/6H2O/6Agua-BF3/acidity/water CONF33

Title:	/6H2O/6Agua-BF3/acidity/water CONF33_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498527
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 CONF33_orca
B	-1.684677	0.008130	-0.162221
F	-1.092839	-0.049974	-1.447317
F	-0.936987	0.900641	0.644233
F	-2.979401	0.540175	-0.297661
O	-1.690493	-1.330470	0.371155
H	-2.019169	-1.347275	1.276552
H	1.889086	0.101386	2.033899
H	1.223362	1.479081	0.583731
H	1.190544	-1.846241	1.463723
O	2.147019	-0.868899	-1.168561
H	1.439355	-0.566129	-1.745897
O	0.684211	2.109627	-2.429720
H	1.294410	2.170126	-1.689965
H	1.699667	-1.480373	-0.538371
H	0.067334	1.420860	-2.158455
O	2.150995	1.221104	0.625335
H	2.218543	0.511913	-0.051849
O	1.628228	-0.570835	2.695333
H	0.730495	-0.318961	2.938750
O	0.895513	-2.394649	0.708820
H	-0.024187	-2.099929	0.562849

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	F4	1.406317
B1	F3	1.416328
B1	F2	1.416023
B1	O5	1.440963
O5	H6	0.963356
H7	O18	0.978480
H8	O16	0.963735
H9	O20	0.978608
O10	H14	0.985476
O10	H11	0.962172
O12	H15	0.963598
O12	H13	0.960854
O16	H17	0.982900
O18	H19	0.963648
O20	H21	0.976737

Solvation input


CPCM Dielectric	-0.12151414Eh
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	-781.27139172	Eh
Nuclear Repulsion	658.85233165	Eh
Electronic Energy	-1440.12372337	Eh
One Electron Energy	-2410.31117595	Eh
Two Electron Energy	970.18745258	Eh
Potential Energy	-1557.80823848	Eh
Kinetic Energy	776.53684677	Eh
Virial Ratio	2.00609700

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.52451	-15.98145	-0.45694
y	-2.98574	3.05390	0.06816
z	3.94427	-2.32072	1.62356
μ [Debye]			4.29057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27139172	Eh
Dispersion correction	-0.00815437	Eh
Final Single Point Energy	-781.20914706	Eh
CPCM Dielectric	-0.12151414	Eh
Nuclear Repulsion	658.85233165	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF33_orca
B	-1.684719	0.008094	-0.160215
F	-1.095217	-0.046848	-1.446511
F	-0.932147	0.894571	0.647041
F	-2.977412	0.545533	-0.291102
O	-1.692698	-1.332623	0.366476
H	-2.020234	-1.355257	1.271149
H	1.889430	0.099435	2.034652
H	1.223089	1.478799	0.580828
H	1.186530	-1.844388	1.464026
O	2.149393	-0.868761	-1.168773
H	1.442072	-0.564851	-1.746244
O	0.683880	2.108221	-2.433188
H	1.292384	2.169833	-1.691974
H	1.701669	-1.479698	-0.538210
H	0.065716	1.420817	-2.161670
O	2.150342	1.219796	0.626547
H	2.220411	0.511301	-0.051059
O	1.627538	-0.569660	2.699581
H	0.732769	-0.312389	2.943915
O	0.893551	-2.393395	0.708903
H	-0.025358	-2.099209	0.560219

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	F4	1.406068
B1	F3	1.415581
B1	F2	1.416012
B1	O5	1.440482
O5	H6	0.962406
H7	O18	0.978982
H8	O16	0.963831
H9	O20	0.978497
O10	H14	0.985551
O10	H11	0.962360
O12	H15	0.963521
O12	H13	0.960974
O16	H17	0.982866
O18	H19	0.962548
O20	H21	0.976241

Solvation input


CPCM Dielectric	-0.12146076Eh
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	-781.27137093	Eh
Nuclear Repulsion	658.85326396	Eh
Electronic Energy	-1440.12463489	Eh
One Electron Energy	-2410.31280236	Eh
Two Electron Energy	970.18816747	Eh
Potential Energy	-1557.81436385	Eh
Kinetic Energy	776.54299292	Eh
Virial Ratio	2.00608901

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.51838	-15.97474	-0.45636
y	-2.98838	3.05828	0.06989
z	3.91822	-2.30315	1.61507
μ [Debye]			4.26962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27137093	Eh
Dispersion correction	-0.00815168	Eh
Final Single Point Energy	-781.20914503	Eh
CPCM Dielectric	-0.12146076	Eh
Nuclear Repulsion	658.85326396	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF33_orca
B	-1.683208	0.009027	-0.157094
F	-1.095061	-0.042174	-1.444465
F	-0.927780	0.889725	0.652357
F	-2.974057	0.550768	-0.284382
O	-1.694605	-1.334189	0.361061
H	-2.025060	-1.366480	1.263563
H	1.887204	0.105318	2.040280
H	1.224309	1.473910	0.582294
H	1.180654	-1.842810	1.463743
O	2.153579	-0.868982	-1.169790
H	1.448279	-0.561850	-1.748252
O	0.678365	2.109344	-2.437596
H	1.290019	2.166830	-1.698539
H	1.703229	-1.478745	-0.540232
H	0.063058	1.418620	-2.168205
O	2.152448	1.217748	0.626743
H	2.223341	0.508675	-0.049944
O	1.629074	-0.566697	2.704263
H	0.736402	-0.309193	2.953304
O	0.889801	-2.390932	0.707597
H	-0.029000	-2.098599	0.557673

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	F4	1.405694
B1	F3	1.414748
B1	F2	1.416285
B1	O5	1.439737
O5	H6	0.961641
H7	O18	0.979341
H8	O16	0.963865
H9	O20	0.978156
O10	H14	0.985378
O10	H11	0.962495
O12	H15	0.963470
O12	H13	0.961057
O16	H17	0.982708
O18	H19	0.961870
O20	H21	0.975772

Solvation input


CPCM Dielectric	-0.12151968Eh
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	-781.27131985	Eh
Nuclear Repulsion	658.80519285	Eh
Electronic Energy	-1440.07651270	Eh
One Electron Energy	-2410.22275117	Eh
Two Electron Energy	970.14623847	Eh
Potential Energy	-1557.82005915	Eh
Kinetic Energy	776.54873931	Eh
Virial Ratio	2.00608150

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.50004	-15.96119	-0.46115
y	-3.00746	3.06202	0.05456
z	3.88650	-2.27434	1.61216
μ [Debye]			4.26439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27131985	Eh
Dispersion correction	-0.00814502	Eh
Final Single Point Energy	-781.20913857	Eh
CPCM Dielectric	-0.12151968	Eh
Nuclear Repulsion	658.80519285	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF33_orca
B	-1.680692	0.010359	-0.153954
F	-1.095231	-0.036434	-1.443333
F	-0.920706	0.883988	0.658239
F	-2.969601	0.557424	-0.275493
O	-1.696832	-1.335902	0.354620
H	-2.031809	-1.379063	1.255086
H	1.889830	0.103040	2.044991
H	1.224621	1.470415	0.581136
H	1.175420	-1.840443	1.462437
O	2.158846	-0.868267	-1.170293
H	1.456049	-0.558494	-1.750362
O	0.678910	2.100148	-2.448103
H	1.281059	2.167245	-1.701991
H	1.705568	-1.477466	-0.542750
H	0.054039	1.420253	-2.172722
O	2.152579	1.214489	0.630058
H	2.227070	0.506952	-0.047805
O	1.629726	-0.563986	2.713350
H	0.738379	-0.300648	2.961924
O	0.886064	-2.388306	0.706187
H	-0.032330	-2.095960	0.553208

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	F4	1.405467
B1	F3	1.414378
B1	F2	1.416846
B1	O5	1.439210
O5	H6	0.961723
H7	O18	0.979429
H8	O16	0.963845
H9	O20	0.977648
O10	H14	0.985086
O10	H11	0.962478
O12	H15	0.963616
O12	H13	0.961129
O16	H17	0.982678
O18	H19	0.962099
O20	H21	0.975867

Solvation input


CPCM Dielectric	-0.12135991Eh
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	-781.27130213	Eh
Nuclear Repulsion	658.73932684	Eh
Electronic Energy	-1440.01062897	Eh
One Electron Energy	-2410.09575011	Eh
Two Electron Energy	970.08512114	Eh
Potential Energy	-1557.81936905	Eh
Kinetic Energy	776.54806692	Eh
Virial Ratio	2.00608235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.46461	-15.94789	-0.48328
y	-3.01505	3.07899	0.06395
z	3.84889	-2.24601	1.60287
μ [Debye]			4.25844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27130213	Eh
Dispersion correction	-0.0081393	Eh
Final Single Point Energy	-781.20914693	Eh
CPCM Dielectric	-0.12135991	Eh
Nuclear Repulsion	658.73932684	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF33_orca
B	-1.680692	0.010359	-0.153954
F	-1.095231	-0.036434	-1.443333
F	-0.920706	0.883988	0.658239
F	-2.969601	0.557424	-0.275493
O	-1.696832	-1.335902	0.354620
H	-2.031809	-1.379063	1.255086
H	1.889830	0.103040	2.044991
H	1.224621	1.470415	0.581136
H	1.175420	-1.840443	1.462437
O	2.158846	-0.868267	-1.170293
H	1.456049	-0.558494	-1.750362
O	0.678910	2.100148	-2.448103
H	1.281059	2.167245	-1.701991
H	1.705568	-1.477466	-0.542750
H	0.054039	1.420253	-2.172722
O	2.152579	1.214489	0.630058
H	2.227070	0.506952	-0.047805
O	1.629726	-0.563986	2.713350
H	0.738379	-0.300648	2.961924
O	0.886064	-2.388306	0.706187
H	-0.032330	-2.095960	0.553208

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	F4	1.405467
B1	F3	1.414378
B1	F2	1.416846
B1	O5	1.439210
O5	H6	0.961723
H7	O18	0.979429
H8	O16	0.963845
H9	O20	0.977648
O10	H14	0.985086
O10	H11	0.962478
O12	H15	0.963616
O12	H13	0.961129
O16	H17	0.982678
O18	H19	0.962099
O20	H21	0.975867

Solvation input


CPCM Dielectric	-0.12135976Eh
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	-781.27129888	Eh
Nuclear Repulsion	658.73932684	Eh
Electronic Energy	-1440.01062572	Eh
One Electron Energy	-2410.09535558	Eh
Two Electron Energy	970.08472987	Eh
Potential Energy	-1557.81912548	Eh
Kinetic Energy	776.54782660	Eh
Virial Ratio	2.00608265

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.46461	-15.94785	-0.48324
y	-3.01505	3.07884	0.06379
z	3.84889	-2.24606	1.60282
μ [Debye]			4.25828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27129888	Eh
Dispersion correction	-0.0081393	Eh
Final Single Point Energy	-781.20914368	Eh
CPCM Dielectric	-0.12135976	Eh
Nuclear Repulsion	658.73932684	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