/6H2O/6Agua-BF3/gas CONF37

Title:	/6H2O/6Agua-BF3/gas CONF37_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498636
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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 )
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]

22
/6H2O/6Agua-BF3/gas CONF37_orca
B	1.313201	0.378577	0.167949
F	0.320551	1.015758	0.926894
F	1.953850	1.322612	-0.615828
F	2.156403	-0.347553	0.960298
O	0.648011	-0.617150	-0.787807
H	0.452949	-1.558715	-0.367819
H	-0.146333	-0.255711	-1.265935
H	0.654493	2.660886	-1.428053
H	-1.568749	0.513667	1.212978
H	-2.289447	-1.528091	1.334926
O	-1.447022	0.614703	-1.824017
H	-1.102961	1.542791	-1.778625
O	0.221169	-2.806280	0.288076
H	-0.633273	-2.766693	0.802030
H	-1.735760	0.466558	-2.727516
H	0.932128	-2.926336	0.925307
O	-2.416969	0.127798	0.962087
H	-2.448946	0.246724	0.004188
O	-0.254454	2.978032	-1.529415
H	-0.483056	3.310553	-0.656601
O	-2.063957	-2.472480	1.506004
H	-2.172040	-2.612213	2.447965

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	1.402623
B1	F3	1.384175
B1	O5	1.532129
B1	F4	1.366042
O5	H7	0.995101
O5	H6	1.049278
H8	O19	0.968009
H9	O17	0.965048
H10	O21	0.985892
O11	H12	0.990851
O11	H15	0.960014
O13	H16	0.962257
O13	H14	0.997891
O17	H18	0.965783
O19	H20	0.961579
O21	H22	0.958383

Total SCF energy

	Value	Units
Total Energy	-781.69269912	Eh
Nuclear Repulsion	685.33420742	Eh
Electronic Energy	-1467.02690654	Eh
One Electron Energy	-2449.19928444	Eh
Two Electron Energy	982.17237791	Eh
Potential Energy	-1558.69005980	Eh
Kinetic Energy	776.99736067	Eh
Virial Ratio	2.00604293

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.18765	13.99850	-1.18914
y	-5.07546	4.98280	-0.09266
z	-2.83215	2.66972	-0.16243
μ [Debye]			3.05971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69269912	Eh
Dispersion correction	-0.00861487	Eh
Final Single Point Energy	-781.62206464	Eh
Nuclear Repulsion	685.33420742	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF37_orca
B	1.315565	0.378962	0.169604
F	0.321516	1.022920	0.922537
F	1.966282	1.319110	-0.612586
F	2.151527	-0.350110	0.967657
O	0.647209	-0.613911	-0.786264
H	0.451379	-1.556121	-0.368194
H	-0.146468	-0.250830	-1.265263
H	0.655489	2.656940	-1.422356
H	-1.570288	0.511752	1.207935
H	-2.288735	-1.529504	1.335504
O	-1.447544	0.615218	-1.824759
H	-1.100935	1.542576	-1.782208
O	0.221343	-2.806737	0.284295
H	-0.632733	-2.767735	0.798860
H	-1.738899	0.465601	-2.726809
H	0.932490	-2.925765	0.920079
O	-2.421256	0.125845	0.967675
H	-2.463697	0.246284	0.010769
O	-0.251378	2.974101	-1.532393
H	-0.483292	3.314277	-0.663838
O	-2.060382	-2.473264	1.507417
H	-2.167418	-2.612161	2.449420

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	1.403468
B1	F3	1.385327
B1	O5	1.531725
B1	F4	1.366480
O5	H7	0.995586
O5	H6	1.049234
H8	O19	0.967009
H9	O17	0.964777
H10	O21	0.986094
O11	H12	0.990929
O11	H15	0.959670
O13	H16	0.961311
O13	H14	0.997870
O17	H18	0.965389
O19	H20	0.961193
O21	H22	0.958185

Total SCF energy

	Value	Units
Total Energy	-781.69256542	Eh
Nuclear Repulsion	685.06881976	Eh
Electronic Energy	-1466.76138518	Eh
One Electron Energy	-2448.66788969	Eh
Two Electron Energy	981.90650451	Eh
Potential Energy	-1558.69014582	Eh
Kinetic Energy	776.99758040	Eh
Virial Ratio	2.00604247

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.21732	14.01125	-1.20606
y	-5.07385	4.98902	-0.08483
z	-2.85397	2.68392	-0.17004
μ [Debye]			3.10339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69256542	Eh
Dispersion correction	-0.00860839	Eh
Final Single Point Energy	-781.62209782	Eh
Nuclear Repulsion	685.06881976	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF37_orca
B	1.319816	0.380501	0.175619
F	0.326889	1.044956	0.916851
F	1.993760	1.306872	-0.607345
F	2.140924	-0.356733	0.983633
O	0.641843	-0.603551	-0.780165
H	0.453484	-1.550861	-0.371461
H	-0.155053	-0.239633	-1.255596
H	0.663634	2.646976	-1.410713
H	-1.578431	0.509126	1.196007
H	-2.285156	-1.531761	1.344046
O	-1.449801	0.616406	-1.826331
H	-1.101443	1.543508	-1.784243
O	0.220638	-2.806744	0.273294
H	-0.629859	-2.766079	0.793523
H	-1.738421	0.464040	-2.728393
H	0.935344	-2.926056	0.903576
O	-2.434878	0.120279	0.979602
H	-2.502488	0.244024	0.024991
O	-0.240020	2.962907	-1.543097
H	-0.482943	3.325083	-0.686378
O	-2.053504	-2.476266	1.508910
H	-2.154617	-2.619515	2.450746

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	1.405998
B1	F3	1.387587
B1	O5	1.530205
B1	F4	1.367706
O5	H7	0.996752
O5	H6	1.048768
H8	O19	0.966400
H9	O17	0.965160
H10	O21	0.986373
O11	H12	0.991283
O11	H15	0.959288
O13	H16	0.960362
O13	H14	0.997816
O17	H18	0.964969
O19	H20	0.961327
O21	H22	0.958018

Total SCF energy

	Value	Units
Total Energy	-781.69214221	Eh
Nuclear Repulsion	684.35589132	Eh
Electronic Energy	-1466.04803353	Eh
One Electron Energy	-2447.25468112	Eh
Two Electron Energy	981.20664759	Eh
Potential Energy	-1558.68139932	Eh
Kinetic Energy	776.98925711	Eh
Virial Ratio	2.00605270

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.27978	14.03862	-1.24116
y	-5.07249	5.00583	-0.06666
z	-2.90218	2.72441	-0.17777
μ [Debye]			3.19148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69214221	Eh
Dispersion correction	-0.00859105	Eh
Final Single Point Energy	-781.62209069	Eh
Nuclear Repulsion	684.35589132	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF37_orca
B	1.318883	0.380633	0.175869
F	0.329088	1.045312	0.920324
F	1.991235	1.306220	-0.608205
F	2.141332	-0.357645	0.981127
O	0.638411	-0.602340	-0.778848
H	0.450098	-1.549499	-0.370400
H	-0.159174	-0.238074	-1.252876
H	0.664282	2.646320	-1.412911
H	-1.580345	0.511494	1.197552
H	-2.286476	-1.533700	1.341563
O	-1.452347	0.618426	-1.823954
H	-1.097332	1.543360	-1.787832
O	0.222724	-2.806882	0.273082
H	-0.629322	-2.768862	0.791136
H	-1.735461	0.460726	-2.727116
H	0.936439	-2.925350	0.905377
O	-2.434931	0.120181	0.979162
H	-2.501543	0.242789	0.024498
O	-0.239162	2.964604	-1.543354
H	-0.481132	3.326177	-0.686366
O	-2.052127	-2.477111	1.508583
H	-2.153420	-2.619301	2.450663

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	1.405598
B1	F3	1.386918
B1	O5	1.529955
B1	F4	1.367449
O5	H7	0.996762
O5	H6	1.048524
H8	O19	0.966712
H9	O17	0.964955
H10	O21	0.986326
O11	H12	0.991385
O11	H15	0.959544
O13	H16	0.960844
O13	H14	0.997902
O17	H18	0.964807
O19	H20	0.961100
O21	H22	0.958120

Total SCF energy

	Value	Units
Total Energy	-781.69218224	Eh
Nuclear Repulsion	684.40747971	Eh
Electronic Energy	-1466.09966195	Eh
One Electron Energy	-2447.35779325	Eh
Two Electron Energy	981.25813130	Eh
Potential Energy	-1558.68261856	Eh
Kinetic Energy	776.99043633	Eh
Virial Ratio	2.00605123

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.27529	14.03549	-1.23981
y	-5.07567	5.00388	-0.07179
z	-2.90690	2.72473	-0.18218
μ [Debye]			3.19040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69218224	Eh
Dispersion correction	-0.00859216	Eh
Final Single Point Energy	-781.62211051	Eh
Nuclear Repulsion	684.40747971	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF37_orca
B	1.316385	0.380528	0.176358
F	0.333615	1.041175	0.930614
F	1.980333	1.307154	-0.610517
F	2.144603	-0.358928	0.973551
O	0.631312	-0.601548	-0.775484
H	0.445188	-1.548937	-0.367636
H	-0.168150	-0.237348	-1.246232
H	0.667570	2.645461	-1.420548
H	-1.585254	0.516139	1.204099
H	-2.286734	-1.537146	1.338090
O	-1.455181	0.620389	-1.821300
H	-1.102152	1.545955	-1.782537
O	0.226288	-2.807973	0.274284
H	-0.626054	-2.771410	0.791901
H	-1.724290	0.460090	-2.728791
H	0.940118	-2.924431	0.908190
O	-2.434466	0.120266	0.975674
H	-2.495396	0.244247	0.021069
O	-0.236086	2.966369	-1.547303
H	-0.476356	3.329442	-0.690687
O	-2.052187	-2.479963	1.505989
H	-2.153397	-2.622051	2.448275

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	1.403992
B1	F3	1.385148
B1	O5	1.529641
B1	F4	1.366842
O5	H7	0.996687
O5	H6	1.048107
H8	O19	0.967286
H9	O17	0.964393
H10	O21	0.985954
O11	H12	0.991365
O11	H15	0.960029
O13	H16	0.961745
O13	H14	0.997873
O17	H18	0.964549
O19	H20	0.960907
O21	H22	0.958298

Total SCF energy

	Value	Units
Total Energy	-781.69228330	Eh
Nuclear Repulsion	684.58797521	Eh
Electronic Energy	-1466.28025850	Eh
One Electron Energy	-2447.72240526	Eh
Two Electron Energy	981.44214676	Eh
Potential Energy	-1558.69173634	Eh
Kinetic Energy	776.99945305	Eh
Virial Ratio	2.00603968

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.25713	14.02406	-1.23307
y	-5.06454	4.99779	-0.06676
z	-2.90456	2.72682	-0.17774
μ [Debye]			3.17114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6922833	Eh
Dispersion correction	-0.00859515	Eh
Final Single Point Energy	-781.62213608	Eh
Nuclear Repulsion	684.58797521	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF37_orca
B	1.315793	0.380709	0.178165
F	0.333434	1.042020	0.932360
F	1.981110	1.307198	-0.608776
F	2.143317	-0.360303	0.975378
O	0.629284	-0.599835	-0.774121
H	0.446722	-1.549130	-0.368858
H	-0.170906	-0.235238	-1.244086
H	0.668610	2.643172	-1.421155
H	-1.587383	0.514938	1.205341
H	-2.284829	-1.537583	1.340520
O	-1.456764	0.622009	-1.820981
H	-1.099187	1.546132	-1.786998
O	0.226177	-2.808530	0.272652
H	-0.624980	-2.771695	0.791826
H	-1.724810	0.458421	-2.727936
H	0.941026	-2.923432	0.905098
O	-2.437233	0.119900	0.977080
H	-2.498986	0.244982	0.022509
O	-0.234122	2.965484	-1.549714
H	-0.473335	3.333948	-0.694880
O	-2.051587	-2.481032	1.505780
H	-2.151653	-2.624647	2.447851

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	1.403984
B1	F3	1.385751
B1	O5	1.529578
B1	F4	1.367276
O5	H7	0.997047
O5	H6	1.048202
H8	O19	0.967128
H9	O17	0.964574
H10	O21	0.985804
O11	H12	0.991473
O11	H15	0.959780
O13	H16	0.961353
O13	H14	0.997681
O17	H18	0.964710
O19	H20	0.961109
O21	H22	0.958194

Total SCF energy

	Value	Units
Total Energy	-781.69224499	Eh
Nuclear Repulsion	684.45975770	Eh
Electronic Energy	-1466.15200269	Eh
One Electron Energy	-2447.46619218	Eh
Two Electron Energy	981.31418950	Eh
Potential Energy	-1558.68917266	Eh
Kinetic Energy	776.99692767	Eh
Virial Ratio	2.00604290

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.24780	14.02077	-1.22703
y	-5.06435	4.99847	-0.06588
z	-2.92072	2.73971	-0.18100
μ [Debye]			3.15706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69224499	Eh
Dispersion correction	-0.00859163	Eh
Final Single Point Energy	-781.62214191	Eh
Nuclear Repulsion	684.4597577	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF37_orca
B	1.314545	0.380565	0.180809
F	0.332083	1.043642	0.933446
F	1.983486	1.306635	-0.605222
F	2.139979	-0.362573	0.979182
O	0.627276	-0.598094	-0.772841
H	0.445356	-1.548270	-0.369526
H	-0.172178	-0.232109	-1.243535
H	0.670888	2.639329	-1.421886
H	-1.589755	0.514698	1.207592
H	-2.284936	-1.540292	1.339466
O	-1.457330	0.623323	-1.821593
H	-1.100716	1.547813	-1.787029
O	0.228072	-2.809669	0.270377
H	-0.623773	-2.775182	0.788375
H	-1.725514	0.459695	-2.728179
H	0.942550	-2.921695	0.903219
O	-2.439752	0.118639	0.980746
H	-2.503676	0.245713	0.026364
O	-0.230319	2.963772	-1.555123
H	-0.469911	3.338815	-0.703062
O	-2.048242	-2.482523	1.506655
H	-2.148457	-2.624734	2.448809

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	1.404053
B1	F3	1.386698
B1	O5	1.529562
B1	F4	1.367843
O5	H7	0.997309
O5	H6	1.048138
H8	O19	0.967052
H9	O17	0.964788
H10	O21	0.985787
O11	H12	0.991489
O11	H15	0.959476
O13	H16	0.960998
O13	H14	0.997573
O17	H18	0.964924
O19	H20	0.961285
O21	H22	0.958082

Total SCF energy

	Value	Units
Total Energy	-781.69217933	Eh
Nuclear Repulsion	684.29730682	Eh
Electronic Energy	-1465.98948615	Eh
One Electron Energy	-2447.14380356	Eh
Two Electron Energy	981.15431741	Eh
Potential Energy	-1558.68502132	Eh
Kinetic Energy	776.99284199	Eh
Virial Ratio	2.00604811

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.24528	14.01028	-1.23500
y	-5.05676	4.99817	-0.05860
z	-2.94492	2.75979	-0.18513
μ [Debye]			3.17768

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69217933	Eh
Dispersion correction	-0.00858708	Eh
Final Single Point Energy	-781.62214284	Eh
Nuclear Repulsion	684.29730682	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF37_orca
B	1.314545	0.380565	0.180809
F	0.332083	1.043642	0.933446
F	1.983486	1.306635	-0.605222
F	2.139979	-0.362573	0.979182
O	0.627276	-0.598094	-0.772841
H	0.445356	-1.548270	-0.369526
H	-0.172178	-0.232109	-1.243535
H	0.670888	2.639329	-1.421886
H	-1.589755	0.514698	1.207592
H	-2.284936	-1.540292	1.339466
O	-1.457330	0.623323	-1.821593
H	-1.100716	1.547813	-1.787029
O	0.228072	-2.809669	0.270377
H	-0.623773	-2.775182	0.788375
H	-1.725514	0.459695	-2.728179
H	0.942550	-2.921695	0.903219
O	-2.439752	0.118639	0.980746
H	-2.503676	0.245713	0.026364
O	-0.230319	2.963772	-1.555123
H	-0.469911	3.338815	-0.703062
O	-2.048242	-2.482523	1.506655
H	-2.148457	-2.624734	2.448809

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	1.404053
B1	F3	1.386698
B1	O5	1.529562
B1	F4	1.367843
O5	H7	0.997309
O5	H6	1.048138
H8	O19	0.967052
H9	O17	0.964788
H10	O21	0.985787
O11	H12	0.991489
O11	H15	0.959476
O13	H16	0.960998
O13	H14	0.997573
O17	H18	0.964924
O19	H20	0.961285
O21	H22	0.958082

Total SCF energy

	Value	Units
Total Energy	-781.69217242	Eh
Nuclear Repulsion	684.29730682	Eh
Electronic Energy	-1465.98947924	Eh
One Electron Energy	-2447.14337000	Eh
Two Electron Energy	981.15389075	Eh
Potential Energy	-1558.68452915	Eh
Kinetic Energy	776.99235673	Eh
Virial Ratio	2.00604873

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.24528	14.01033	-1.23495
y	-5.05676	4.99821	-0.05855
z	-2.94492	2.75987	-0.18505
μ [Debye]			3.17753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69217242	Eh
Dispersion correction	-0.00858708	Eh
Final Single Point Energy	-781.62213593	Eh
Nuclear Repulsion	684.29730682	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

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