/9H2O/9Agua-BF3/gas CONF43

Title:	/9H2O/9Agua-BF3/gas CONF43_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498090
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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]

31
/9H2O/9Agua-BF3/gas CONF43_orca
B	-0.882762	-0.813484	1.028275
F	-1.934862	-1.499761	0.408391
F	-1.079416	-0.768376	2.400464
F	0.331750	-1.465333	0.751591
O	-0.842867	0.571297	0.483479
H	-1.402321	0.790584	-0.362006
H	0.091774	1.072354	0.439397
H	0.036501	0.248532	3.700832
H	-0.043872	3.336872	-2.525000
H	1.009528	-1.730471	-1.167485
O	1.337244	1.707405	0.322791
H	1.719401	1.482977	-0.545367
O	1.932203	0.908121	-2.279198
H	1.605216	-0.034183	-2.270798
H	1.921875	1.301634	1.015363
H	2.783305	0.904089	-2.721496
O	-0.198977	2.505859	-2.980511
H	0.614761	1.981853	-2.850021
O	0.813706	0.533622	4.197316
H	0.898315	-0.093168	4.917695
O	1.028498	-1.541583	-2.112930
H	0.100715	-1.636426	-2.387526
O	-2.055585	1.118658	-1.640135
H	-1.442006	1.663391	-2.190295
H	-2.193667	0.293953	-2.124779
O	-1.797340	-1.712875	-2.321488
H	-2.314903	-2.387333	-2.764570
H	-1.949465	-1.825744	-1.369267
O	2.653381	0.362475	2.187240
H	2.467160	-0.540038	1.916419
H	2.104398	0.489867	2.989518

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.400766
B1	F3	1.386943
B1	O5	1.488628
B1	F4	1.405881
O5	H7	1.061393
O5	H6	1.037266
H8	O19	0.965308
H9	O17	0.960276
H10	O21	0.964316
O11	H12	0.974736
O11	H15	0.993025
O13	H16	0.959176
O13	H14	0.997461
O17	H18	0.976616
O19	H20	0.958629
O21	H22	0.972203
O23	H25	0.966481
O23	H24	0.987871
O26	H28	0.970879
O26	H27	0.958690
O29	H31	0.980439
O29	H30	0.960496

Total SCF energy

	Value	Units
Total Energy	-1010.55526863	Eh
Nuclear Repulsion	1087.81933536	Eh
Electronic Energy	-2098.37460399	Eh
One Electron Energy	-3568.34155785	Eh
Two Electron Energy	1469.96695386	Eh
Potential Energy	-2014.99323053	Eh
Kinetic Energy	1004.43796190	Eh
Virial Ratio	2.00609028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.33081	-8.72999	0.60082
y	9.31278	-10.10890	-0.79612
z	-12.16427	11.07443	-1.08984
μ [Debye]			3.75510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55526863	Eh
Dispersion correction	-0.01326877	Eh
Final Single Point Energy	-1010.45843416	Eh
Nuclear Repulsion	1087.81933536	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF43_orca
B	-0.883691	-0.811975	1.028649
F	-1.936398	-1.498098	0.408946
F	-1.079505	-0.767338	2.400796
F	0.330676	-1.463888	0.751041
O	-0.844142	0.572578	0.484029
H	-1.403223	0.791309	-0.361892
H	0.090669	1.073643	0.440092
H	0.036698	0.247024	3.700013
H	-0.044149	3.337582	-2.530069
H	1.010202	-1.729567	-1.165951
O	1.336436	1.708456	0.324149
H	1.718864	1.485450	-0.544313
O	1.933842	0.907446	-2.278264
H	1.601140	-0.033039	-2.274066
H	1.921785	1.302086	1.015613
H	2.783789	0.901571	-2.722657
O	-0.198869	2.504975	-2.980621
H	0.614979	1.981817	-2.848989
O	0.813982	0.531150	4.197056
H	0.898476	-0.096788	4.916579
O	1.029501	-1.541449	-2.111611
H	0.101543	-1.636592	-2.385931
O	-2.056088	1.118021	-1.640750
H	-1.442786	1.664184	-2.189660
H	-2.192037	0.293036	-2.125805
O	-1.796070	-1.712828	-2.320199
H	-2.312818	-2.387900	-2.764032
H	-1.948298	-1.825966	-1.368035
O	2.654635	0.361581	2.187316
H	2.468656	-0.541163	1.916158
H	2.103893	0.489437	2.988273

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.401067
B1	F3	1.386767
B1	O5	1.488342
B1	F4	1.405967
O5	H7	1.061540
O5	H6	1.037303
H8	O19	0.965375
H9	O17	0.959255
H10	O21	0.964383
O11	H12	0.974787
O11	H15	0.992921
O13	H16	0.959130
O13	H14	0.997607
O17	H18	0.976407
O19	H20	0.958728
O21	H22	0.972322
O23	H25	0.966623
O23	H24	0.987793
O26	H28	0.970871
O26	H27	0.959030
O29	H31	0.980406
O29	H30	0.960761

Total SCF energy

	Value	Units
Total Energy	-1010.55528643	Eh
Nuclear Repulsion	1087.83926721	Eh
Electronic Energy	-2098.39455363	Eh
One Electron Energy	-3568.38088099	Eh
Two Electron Energy	1469.98632736	Eh
Potential Energy	-2014.99244687	Eh
Kinetic Energy	1004.43716045	Eh
Virial Ratio	2.00609110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.33546	-8.73896	0.59650
y	9.30274	-10.09635	-0.79361
z	-12.17432	11.07570	-1.09861
μ [Debye]			3.76374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55528643	Eh
Dispersion correction	-0.01326851	Eh
Final Single Point Energy	-1010.45843042	Eh
Nuclear Repulsion	1087.83926721	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF43_orca
B	-0.884802	-0.810049	1.029022
F	-1.938054	-1.496173	0.409609
F	-1.079852	-0.765873	2.401133
F	0.329399	-1.462128	0.750633
O	-0.845607	0.574321	0.484594
H	-1.404187	0.792252	-0.361887
H	0.089416	1.075216	0.440764
H	0.036749	0.244847	3.699187
H	-0.044700	3.338917	-2.535715
H	1.010190	-1.728350	-1.164737
O	1.335408	1.709548	0.324687
H	1.718221	1.485788	-0.543413
O	1.933686	0.906760	-2.279611
H	1.605705	-0.035353	-2.271297
H	1.920778	1.303243	1.015993
H	2.784107	0.903026	-2.723042
O	-0.199328	2.504319	-2.981570
H	0.614721	1.981964	-2.849365
O	0.814174	0.528271	4.196473
H	0.899053	-0.100897	4.914944
O	1.029392	-1.541393	-2.110692
H	0.101095	-1.635831	-2.384197
O	-2.056534	1.117602	-1.641445
H	-1.443286	1.663693	-2.190283
H	-2.191548	0.291921	-2.125767
O	-1.794835	-1.712965	-2.318705
H	-2.310672	-2.388612	-2.763027
H	-1.948009	-1.825529	-1.366599
O	2.655362	0.361066	2.186972
H	2.470969	-0.541860	1.914921
H	2.104681	0.487017	2.988232

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.401349
B1	F3	1.386609
B1	O5	1.488092
B1	F4	1.406055
O5	H7	1.061643
O5	H6	1.037321
H8	O19	0.965408
H9	O17	0.958775
H10	O21	0.964444
O11	H12	0.974788
O11	H15	0.992797
O13	H16	0.959094
O13	H14	0.997606
O17	H18	0.976222
O19	H20	0.958779
O21	H22	0.972347
O23	H25	0.966719
O23	H24	0.987680
O26	H28	0.970896
O26	H27	0.959171
O29	H31	0.980373
O29	H30	0.960879

Total SCF energy

	Value	Units
Total Energy	-1010.55531081	Eh
Nuclear Repulsion	1087.87055188	Eh
Electronic Energy	-2098.42586269	Eh
One Electron Energy	-3568.44437839	Eh
Two Electron Energy	1470.01851570	Eh
Potential Energy	-2014.99291197	Eh
Kinetic Energy	1004.43760116	Eh
Virial Ratio	2.00609068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.35027	-8.74936	0.60091
y	9.28766	-10.08083	-0.79317
z	-12.17621	11.07832	-1.09789
μ [Debye]			3.76631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55531081	Eh
Dispersion correction	-0.0132676	Eh
Final Single Point Energy	-1010.45843091	Eh
Nuclear Repulsion	1087.87055188	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF43_orca
B	-0.885759	-0.808293	1.029231
F	-1.939042	-1.494686	0.410062
F	-1.080731	-0.764303	2.401368
F	0.328437	-1.460462	0.750827
O	-0.846811	0.576097	0.484932
H	-1.404794	0.793331	-0.362150
H	0.088241	1.076827	0.441323
H	0.037199	0.242582	3.698695
H	-0.044972	3.339893	-2.540316
H	1.010587	-1.727441	-1.163313
O	1.334641	1.710358	0.325449
H	1.717314	1.486484	-0.542538
O	1.933904	0.907258	-2.279055
H	1.605429	-0.034747	-2.270501
H	1.919922	1.303478	1.016359
H	2.784152	0.902992	-2.722830
O	-0.199447	2.503324	-2.983967
H	0.614595	1.981113	-2.850633
O	0.814819	0.525112	4.196174
H	0.899623	-0.105086	4.913640
O	1.029991	-1.540966	-2.109317
H	0.101776	-1.636249	-2.382964
O	-2.056541	1.117715	-1.642067
H	-1.443088	1.662716	-2.191725
H	-2.191692	0.291398	-2.125125
O	-1.793267	-1.713393	-2.317438
H	-2.308669	-2.389029	-2.761707
H	-1.948027	-1.824813	-1.365396
O	2.655734	0.360691	2.186498
H	2.472321	-0.541947	1.913622
H	2.105846	0.484798	2.988623

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.401396
B1	F3	1.386618
B1	O5	1.488057
B1	F4	1.406096
O5	H7	1.061581
O5	H6	1.037344
H8	O19	0.965402
H9	O17	0.959446
H10	O21	0.964403
O11	H12	0.974659
O11	H15	0.992704
O13	H16	0.959102
O13	H14	0.997668
O17	H18	0.976292
O19	H20	0.958696
O21	H22	0.972391
O23	H25	0.966649
O23	H24	0.987661
O26	H28	0.970953
O26	H27	0.958905
O29	H31	0.980400
O29	H30	0.960654

Total SCF energy

	Value	Units
Total Energy	-1010.55533511	Eh
Nuclear Repulsion	1087.91199009	Eh
Electronic Energy	-2098.46732520	Eh
One Electron Energy	-3568.52722795	Eh
Two Electron Energy	1470.05990275	Eh
Potential Energy	-2014.99328570	Eh
Kinetic Energy	1004.43795060	Eh
Virial Ratio	2.00609036

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.35835	-8.75783	0.60052
y	9.27229	-10.06740	-0.79512
z	-12.18022	11.08010	-1.10012
μ [Debye]			3.77275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55533511	Eh
Dispersion correction	-0.01326785	Eh
Final Single Point Energy	-1010.45843424	Eh
Nuclear Repulsion	1087.91199009	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF43_orca
B	-0.885759	-0.808293	1.029231
F	-1.939042	-1.494686	0.410062
F	-1.080731	-0.764303	2.401368
F	0.328437	-1.460462	0.750827
O	-0.846811	0.576097	0.484932
H	-1.404794	0.793331	-0.362150
H	0.088241	1.076827	0.441323
H	0.037199	0.242582	3.698695
H	-0.044972	3.339893	-2.540316
H	1.010587	-1.727441	-1.163313
O	1.334641	1.710358	0.325449
H	1.717314	1.486484	-0.542538
O	1.933904	0.907258	-2.279055
H	1.605429	-0.034747	-2.270501
H	1.919922	1.303478	1.016359
H	2.784152	0.902992	-2.722830
O	-0.199447	2.503324	-2.983967
H	0.614595	1.981113	-2.850633
O	0.814819	0.525112	4.196174
H	0.899623	-0.105086	4.913640
O	1.029991	-1.540966	-2.109317
H	0.101776	-1.636249	-2.382964
O	-2.056541	1.117715	-1.642067
H	-1.443088	1.662716	-2.191725
H	-2.191692	0.291398	-2.125125
O	-1.793267	-1.713393	-2.317438
H	-2.308669	-2.389029	-2.761707
H	-1.948027	-1.824813	-1.365396
O	2.655734	0.360691	2.186498
H	2.472321	-0.541947	1.913622
H	2.105846	0.484798	2.988623

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.401396
B1	F3	1.386618
B1	O5	1.488057
B1	F4	1.406096
O5	H7	1.061581
O5	H6	1.037344
H8	O19	0.965402
H9	O17	0.959446
H10	O21	0.964403
O11	H12	0.974659
O11	H15	0.992704
O13	H16	0.959102
O13	H14	0.997668
O17	H18	0.976292
O19	H20	0.958696
O21	H22	0.972391
O23	H25	0.966649
O23	H24	0.987661
O26	H28	0.970953
O26	H27	0.958905
O29	H31	0.980400
O29	H30	0.960654

Total SCF energy

	Value	Units
Total Energy	-1010.55532793	Eh
Nuclear Repulsion	1087.91199009	Eh
Electronic Energy	-2098.46731802	Eh
One Electron Energy	-3568.52694373	Eh
Two Electron Energy	1470.05962571	Eh
Potential Energy	-2014.99317798	Eh
Kinetic Energy	1004.43785005	Eh
Virial Ratio	2.00609045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.35835	-8.75799	0.60036
y	9.27229	-10.06738	-0.79509
z	-12.18022	11.08013	-1.10009
μ [Debye]			3.77250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55532793	Eh
Dispersion correction	-0.01326785	Eh
Final Single Point Energy	-1010.45842706	Eh
Nuclear Repulsion	1087.91199009	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