/6H2O/6Agua-BF3/gas CONF22

Title:	/6H2O/6Agua-BF3/gas CONF22_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498610
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 CONF22_orca
B	-0.535575	0.715442	-0.031559
F	-0.935623	0.056005	1.141961
F	-1.655303	1.078790	-0.766960
F	0.248519	1.812982	0.290593
O	0.296791	-0.208624	-0.878875
H	1.217580	-0.515344	-0.455702
H	-0.200604	-0.974640	-1.327159
H	2.302461	2.124519	-0.001944
H	-3.112672	-0.248727	-1.010436
H	0.389749	-0.723504	2.331541
O	-1.058564	-2.074144	-1.974286
H	-1.983397	-1.876023	-1.696570
O	2.436193	-0.794613	0.204950
H	2.918757	0.057371	0.193539
H	-1.052582	-2.032799	-2.933154
H	2.186527	-0.951786	1.140195
O	-3.431289	-1.155669	-1.109518
H	-3.622673	-1.447869	-0.215261
O	3.215400	1.841827	0.124261
H	3.519066	2.297525	0.910858
O	1.261968	-0.945652	2.683129
H	1.472191	-0.233202	3.289644

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	O5	1.504884
B1	F4	1.386787
B1	F2	1.404295
B1	F3	1.388030
O5	H6	1.058775
O5	H7	1.017419
H8	O19	0.964002
H9	O17	0.966374
H10	O21	0.966297
O11	H12	0.985745
O11	H15	0.959778
O13	H16	0.980673
O13	H14	0.979222
O17	H18	0.960054
O19	H20	0.958441
O21	H22	0.958978

Total SCF energy

	Value	Units
Total Energy	-781.68869039	Eh
Nuclear Repulsion	675.67275636	Eh
Electronic Energy	-1457.36144675	Eh
One Electron Energy	-2430.08119376	Eh
Two Electron Energy	972.71974700	Eh
Potential Energy	-1558.69075096	Eh
Kinetic Energy	777.00206057	Eh
Virial Ratio	2.00603168

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.52027	-6.45044	0.06983
y	-7.82325	8.00359	0.18035
z	-0.27657	0.91185	0.63528
μ [Debye]			1.68792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68869039	Eh
Dispersion correction	-0.00818287	Eh
Final Single Point Energy	-781.6191756	Eh
Nuclear Repulsion	675.67275636	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF22_orca
B	-0.535612	0.716864	-0.031665
F	-0.935657	0.058401	1.142448
F	-1.655220	1.080210	-0.767372
F	0.248757	1.814396	0.289489
O	0.296169	-0.208058	-0.878752
H	1.217187	-0.514666	-0.456178
H	-0.201294	-0.974430	-1.326604
H	2.302357	2.125319	-0.003894
H	-3.111947	-0.249066	-1.011233
H	0.389128	-0.723843	2.331829
O	-1.058154	-2.074700	-1.973874
H	-1.983316	-1.875887	-1.697463
O	2.435468	-0.794838	0.204753
H	2.918494	0.056952	0.192968
H	-1.050926	-2.034075	-2.932736
H	2.185911	-0.951866	1.139996
O	-3.430482	-1.156161	-1.108397
H	-3.618934	-1.447138	-0.213212
O	3.214647	1.841441	0.124036
H	3.516861	2.296587	0.911480
O	1.261063	-0.947337	2.683152
H	1.472414	-0.236233	3.290486

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	O5	1.504957
B1	F4	1.386705
B1	F2	1.404333
B1	F3	1.388095
O5	H6	1.058703
O5	H7	1.017530
H8	O19	0.963964
H9	O17	0.966295
H10	O21	0.966255
O11	H12	0.985827
O11	H15	0.959749
O13	H16	0.980620
O13	H14	0.979285
O17	H18	0.959968
O19	H20	0.958415
O21	H22	0.958745

Total SCF energy

	Value	Units
Total Energy	-781.68870673	Eh
Nuclear Repulsion	675.66003252	Eh
Electronic Energy	-1457.34873925	Eh
One Electron Energy	-2430.05524104	Eh
Two Electron Energy	972.70650179	Eh
Potential Energy	-1558.69195906	Eh
Kinetic Energy	777.00325233	Eh
Virial Ratio	2.00603016

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.52242	-6.44945	0.07297
y	-7.83579	8.01554	0.17975
z	-0.27559	0.90996	0.63438
μ [Debye]			1.68617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68870673	Eh
Dispersion correction	-0.00818254	Eh
Final Single Point Energy	-781.61920842	Eh
Nuclear Repulsion	675.66003252	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF22_orca
B	-0.535815	0.719370	-0.032076
F	-0.936332	0.061751	1.142356
F	-1.655007	1.082878	-0.768494
F	0.248721	1.816763	0.288643
O	0.295585	-0.206592	-0.878599
H	1.215989	-0.514107	-0.455655
H	-0.201685	-0.973053	-1.326809
H	2.301087	2.124352	-0.004974
H	-3.110166	-0.248698	-1.010565
H	0.388032	-0.725656	2.331812
O	-1.056315	-2.075428	-1.973161
H	-1.981503	-1.877981	-1.695487
O	2.434760	-0.794944	0.204159
H	2.917276	0.057191	0.193471
H	-1.050152	-2.035122	-2.932024
H	2.185021	-0.953633	1.139000
O	-3.427425	-1.156186	-1.107414
H	-3.615442	-1.446568	-0.211969
O	3.213765	1.841497	0.122211
H	3.514936	2.295872	0.910507
O	1.259805	-0.949797	2.682995
H	1.471773	-0.240029	3.291347

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	O5	1.505069
B1	F4	1.386589
B1	F2	1.404339
B1	F3	1.388179
O5	H6	1.058580
O5	H7	1.017660
H8	O19	0.963932
H9	O17	0.966213
H10	O21	0.966207
O11	H12	0.985932
O11	H15	0.959730
O13	H16	0.980551
O13	H14	0.979321
O17	H18	0.959945
O19	H20	0.958421
O21	H22	0.958537

Total SCF energy

	Value	Units
Total Energy	-781.68866926	Eh
Nuclear Repulsion	675.66240897	Eh
Electronic Energy	-1457.35107823	Eh
One Electron Energy	-2430.05659868	Eh
Two Electron Energy	972.70552045	Eh
Potential Energy	-1558.69167031	Eh
Kinetic Energy	777.00300106	Eh
Virial Ratio	2.00603044

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.52184	-6.45215	0.06970
y	-7.86059	8.03403	0.17343
z	-0.26805	0.90656	0.63850
μ [Debye]			1.69105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68866926	Eh
Dispersion correction	-0.00818288	Eh
Final Single Point Energy	-781.61918426	Eh
Nuclear Repulsion	675.66240897	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF22_orca
B	-0.536272	0.720881	-0.032341
F	-0.936462	0.063130	1.142069
F	-1.655675	1.084157	-0.768519
F	0.248044	1.818390	0.288435
O	0.295136	-0.205212	-0.878765
H	1.215401	-0.513015	-0.455852
H	-0.201728	-0.972042	-1.326787
H	2.300665	2.124062	-0.006309
H	-3.107999	-0.248572	-1.009122
H	0.387046	-0.728313	2.331772
O	-1.055181	-2.075769	-1.972090
H	-1.980479	-1.877432	-1.695535
O	2.433852	-0.795473	0.204163
H	2.916929	0.056305	0.192518
H	-1.047937	-2.036427	-2.931009
H	2.184478	-0.953450	1.139170
O	-3.425775	-1.155869	-1.106576
H	-3.613980	-1.446682	-0.211215
O	3.212885	1.840013	0.121903
H	3.514677	2.296514	0.908768
O	1.258797	-0.951848	2.683343
H	1.470483	-0.241462	3.291264

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	O5	1.505098
B1	F4	1.386569
B1	F2	1.404289
B1	F3	1.388161
O5	H6	1.058530
O5	H7	1.017657
H8	O19	0.963985
H9	O17	0.966264
H10	O21	0.966188
O11	H12	0.985899
O11	H15	0.959753
O13	H16	0.980501
O13	H14	0.979298
O17	H18	0.960034
O19	H20	0.958451
O21	H22	0.958659

Total SCF energy

	Value	Units
Total Energy	-781.68867883	Eh
Nuclear Repulsion	675.68730550	Eh
Electronic Energy	-1457.37598433	Eh
One Electron Energy	-2430.10700495	Eh
Two Electron Energy	972.73102062	Eh
Potential Energy	-1558.69162661	Eh
Kinetic Energy	777.00294778	Eh
Virial Ratio	2.00603052

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.52748	-6.45441	0.07307
y	-7.87092	8.04627	0.17536
z	-0.26894	0.90413	0.63519
μ [Debye]			1.68519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68867883	Eh
Dispersion correction	-0.0081833	Eh
Final Single Point Energy	-781.61918891	Eh
Nuclear Repulsion	675.6873055	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF22_orca
B	-0.536272	0.720881	-0.032341
F	-0.936462	0.063130	1.142069
F	-1.655675	1.084157	-0.768519
F	0.248044	1.818390	0.288435
O	0.295136	-0.205212	-0.878765
H	1.215401	-0.513015	-0.455852
H	-0.201728	-0.972042	-1.326787
H	2.300665	2.124062	-0.006309
H	-3.107999	-0.248572	-1.009122
H	0.387046	-0.728313	2.331772
O	-1.055181	-2.075769	-1.972090
H	-1.980479	-1.877432	-1.695535
O	2.433852	-0.795473	0.204163
H	2.916929	0.056305	0.192518
H	-1.047937	-2.036427	-2.931009
H	2.184478	-0.953450	1.139170
O	-3.425775	-1.155869	-1.106576
H	-3.613980	-1.446682	-0.211215
O	3.212885	1.840013	0.121903
H	3.514677	2.296514	0.908768
O	1.258797	-0.951848	2.683343
H	1.470483	-0.241462	3.291264

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	O5	1.505098
B1	F4	1.386569
B1	F2	1.404289
B1	F3	1.388161
O5	H6	1.058530
O5	H7	1.017657
H8	O19	0.963985
H9	O17	0.966264
H10	O21	0.966188
O11	H12	0.985899
O11	H15	0.959753
O13	H16	0.980501
O13	H14	0.979298
O17	H18	0.960034
O19	H20	0.958451
O21	H22	0.958659

Total SCF energy

	Value	Units
Total Energy	-781.68868785	Eh
Nuclear Repulsion	675.68730550	Eh
Electronic Energy	-1457.37599335	Eh
One Electron Energy	-2430.10705496	Eh
Two Electron Energy	972.73106161	Eh
Potential Energy	-1558.69172890	Eh
Kinetic Energy	777.00304105	Eh
Virial Ratio	2.00603041

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.52748	-6.45443	0.07305
y	-7.87092	8.04629	0.17537
z	-0.26894	0.90432	0.63539
μ [Debye]			1.68567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68868785	Eh
Dispersion correction	-0.0081833	Eh
Final Single Point Energy	-781.61919793	Eh
Nuclear Repulsion	675.6873055	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