/6H2O/6Agua-BF3/gas CONF28

Title:	/6H2O/6Agua-BF3/gas CONF28_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498618
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 )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF28_orca
B	0.747536	0.231201	-0.390215
F	1.267138	-0.996711	-0.766132
F	1.743348	1.151782	-0.101450
F	-0.072263	0.736101	-1.410916
O	-0.067373	0.010395	0.857099
H	-0.756330	-0.797949	0.820123
H	-0.470106	0.836478	1.285172
H	1.150258	3.035985	0.086847
H	0.345836	-4.136577	-0.624011
H	-1.474007	-0.582867	-2.032143
O	-1.019929	2.170616	1.853508
H	-0.767182	2.329380	2.765544
O	-1.601813	-1.901787	0.640894
H	-0.994160	-2.670829	0.578945
H	-0.561912	2.857443	1.314932
H	-1.963047	-1.776811	-0.262625
O	0.440442	-3.667210	0.207368
H	1.051750	-2.946510	0.017801
O	0.467380	3.706682	0.222512
H	0.033177	3.776177	-0.631464
O	-2.212565	-1.197358	-1.934755
H	-3.001522	-0.659545	-2.021436

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	F4	1.403148
B1	F3	1.386541
B1	F2	1.385304
B1	O5	1.506195
O5	H7	1.013831
O5	H6	1.062755
H8	O19	0.966727
H9	O17	0.959399
H10	O21	0.965687
O11	H15	0.985685
O11	H12	0.959634
O13	H14	0.982092
O13	H16	0.981048
O17	H18	0.963868
O19	H20	0.960540
O21	H22	0.958754

Total SCF energy

	Value	Units
Total Energy	-781.68931334	Eh
Nuclear Repulsion	677.18097114	Eh
Electronic Energy	-1458.87028448	Eh
One Electron Energy	-2433.12560907	Eh
Two Electron Energy	974.25532459	Eh
Potential Energy	-1558.69941682	Eh
Kinetic Energy	777.01010348	Eh
Virial Ratio	2.00602207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.96443	9.09657	-0.86786
y	-1.90926	2.31048	0.40121
z	4.39041	-4.67758	-0.28717
μ [Debye]			2.53750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68931334	Eh
Dispersion correction	-0.00822241	Eh
Final Single Point Energy	-781.61986453	Eh
Nuclear Repulsion	677.18097114	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF28_orca
B	0.747049	0.230460	-0.388931
F	1.267111	-0.997158	-0.765162
F	1.743841	1.151171	-0.102517
F	-0.074885	0.734972	-1.408455
O	-0.066690	0.009182	0.859162
H	-0.759441	-0.795737	0.818075
H	-0.467786	0.836077	1.288110
H	1.147852	3.035178	0.085838
H	0.348328	-4.138027	-0.621592
H	-1.473323	-0.583734	-2.032801
O	-1.017985	2.170712	1.854537
H	-0.764685	2.330426	2.766211
O	-1.601759	-1.902524	0.639557
H	-0.995507	-2.672289	0.574019
H	-0.560156	2.856809	1.314976
H	-1.964895	-1.774298	-0.262837
O	0.441445	-3.666822	0.208850
H	1.050544	-2.944674	0.017437
O	0.466756	3.707288	0.221577
H	0.032042	3.779260	-0.631501
O	-2.211956	-1.198201	-1.936670
H	-3.001245	-0.659983	-2.022282

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	F4	1.403402
B1	F3	1.386844
B1	F2	1.385301
B1	O5	1.506277
O5	H7	1.014214
O5	H6	1.062773
H8	O19	0.966462
H9	O17	0.959343
H10	O21	0.965603
O11	H15	0.985628
O11	H12	0.959593
O13	H14	0.982026
O13	H16	0.981134
O17	H18	0.963918
O19	H20	0.960155
O21	H22	0.959159

Total SCF energy

	Value	Units
Total Energy	-781.68932646	Eh
Nuclear Repulsion	677.16970185	Eh
Electronic Energy	-1458.85902831	Eh
One Electron Energy	-2433.09871051	Eh
Two Electron Energy	974.23968220	Eh
Potential Energy	-1558.69855173	Eh
Kinetic Energy	777.00922528	Eh
Virial Ratio	2.00602322

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.96348	9.09204	-0.87144
y	-1.89916	2.30768	0.40853
z	4.38076	-4.67056	-0.28980
μ [Debye]			2.55483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68932646	Eh
Dispersion correction	-0.00822262	Eh
Final Single Point Energy	-781.61985646	Eh
Nuclear Repulsion	677.16970185	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF28_orca
B	0.746205	0.229676	-0.387876
F	1.268073	-0.997120	-0.764226
F	1.742676	1.151865	-0.104143
F	-0.078816	0.732548	-1.406011
O	-0.065323	0.007803	0.861617
H	-0.757825	-0.797354	0.819978
H	-0.466882	0.834906	1.290366
H	1.146352	3.035268	0.083226
H	0.351203	-4.139567	-0.619672
H	-1.472918	-0.584377	-2.034780
O	-1.015167	2.170191	1.856388
H	-0.760468	2.331578	2.767368
O	-1.603457	-1.901248	0.636657
H	-0.997238	-2.671289	0.573964
H	-0.559607	2.856335	1.314968
H	-1.963955	-1.774198	-0.266938
O	0.440102	-3.666046	0.209898
H	1.048933	-2.943493	0.018845
O	0.465693	3.707177	0.221145
H	0.030251	3.783161	-0.631039
O	-2.212077	-1.198312	-1.939457
H	-3.001097	-0.659416	-2.024673

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	F4	1.403616
B1	F3	1.387044
B1	F2	1.385285
B1	O5	1.506333
O5	H7	1.014482
O5	H6	1.062813
H8	O19	0.966323
H9	O17	0.959329
H10	O21	0.965587
O11	H15	0.985629
O11	H12	0.959584
O13	H14	0.982036
O13	H16	0.981114
O17	H18	0.963981
O19	H20	0.960000
O21	H22	0.959283

Total SCF energy

	Value	Units
Total Energy	-781.68936879	Eh
Nuclear Repulsion	677.19385604	Eh
Electronic Energy	-1458.88322483	Eh
One Electron Energy	-2433.15081876	Eh
Two Electron Energy	974.26759393	Eh
Potential Energy	-1558.69705285	Eh
Kinetic Energy	777.00768407	Eh
Virial Ratio	2.00602527

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.95061	9.08498	-0.86563
y	-1.89286	2.30466	0.41180
z	4.37506	-4.66479	-0.28973
μ [Debye]			2.54540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68936879	Eh
Dispersion correction	-0.00822225	Eh
Final Single Point Energy	-781.61986726	Eh
Nuclear Repulsion	677.19385604	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF28_orca
B	0.744459	0.228611	-0.386769
F	1.266392	-0.997655	-0.764643
F	1.740943	1.151565	-0.105588
F	-0.083921	0.731415	-1.402330
O	-0.063889	0.006119	0.864589
H	-0.758108	-0.797436	0.820919
H	-0.464174	0.833582	1.293905
H	1.144515	3.035120	0.078688
H	0.354581	-4.141494	-0.615933
H	-1.472288	-0.584978	-2.037031
O	-1.011184	2.169123	1.858822
H	-0.754925	2.332286	2.769084
O	-1.605300	-1.899769	0.633285
H	-0.999219	-2.670049	0.572210
H	-0.557946	2.855456	1.315551
H	-1.963902	-1.772926	-0.271220
O	0.439981	-3.665038	0.212395
H	1.048221	-2.942080	0.021068
O	0.464708	3.707198	0.221122
H	0.027488	3.788460	-0.629889
O	-2.211595	-1.199188	-1.943535
H	-3.000176	-0.660236	-2.029097

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	F4	1.403706
B1	F3	1.387043
B1	F2	1.385255
B1	O5	1.506262
O5	H7	1.014512
O5	H6	1.062802
H8	O19	0.966496
H9	O17	0.959391
H10	O21	0.965697
O11	H15	0.985708
O11	H12	0.959619
O13	H14	0.982036
O13	H16	0.981231
O17	H18	0.963966
O19	H20	0.960200
O21	H22	0.958984

Total SCF energy

	Value	Units
Total Energy	-781.68941861	Eh
Nuclear Repulsion	677.26506801	Eh
Electronic Energy	-1458.95448661	Eh
One Electron Energy	-2433.29777250	Eh
Two Electron Energy	974.34328589	Eh
Potential Energy	-1558.69695715	Eh
Kinetic Energy	777.00753855	Eh
Virial Ratio	2.00602553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.92889	9.06863	-0.86026
y	-1.88358	2.30169	0.41811
z	4.36718	-4.65914	-0.29196
μ [Debye]			2.54193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68941861	Eh
Dispersion correction	-0.00822265	Eh
Final Single Point Energy	-781.61987066	Eh
Nuclear Repulsion	677.26506801	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF28_orca
B	0.744459	0.228611	-0.386769
F	1.266392	-0.997655	-0.764643
F	1.740943	1.151565	-0.105588
F	-0.083921	0.731415	-1.402330
O	-0.063889	0.006119	0.864589
H	-0.758108	-0.797436	0.820919
H	-0.464174	0.833582	1.293905
H	1.144515	3.035120	0.078688
H	0.354581	-4.141494	-0.615933
H	-1.472288	-0.584978	-2.037031
O	-1.011184	2.169123	1.858822
H	-0.754925	2.332286	2.769084
O	-1.605300	-1.899769	0.633285
H	-0.999219	-2.670049	0.572210
H	-0.557946	2.855456	1.315551
H	-1.963902	-1.772926	-0.271220
O	0.439981	-3.665038	0.212395
H	1.048221	-2.942080	0.021068
O	0.464708	3.707198	0.221122
H	0.027488	3.788460	-0.629889
O	-2.211595	-1.199188	-1.943535
H	-3.000176	-0.660236	-2.029097

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	F4	1.403706
B1	F3	1.387043
B1	F2	1.385255
B1	O5	1.506262
O5	H7	1.014512
O5	H6	1.062802
H8	O19	0.966496
H9	O17	0.959391
H10	O21	0.965697
O11	H15	0.985708
O11	H12	0.959619
O13	H14	0.982036
O13	H16	0.981231
O17	H18	0.963966
O19	H20	0.960200
O21	H22	0.958984

Total SCF energy

	Value	Units
Total Energy	-781.68941771	Eh
Nuclear Repulsion	677.26506801	Eh
Electronic Energy	-1458.95448571	Eh
One Electron Energy	-2433.29764526	Eh
Two Electron Energy	974.34315955	Eh
Potential Energy	-1558.69690856	Eh
Kinetic Energy	777.00749085	Eh
Virial Ratio	2.00602559

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.92889	9.06863	-0.86026
y	-1.88358	2.30171	0.41814
z	4.36718	-4.65908	-0.29190
μ [Debye]			2.54191

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68941771	Eh
Dispersion correction	-0.00822265	Eh
Final Single Point Energy	-781.61986976	Eh
Nuclear Repulsion	677.26506801	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