0.975803
H6	O17	0.973071
O7	H11	0.980504
O7	H8	0.960561
O9	H10	1.006257
O9	H12	1.091904
O13	H14	0.959706
O15	H28	0.959797
O15	H16	0.959915
O17	H18	0.959464
O19	H21	0.994169
O19	H20	0.960646
O22	H23	0.965218
O22	H24	0.959714
O25	H26	0.975935
O25	H27	0.989711

Total SCF energy

	Value	Units
Total Energy	-686.92733968	Eh
Nuclear Repulsion	593.82095904	Eh
Electronic Energy	-1280.74829872	Eh
One Electron Energy	-2117.58945655	Eh
Two Electron Energy	836.84115782	Eh
Potential Energy	-1369.67048607	Eh
Kinetic Energy	682.74314639	Eh
Virial Ratio	2.00612850

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.56994	0.28049	0.85043
y	-2.46538	0.44830	-2.01708
z	-0.75870	0.06839	-0.69031
μ [Debye]			5.83417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92733968	Eh
Dispersion correction	-0.00974761	Eh
Final Single Point Energy	-686.86351893	Eh
Nuclear Repulsion	593.82095904	Eh

JOB |

Atomic coordinates [Å]

28
/9H2O/9Agua-solo/basicity/gas CONF126_orca
O	1.643981	-1.312806	-1.927324
H	1.913249	-1.029189	-2.805449
H	1.896314	-2.264023	-1.848436
H	1.479085	1.331349	0.572455
H	2.324799	-0.281514	-0.597849
H	-1.247500	-1.232946	0.504311
O	-0.985744	-0.830031	-1.308026
H	-1.583156	-1.242167	-1.937248
O	0.729132	1.968201	0.813327
H	0.234856	1.626886	1.620637
H	-0.074675	-1.063616	-1.585117
H	-0.011446	2.001810	0.011661
O	2.547752	0.299763	0.153550
H	3.438323	0.629595	0.015243
O	2.239628	-3.902618	-1.698942
H	2.540035	-4.477673	-2.406405
O	-1.308952	-1.319125	1.471608
H	-2.129097	-1.782631	1.653532
O	-0.871503	1.011600	2.600270
H	-0.662467	0.949201	3.535819
H	-1.059421	0.092793	2.270343
O	-3.016182	2.224511	0.873879
H	-2.577034	2.018450	1.708345
H	-3.503445	3.039906	1.010834
O	-1.027450	1.940374	-0.870542
H	-1.113013	1.017755	-1.176976
H	-1.848803	2.136511	-0.354366
H	2.568223	-4.282207	-0.880928

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	0.987274
O1	H2	0.961274
H4	O9	1.012931
H5	O13	0.975803
H6	O17	0.973071
O7	H11	0.980504
O7	H8	0.960561
O9	H10	1.006257
O9	H12	1.091904
O13	H14	0.959706
O15	H28	0.959797
O15	H16	0.959915
O17	H18	0.959464
O19	H21	0.994169
O19	H20	0.960646
O22	H23	0.965218
O22	H24	0.959714
O25	H26	0.975935
O25	H27	0.989711

Total SCF energy

	Value	Units
Total Energy	-686.92734886	Eh
Nuclear Repulsion	593.82095904	Eh
Electronic Energy	-1280.74830790	Eh
One Electron Energy	-2117.59000317	Eh
Two Electron Energy	836.84169527	Eh
Potential Energy	-1369.67105685	Eh
Kinetic Energy	682.74370799	Eh
Virial Ratio	2.00612769

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.56994	0.28050	0.85044
y	-2.46538	0.44836	-2.01701
z	-0.75870	0.06837	-0.69033
μ [Debye]			5.83406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-686.92734886	Eh
Dispersion correction	-0.00974761	Eh
Final Single Point Energy	-686.8635281	Eh
Nuclear Repulsion	593.82095904	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