/6H2O/6Agua-BF3/acidity/water CONF32

Title:	/6H2O/6Agua-BF3/acidity/water CONF32_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498499
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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]

21
/6H2O/6Agua-BF3/acidity/water CONF32_orca
B	-1.894568	-0.415751	0.445006
F	-3.148494	-0.611512	-0.153297
F	-2.092021	-0.029150	1.782780
F	-1.180652	-1.630395	0.430957
O	-1.109219	0.573287	-0.290705
H	-1.636034	1.338497	-0.547193
H	-0.043013	-1.241848	-2.616338
H	2.518411	2.078103	-0.005619
H	0.915242	-1.537534	1.061026
O	2.732617	-0.680001	-1.347006
H	2.455591	-0.916014	-0.441992
O	0.985182	1.547073	1.195395
H	0.216886	1.273012	0.650657
H	1.887538	-0.538443	-1.818150
H	0.603409	1.892619	2.010564
O	3.225231	2.008641	-0.659408
H	3.141513	1.086624	-0.964775
O	0.235688	-0.318608	-2.574421
H	-0.248095	0.030297	-1.800331
O	1.764563	-1.142146	1.287372
H	1.555438	-0.193327	1.380699

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.406445
B1	F2	1.403075
B1	F4	1.408983
B1	O5	1.461588
O5	H6	0.963777
H7	O18	0.965300
H8	O16	0.965329
H9	O20	0.963800
O10	H11	0.975447
O10	H14	0.977841
O12	H15	0.964185
O12	H13	0.980881
O16	H17	0.974871
O18	H19	0.977239
O20	H21	0.976064

Solvation input


CPCM Dielectric	-0.12156806Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27162557	Eh
Nuclear Repulsion	648.93706847	Eh
Electronic Energy	-1430.20869404	Eh
One Electron Energy	-2390.70476558	Eh
Two Electron Energy	960.49607154	Eh
Potential Energy	-1557.81016304	Eh
Kinetic Energy	776.53853747	Eh
Virial Ratio	2.00609511

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.38471	-20.48434	-2.09963
y	6.01012	-5.47952	0.53060
z	-5.28413	5.82978	0.54565
μ [Debye]			5.67664

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27162557	Eh
Dispersion correction	-0.00801355	Eh
Final Single Point Energy	-781.20731061	Eh
CPCM Dielectric	-0.12156806	Eh
Nuclear Repulsion	648.93706847	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF32_orca
B	-1.893184	-0.415883	0.444916
F	-3.145376	-0.615613	-0.153533
F	-2.092343	-0.030852	1.782193
F	-1.175738	-1.628319	0.430505
O	-1.110117	0.574291	-0.289747
H	-1.638406	1.338846	-0.544032
H	-0.042184	-1.236364	-2.627412
H	2.523646	2.076260	-0.001657
H	0.914125	-1.532268	1.056317
O	2.732812	-0.681260	-1.346666
H	2.454927	-0.917434	-0.442325
O	0.983752	1.549803	1.198564
H	0.217085	1.277249	0.651185
H	1.888867	-0.546265	-1.820269
H	0.601234	1.894441	2.011655
O	3.222963	2.006533	-0.663594
H	3.141911	1.082560	-0.963685
O	0.238451	-0.317207	-2.568177
H	-0.254448	0.024441	-1.797251
O	1.763238	-1.139185	1.286339
H	1.554003	-0.190334	1.381887

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.405782
B1	F2	1.402148
B1	F4	1.408878
B1	O5	1.460605
O5	H6	0.963480
H7	O18	0.962868
H8	O16	0.965436
H9	O20	0.963544
O10	H11	0.975106
O10	H14	0.977122
O12	H15	0.962399
O12	H13	0.980657
O16	H17	0.974859
O18	H19	0.976729
O20	H21	0.976333

Solvation input


CPCM Dielectric	-0.12154374Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27173831	Eh
Nuclear Repulsion	649.25835028	Eh
Electronic Energy	-1430.53008859	Eh
One Electron Energy	-2391.36639068	Eh
Two Electron Energy	960.83630208	Eh
Potential Energy	-1557.83100607	Eh
Kinetic Energy	776.55926776	Eh
Virial Ratio	2.00606840

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.36649	-20.47216	-2.10567
y	6.01284	-5.48640	0.52644
z	-5.28898	5.82402	0.53504
μ [Debye]			5.68207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27173831	Eh
Dispersion correction	-0.00801576	Eh
Final Single Point Energy	-781.20733704	Eh
CPCM Dielectric	-0.12154374	Eh
Nuclear Repulsion	649.25835028	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF32_orca
B	-1.891069	-0.417201	0.444136
F	-3.141706	-0.621393	-0.153905
F	-2.091591	-0.033496	1.780945
F	-1.169532	-1.627346	0.429372
O	-1.111214	0.574417	-0.290100
H	-1.641266	1.338670	-0.540986
H	-0.042605	-1.233194	-2.633393
H	2.523422	2.075036	-0.004855
H	0.912027	-1.525357	1.052518
O	2.731715	-0.686514	-1.348817
H	2.455449	-0.918158	-0.442993
O	0.981086	1.554314	1.201960
H	0.215140	1.281374	0.654366
H	1.887569	-0.545938	-1.819674
H	0.599247	1.897632	2.014608
O	3.232284	1.996553	-0.655314
H	3.136596	1.078474	-0.969508
O	0.238016	-0.316426	-2.566001
H	-0.252631	0.022083	-1.792585
O	1.761585	-1.134547	1.284332
H	1.552671	-0.185533	1.381114

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.405168
B1	F2	1.401228
B1	F4	1.409001
B1	O5	1.459652
O5	H6	0.963318
H7	O18	0.961121
H8	O16	0.965268
H9	O20	0.963441
O10	H11	0.974935
O10	H14	0.976755
O12	H15	0.961283
O12	H13	0.980321
O16	H17	0.975061
O18	H19	0.976471
O20	H21	0.976545

Solvation input


CPCM Dielectric	-0.12158431Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27183316	Eh
Nuclear Repulsion	649.50768007	Eh
Electronic Energy	-1430.77951323	Eh
One Electron Energy	-2391.85508904	Eh
Two Electron Energy	961.07557580	Eh
Potential Energy	-1557.84144498	Eh
Kinetic Energy	776.56961182	Eh
Virial Ratio	2.00605512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.33115	-20.45997	-2.12883
y	6.04258	-5.49106	0.55153
z	-5.29440	5.81079	0.51639
μ [Debye]			5.74173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27183316	Eh
Dispersion correction	-0.00802098	Eh
Final Single Point Energy	-781.20735676	Eh
CPCM Dielectric	-0.12158431	Eh
Nuclear Repulsion	649.50768007	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF32_orca
B	-1.889223	-0.418703	0.443395
F	-3.139116	-0.625993	-0.154277
F	-2.090544	-0.035731	1.780069
F	-1.164657	-1.627391	0.428451
O	-1.111910	0.574374	-0.290813
H	-1.643228	1.338689	-0.538989
H	-0.043997	-1.231118	-2.637487
H	2.528300	2.071086	-0.001883
H	0.909881	-1.519929	1.050359
O	2.730571	-0.689956	-1.350483
H	2.455180	-0.919742	-0.443849
O	0.978842	1.558090	1.204507
H	0.213198	1.284368	0.657339
H	1.885955	-0.545438	-1.819622
H	0.597369	1.900663	2.017807
O	3.227557	1.994110	-0.662564
H	3.141556	1.070784	-0.963656
O	0.237391	-0.314946	-2.565780
H	-0.250172	0.022463	-1.789845
O	1.760130	-1.130723	1.282780
H	1.552118	-0.181494	1.379747

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.404954
B1	F2	1.400862
B1	F4	1.409307
B1	O5	1.459273
O5	H6	0.963363
H7	O18	0.961089
H8	O16	0.965083
H9	O20	0.963548
O10	H11	0.975001
O10	H14	0.976910
O12	H15	0.961423
O12	H13	0.980065
O16	H17	0.974979
O18	H19	0.976544
O20	H21	0.976579

Solvation input


CPCM Dielectric	-0.12157036Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27190647	Eh
Nuclear Repulsion	649.67092902	Eh
Electronic Energy	-1430.94283549	Eh
One Electron Energy	-2392.18546656	Eh
Two Electron Energy	961.24263107	Eh
Potential Energy	-1557.84074817	Eh
Kinetic Energy	776.56884171	Eh
Virial Ratio	2.00605621

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.32190	-20.43723	-2.11533
y	6.05864	-5.50426	0.55438
z	-5.27457	5.81495	0.54038
μ [Debye]			5.72551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27190647	Eh
Dispersion correction	-0.00802435	Eh
Final Single Point Energy	-781.20737475	Eh
CPCM Dielectric	-0.12157036	Eh
Nuclear Repulsion	649.67092902	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF32_orca
B	-1.889223	-0.418703	0.443395
F	-3.139116	-0.625993	-0.154277
F	-2.090544	-0.035731	1.780069
F	-1.164657	-1.627391	0.428451
O	-1.111910	0.574374	-0.290813
H	-1.643228	1.338689	-0.538989
H	-0.043997	-1.231118	-2.637487
H	2.528300	2.071086	-0.001883
H	0.909881	-1.519929	1.050359
O	2.730571	-0.689956	-1.350483
H	2.455180	-0.919742	-0.443849
O	0.978842	1.558090	1.204507
H	0.213198	1.284368	0.657339
H	1.885955	-0.545438	-1.819622
H	0.597369	1.900663	2.017807
O	3.227557	1.994110	-0.662564
H	3.141556	1.070784	-0.963656
O	0.237391	-0.314946	-2.565780
H	-0.250172	0.022463	-1.789845
O	1.760130	-1.130723	1.282780
H	1.552118	-0.181494	1.379747

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.404954
B1	F2	1.400862
B1	F4	1.409307
B1	O5	1.459273
O5	H6	0.963363
H7	O18	0.961089
H8	O16	0.965083
H9	O20	0.963548
O10	H11	0.975001
O10	H14	0.976910
O12	H15	0.961423
O12	H13	0.980065
O16	H17	0.974979
O18	H19	0.976544
O20	H21	0.976579

Solvation input


CPCM Dielectric	-0.12157124Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.27190744	Eh
Nuclear Repulsion	649.67092902	Eh
Electronic Energy	-1430.94283647	Eh
One Electron Energy	-2392.18541354	Eh
Two Electron Energy	961.24257707	Eh
Potential Energy	-1557.84070067	Eh
Kinetic Energy	776.56879323	Eh
Virial Ratio	2.00605628

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.32190	-20.43731	-2.11541
y	6.05864	-5.50434	0.55430
z	-5.27457	5.81494	0.54038
μ [Debye]			5.72566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27190744	Eh
Dispersion correction	-0.00802435	Eh
Final Single Point Energy	-781.20737573	Eh
CPCM Dielectric	-0.12157124	Eh
Nuclear Repulsion	649.67092902	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results