/8H2O/8h2O-BF3/water CONF48

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF48_orca
B	0.634359	-1.623787	-0.541400
F	-0.384095	-2.323633	-1.181381
F	1.754571	-2.424525	-0.354877
F	0.987359	-0.505883	-1.304786
O	0.136911	-1.213401	0.812453
H	0.707341	-0.465389	1.271112
H	-0.873466	-0.945093	0.891807
H	-0.029632	1.575009	-2.045949
H	-2.202475	-0.762046	-2.006613
O	-2.263099	-0.564095	1.047299
H	-2.557283	-0.371765	0.135420
O	1.477490	0.624986	1.837176
H	1.026419	1.411939	1.458397
H	-2.290305	0.309679	1.513003
H	2.347515	0.560174	1.384296
O	-0.795575	2.053372	-1.712644
H	-1.504081	1.380748	-1.693562
O	-2.673217	-0.007376	-1.637134
H	-3.515193	0.020655	-2.104955
O	-0.071998	2.607925	0.801291
H	-0.336010	2.420249	-0.135524
H	0.214410	3.526677	0.820464
O	3.828991	0.252323	0.478278
H	3.505658	0.300674	-0.427831
H	3.979764	-0.688761	0.617069
O	-2.270530	1.860484	2.217367
H	-3.023552	2.320793	1.834499
H	-1.490934	2.224338	1.745296

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	1.398956
B1	F3	1.389549
B1	O5	1.499596
B1	F2	1.391621
O5	H6	1.046556
O5	H7	1.048403
H8	O16	0.962597
H9	O18	0.963140
O10	H14	0.990506
O10	H11	0.977271
O12	H15	0.982977
O12	H13	0.982972
O16	H17	0.977122
O18	H19	0.963621
O20	H22	0.962550
O20	H21	0.991235
O23	H24	0.963284
O23	H25	0.963138
O26	H28	0.981331
O26	H27	0.962037

Solvation input


CPCM Dielectric	-0.08285915Eh
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	-934.31294441	Eh
Nuclear Repulsion	941.84648745	Eh
Electronic Energy	-1876.15943186	Eh
One Electron Energy	-3172.14880520	Eh
Two Electron Energy	1295.98937334	Eh
Potential Energy	-1862.83588921	Eh
Kinetic Energy	928.52294480	Eh
Virial Ratio	2.00623571

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.56108	6.81934	-1.74174
y	19.00427	-15.95446	3.04980
z	5.88281	-7.94029	-2.05748
μ [Debye]			10.34614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31294441	Eh
Dispersion correction	-0.01162438	Eh
Final Single Point Energy	-934.23059867	Eh
CPCM Dielectric	-0.08285915	Eh
Nuclear Repulsion	941.84648745	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF48_orca
B	0.633549	-1.622212	-0.543408
F	-0.384458	-2.323757	-1.182155
F	1.753459	-2.423720	-0.358245
F	0.986426	-0.504511	-1.306642
O	0.136551	-1.211296	0.809966
H	0.708020	-0.464334	1.269532
H	-0.873631	-0.942600	0.890784
H	-0.029823	1.568648	-2.042676
H	-2.205936	-0.763677	-2.015103
O	-2.263280	-0.564542	1.049512
H	-2.558137	-0.375230	0.137084
O	1.477447	0.625010	1.838032
H	1.025926	1.412446	1.460394
H	-2.290525	0.310535	1.512300
H	2.347255	0.561958	1.383828
O	-0.794195	2.052939	-1.714212
H	-1.504785	1.383119	-1.692488
O	-2.672444	-0.011075	-1.634607
H	-3.517067	0.023127	-2.096770
O	-0.071267	2.607883	0.800901
H	-0.333827	2.419889	-0.136114
H	0.214331	3.526943	0.819873
O	3.830213	0.252054	0.481176
H	3.511554	0.302403	-0.426381
H	3.977132	-0.689771	0.620402
O	-2.270275	1.860862	2.217223
H	-3.023119	2.318262	1.829885
H	-1.489745	2.224927	1.746488

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	1.398679
B1	F3	1.389568
B1	O5	1.499160
B1	F2	1.391582
O5	H6	1.046771
O5	H7	1.048426
H8	O16	0.962648
H9	O18	0.963751
O10	H14	0.990290
O10	H11	0.977397
O12	H15	0.983282
O12	H13	0.983126
O16	H17	0.976765
O18	H19	0.963407
O20	H22	0.962599
O20	H21	0.991099
O23	H24	0.963192
O23	H25	0.963329
O26	H28	0.981510
O26	H27	0.962299

Solvation input


CPCM Dielectric	-0.08304447Eh
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	-934.31297700	Eh
Nuclear Repulsion	941.85687911	Eh
Electronic Energy	-1876.16985611	Eh
One Electron Energy	-3172.17231770	Eh
Two Electron Energy	1296.00246159	Eh
Potential Energy	-1862.83588751	Eh
Kinetic Energy	928.52291051	Eh
Virial Ratio	2.00623578

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.55900	6.81254	-1.74645
y	18.99906	-15.94307	3.05599
z	5.89758	-7.95552	-2.05793
μ [Debye]			10.36364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.312977	Eh
Dispersion correction	-0.01162466	Eh
Final Single Point Energy	-934.23063399	Eh
CPCM Dielectric	-0.08304447	Eh
Nuclear Repulsion	941.85687911	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF48_orca
B	0.632786	-1.618459	-0.547745
F	-0.384246	-2.321912	-1.185902
F	1.753067	-2.420059	-0.364215
F	0.985153	-0.500507	-1.310322
O	0.135978	-1.208088	0.805133
H	0.707229	-0.462068	1.267287
H	-0.874948	-0.942330	0.889275
H	-0.029074	1.562304	-2.040190
H	-2.214457	-0.768732	-2.017800
O	-2.263978	-0.565228	1.051074
H	-2.558264	-0.374724	0.138547
O	1.476767	0.624785	1.839249
H	1.027866	1.412455	1.458764
H	-2.288908	0.309545	1.514354
H	2.348241	0.561150	1.387705
O	-0.792093	2.050910	-1.714710
H	-1.503677	1.382950	-1.692645
O	-2.675586	-0.015113	-1.631988
H	-3.522535	0.022906	-2.089086
O	-0.068425	2.608201	0.800875
H	-0.333063	2.420478	-0.135323
H	0.216521	3.527505	0.818868
O	3.832318	0.251945	0.487048
H	3.516079	0.303460	-0.421175
H	3.977736	-0.690163	0.626587
O	-2.269203	1.861031	2.215088
H	-3.022634	2.316667	1.826454
H	-1.489319	2.225351	1.743358

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	1.398393
B1	F3	1.389703
B1	O5	1.498500
B1	F2	1.391562
O5	H6	1.047120
O5	H7	1.048656
H8	O16	0.962741
H9	O18	0.964071
O10	H14	0.990191
O10	H11	0.977549
O12	H15	0.983569
O12	H13	0.983212
O16	H17	0.976222
O18	H19	0.963175
O20	H22	0.962620
O20	H21	0.990828
O23	H24	0.963084
O23	H25	0.963424
O26	H28	0.981569
O26	H27	0.962444

Solvation input


CPCM Dielectric	-0.08309784Eh
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	-934.31298882	Eh
Nuclear Repulsion	941.90228603	Eh
Electronic Energy	-1876.21527485	Eh
One Electron Energy	-3172.26666409	Eh
Two Electron Energy	1296.05138924	Eh
Potential Energy	-1862.83691800	Eh
Kinetic Energy	928.52392917	Eh
Virial Ratio	2.00623469

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.55846	6.80662	-1.75184
y	18.96950	-15.91431	3.05519
z	5.93882	-7.98629	-2.04747
μ [Debye]			10.35458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31298882	Eh
Dispersion correction	-0.0116258	Eh
Final Single Point Energy	-934.23064132	Eh
CPCM Dielectric	-0.08309784	Eh
Nuclear Repulsion	941.90228603	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF48_orca
B	0.632786	-1.618459	-0.547745
F	-0.384246	-2.321912	-1.185902
F	1.753067	-2.420059	-0.364215
F	0.985153	-0.500507	-1.310322
O	0.135978	-1.208088	0.805133
H	0.707229	-0.462068	1.267287
H	-0.874948	-0.942330	0.889275
H	-0.029074	1.562304	-2.040190
H	-2.214457	-0.768732	-2.017800
O	-2.263978	-0.565228	1.051074
H	-2.558264	-0.374724	0.138547
O	1.476767	0.624785	1.839249
H	1.027866	1.412455	1.458764
H	-2.288908	0.309545	1.514354
H	2.348241	0.561150	1.387705
O	-0.792093	2.050910	-1.714710
H	-1.503677	1.382950	-1.692645
O	-2.675586	-0.015113	-1.631988
H	-3.522535	0.022906	-2.089086
O	-0.068425	2.608201	0.800875
H	-0.333063	2.420478	-0.135323
H	0.216521	3.527505	0.818868
O	3.832318	0.251945	0.487048
H	3.516079	0.303460	-0.421175
H	3.977736	-0.690163	0.626587
O	-2.269203	1.861031	2.215088
H	-3.022634	2.316667	1.826454
H	-1.489319	2.225351	1.743358

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	1.398393
B1	F3	1.389703
B1	O5	1.498500
B1	F2	1.391562
O5	H6	1.047120
O5	H7	1.048656
H8	O16	0.962741
H9	O18	0.964071
O10	H14	0.990191
O10	H11	0.977549
O12	H15	0.983569
O12	H13	0.983212
O16	H17	0.976222
O18	H19	0.963175
O20	H22	0.962620
O20	H21	0.990828
O23	H24	0.963084
O23	H25	0.963424
O26	H28	0.981569
O26	H27	0.962444

Solvation input


CPCM Dielectric	-0.08309055Eh
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	-934.31300567	Eh
Nuclear Repulsion	941.90228603	Eh
Electronic Energy	-1876.21529170	Eh
One Electron Energy	-3172.26683953	Eh
Two Electron Energy	1296.05154784	Eh
Potential Energy	-1862.83686716	Eh
Kinetic Energy	928.52386149	Eh
Virial Ratio	2.00623478

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.55846	6.80684	-1.75161
y	18.96950	-15.91327	3.05623
z	5.93882	-7.98585	-2.04703
μ [Debye]			10.35576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31300567	Eh
Dispersion correction	-0.0116258	Eh
Final Single Point Energy	-934.23065816	Eh
CPCM Dielectric	-0.08309055	Eh
Nuclear Repulsion	941.90228603	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF48_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495931
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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 )

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