/6H2O/6Agua-BF3/acidity/water CONF7

Title:	/6H2O/6Agua-BF3/acidity/water CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498557
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF7_orca
B	-1.807513	-0.199780	0.049024
F	-1.745463	-1.577992	0.385247
F	-1.313431	-0.043430	-1.273738
F	-3.161441	0.182015	0.075744
O	-0.988670	0.616868	0.943106
H	-1.400152	0.750958	1.811614
H	2.181649	0.088837	1.073280
H	0.024831	2.041111	0.485422
H	1.435749	-1.908665	0.759780
O	1.534280	-0.853380	-2.022439
H	0.659106	-0.435631	-1.980714
O	2.748790	1.065929	-0.308631
H	2.038799	1.736394	-0.240231
H	1.482859	-1.542798	-1.323160
H	2.412313	0.442220	-0.979075
O	0.614323	2.753111	0.158082
H	0.980901	3.159383	0.956707
O	1.718181	-0.456537	1.749253
H	0.804738	-0.144562	1.681410
O	1.180436	-2.608719	0.118410
H	0.217369	-2.563490	0.118294

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	1.406983
B1	F2	1.419987
B1	F3	1.420655
B1	O5	1.461780
O5	H6	0.970363
H7	O18	0.984467
H8	O16	0.980610
H9	O20	0.983166
O10	H14	0.983327
O10	H11	0.970662
O12	H13	0.978922
O12	H15	0.975564
O16	H17	0.968111
O18	H19	0.967631
O20	H21	0.964128

Solvation input


CPCM Dielectric	-0.11737791Eh
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	-781.27787624	Eh
Nuclear Repulsion	660.24921674	Eh
Electronic Energy	-1441.52709297	Eh
One Electron Energy	-2413.70346466	Eh
Two Electron Energy	972.17637169	Eh
Potential Energy	-1557.69111440	Eh
Kinetic Energy	776.41323816	Eh
Virial Ratio	2.00626553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.10119	-18.70705	-0.60587
y	3.78572	-2.40049	1.38523
z	3.03398	-1.19964	1.83434
μ [Debye]			6.04219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27787624	Eh
Dispersion correction	-0.00829417	Eh
Final Single Point Energy	-781.21080241	Eh
CPCM Dielectric	-0.11737791	Eh
Nuclear Repulsion	660.24921674	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF7_orca
B	-1.793104	-0.197012	0.050489
F	-1.718748	-1.573556	0.375323
F	-1.298425	-0.025726	-1.263208
F	-3.144134	0.180737	0.082979
O	-0.980560	0.615660	0.941343
H	-1.394155	0.744592	1.802284
H	2.184800	0.086048	1.072591
H	0.012409	2.051819	0.457629
H	1.433240	-1.906936	0.761693
O	1.526751	-0.851757	-2.015885
H	0.652093	-0.445649	-1.987189
O	2.753690	1.056997	-0.317419
H	2.038292	1.719945	-0.222308
H	1.465565	-1.545950	-1.326672
H	2.404547	0.431157	-0.979671
O	0.619329	2.761166	0.162692
H	0.946562	3.158354	0.977387
O	1.714140	-0.452267	1.747256
H	0.802369	-0.134706	1.673961
O	1.178080	-2.605637	0.119987
H	0.214913	-2.565440	0.124127

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	1.403222
B1	F2	1.416305
B1	F3	1.414159
B1	O5	1.454058
O5	H6	0.963796
H7	O18	0.983095
H8	O16	0.979037
H9	O20	0.982383
O10	H14	0.980134
O10	H11	0.964766
O12	H13	0.979970
O12	H15	0.975784
O16	H17	0.963622
O18	H19	0.968268
O20	H21	0.964014

Solvation input


CPCM Dielectric	-0.11675417Eh
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	-781.27910884	Eh
Nuclear Repulsion	662.17112572	Eh
Electronic Energy	-1443.45023455	Eh
One Electron Energy	-2417.52464737	Eh
Two Electron Energy	974.07441282	Eh
Potential Energy	-1557.78389267	Eh
Kinetic Energy	776.50478383	Eh
Virial Ratio	2.00614848

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.91323	-18.61454	-0.70131
y	3.71589	-2.37471	1.34118
z	3.01048	-1.19051	1.81997
μ [Debye]			6.01654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27910884	Eh
Dispersion correction	-0.00832775	Eh
Final Single Point Energy	-781.21140027	Eh
CPCM Dielectric	-0.11675417	Eh
Nuclear Repulsion	662.17112572	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF7_orca
B	-1.776038	-0.193873	0.047647
F	-1.696008	-1.570477	0.362575
F	-1.289039	-0.014057	-1.263233
F	-3.126468	0.176890	0.090199
O	-0.968440	0.613894	0.939690
H	-1.385545	0.740862	1.796732
H	2.190112	0.076952	1.075695
H	0.010663	2.055128	0.445438
H	1.429931	-1.905029	0.761861
O	1.516715	-0.855204	-2.015399
H	0.643254	-0.450981	-1.988949
O	2.750964	1.046202	-0.323576
H	2.042795	1.714455	-0.214739
H	1.459304	-1.540795	-1.319045
H	2.388543	0.423332	-0.982986
O	0.620366	2.766576	0.167723
H	0.917413	3.164609	0.992449
O	1.706645	-0.448997	1.749853
H	0.797912	-0.124333	1.662165
O	1.173827	-2.606266	0.123716
H	0.210754	-2.567064	0.129592

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	1.401049
B1	F2	1.414434
B1	F3	1.409932
B1	O5	1.449290
O5	H6	0.961571
H7	O18	0.982269
H8	O16	0.977252
H9	O20	0.982116
O10	H14	0.978897
O10	H11	0.962824
O12	H13	0.979750
O12	H15	0.976800
O16	H17	0.962725
O18	H19	0.968964
O20	H21	0.963888

Solvation input


CPCM Dielectric	-0.11651432Eh
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	-781.27983143	Eh
Nuclear Repulsion	663.70935214	Eh
Electronic Energy	-1444.98918357	Eh
One Electron Energy	-2420.56526967	Eh
Two Electron Energy	975.57608610	Eh
Potential Energy	-1557.81537653	Eh
Kinetic Energy	776.53554510	Eh
Virial Ratio	2.00610955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.76687	-18.51005	-0.74317
y	3.69335	-2.34523	1.34812
z	3.02459	-1.21307	1.81152
μ [Debye]			6.04249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27983143	Eh
Dispersion correction	-0.00836166	Eh
Final Single Point Energy	-781.2115313	Eh
CPCM Dielectric	-0.11651432	Eh
Nuclear Repulsion	663.70935214	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF7_orca
B	-1.766915	-0.192488	0.044658
F	-1.683535	-1.570998	0.351439
F	-1.288857	-0.005899	-1.267346
F	-3.118245	0.173902	0.097337
O	-0.957814	0.611102	0.937181
H	-1.376213	0.739629	1.793724
H	2.190762	0.076089	1.079087
H	0.013005	2.056347	0.441537
H	1.425943	-1.906391	0.768777
O	1.513596	-0.852786	-2.009454
H	0.636927	-0.453387	-1.993803
O	2.749733	1.042556	-0.326743
H	2.044532	1.712024	-0.214842
H	1.448562	-1.545347	-1.320337
H	2.382691	0.417951	-0.982436
O	0.620527	2.771912	0.171925
H	0.902192	3.170640	1.001344
O	1.701900	-0.446231	1.751205
H	0.794060	-0.120242	1.654269
O	1.174042	-2.606464	0.127984
H	0.210768	-2.570099	0.131901

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	1.401110
B1	F2	1.414693
B1	F3	1.408797
B1	O5	1.448102
O5	H6	0.961895
H7	O18	0.981604
H8	O16	0.976630
H9	O20	0.981923
O10	H14	0.979159
O10	H11	0.963490
O12	H13	0.978784
O12	H15	0.977131
O16	H17	0.962421
O18	H19	0.969453
O20	H21	0.963968

Solvation input


CPCM Dielectric	-0.11632976Eh
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	-781.28012894	Eh
Nuclear Repulsion	664.33242486	Eh
Electronic Energy	-1445.61255380	Eh
One Electron Energy	-2421.82144410	Eh
Two Electron Energy	976.20889030	Eh
Potential Energy	-1557.82393762	Eh
Kinetic Energy	776.54380869	Eh
Virial Ratio	2.00609923

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.69133	-18.46596	-0.77463
y	3.67263	-2.34181	1.33082
z	3.03640	-1.24390	1.79250
μ [Debye]			6.00651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28012894	Eh
Dispersion correction	-0.0083768	Eh
Final Single Point Energy	-781.21155741	Eh
CPCM Dielectric	-0.11632976	Eh
Nuclear Repulsion	664.33242486	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF7_orca
B	-1.762286	-0.192618	0.040991
F	-1.674978	-1.573767	0.339574
F	-1.295883	0.001200	-1.274242
F	-3.114808	0.170772	0.107534
O	-0.946966	0.606604	0.932127
H	-1.364754	0.739594	1.789119
H	2.190343	0.074778	1.082384
H	0.016827	2.057324	0.438192
H	1.425365	-1.907582	0.771489
O	1.509605	-0.853711	-2.006589
H	0.632003	-0.455127	-1.994289
O	2.750257	1.038184	-0.331131
H	2.051205	1.712071	-0.213538
H	1.446499	-1.542895	-1.313424
H	2.373679	0.414042	-0.982774
O	0.622041	2.777702	0.176086
H	0.889708	3.177212	1.009588
O	1.696418	-0.444126	1.752874
H	0.789529	-0.117195	1.646015
O	1.173563	-2.609162	0.132196
H	0.210296	-2.571487	0.135235

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	1.402068
B1	F2	1.415750
B1	F3	1.408877
B1	O5	1.448318
O5	H6	0.962636
H7	O18	0.981214
H8	O16	0.976692
H9	O20	0.981995
O10	H14	0.979507
O10	H11	0.963953
O12	H13	0.978072
O12	H15	0.977754
O16	H17	0.962278
O18	H19	0.969923
O20	H21	0.964008

Solvation input


CPCM Dielectric	-0.11637495Eh
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	-781.28025013	Eh
Nuclear Repulsion	664.46702861	Eh
Electronic Energy	-1445.74727874	Eh
One Electron Energy	-2422.07682998	Eh
Two Electron Energy	976.32955125	Eh
Potential Energy	-1557.81884795	Eh
Kinetic Energy	776.53859782	Eh
Virial Ratio	2.00610614

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.66449	-18.45322	-0.78874
y	3.67677	-2.34009	1.33668
z	3.06082	-1.27073	1.79009
μ [Debye]			6.02210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28025013	Eh
Dispersion correction	-0.0083871	Eh
Final Single Point Energy	-781.21156293	Eh
CPCM Dielectric	-0.11637495	Eh
Nuclear Repulsion	664.46702861	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF7_orca
B	-1.762286	-0.192618	0.040991
F	-1.674978	-1.573767	0.339574
F	-1.295883	0.001200	-1.274242
F	-3.114808	0.170772	0.107534
O	-0.946966	0.606604	0.932127
H	-1.364754	0.739594	1.789119
H	2.190343	0.074778	1.082384
H	0.016827	2.057324	0.438192
H	1.425365	-1.907582	0.771489
O	1.509605	-0.853711	-2.006589
H	0.632003	-0.455127	-1.994289
O	2.750257	1.038184	-0.331131
H	2.051205	1.712071	-0.213538
H	1.446499	-1.542895	-1.313424
H	2.373679	0.414042	-0.982774
O	0.622041	2.777702	0.176086
H	0.889708	3.177212	1.009588
O	1.696418	-0.444126	1.752874
H	0.789529	-0.117195	1.646015
O	1.173563	-2.609162	0.132196
H	0.210296	-2.571487	0.135235

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	1.402068
B1	F2	1.415750
B1	F3	1.408877
B1	O5	1.448318
O5	H6	0.962636
H7	O18	0.981214
H8	O16	0.976692
H9	O20	0.981995
O10	H14	0.979507
O10	H11	0.963953
O12	H13	0.978072
O12	H15	0.977754
O16	H17	0.962278
O18	H19	0.969923
O20	H21	0.964008

Solvation input


CPCM Dielectric	-0.11637441Eh
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	-781.28024956	Eh
Nuclear Repulsion	664.46702861	Eh
Electronic Energy	-1445.74727817	Eh
One Electron Energy	-2422.07692235	Eh
Two Electron Energy	976.32964419	Eh
Potential Energy	-1557.81873663	Eh
Kinetic Energy	776.53848707	Eh
Virial Ratio	2.00610628

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.66449	-18.45332	-0.78884
y	3.67677	-2.34018	1.33659
z	3.06082	-1.27073	1.79009
μ [Debye]			6.02205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28024956	Eh
Dispersion correction	-0.0083871	Eh
Final Single Point Energy	-781.21156235	Eh
CPCM Dielectric	-0.11637441	Eh
Nuclear Repulsion	664.46702861	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances