/9H2O/9Agua-BF3/water CONF10

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF10_orca
B	0.986449	-1.695606	-0.352796
F	0.067565	-2.718747	-0.558644
F	0.833534	-1.187236	0.949951
F	2.286953	-2.161547	-0.509566
O	0.746672	-0.631600	-1.370238
H	-0.246721	-0.387024	-1.590417
H	1.301247	0.258954	-1.240270
H	-3.672697	0.815006	2.059729
H	4.077606	-0.335840	0.422613
H	-2.261636	-2.188513	0.191587
O	2.055388	1.449102	-1.034202
H	1.444468	2.055194	-0.550098
O	-1.612089	-0.038574	-1.949349
H	-2.170200	-0.627843	-1.405451
H	2.732684	1.180065	-0.373419
H	-1.809459	0.867317	-1.600741
O	3.799271	0.482038	0.850604
H	3.145398	0.191592	1.496195
O	-2.924963	0.767940	1.454070
H	-2.993656	-0.100700	1.009629
O	-2.958348	-1.560209	-0.033241
H	-3.751289	-2.091283	-0.173270
O	-2.237189	2.337819	-0.819931
H	-2.634457	1.924407	-0.033948
H	-1.375540	2.661534	-0.494889
O	-0.342324	1.223154	2.294360
H	0.124773	0.439406	1.978046
H	-1.282024	1.043371	2.079773
O	0.244661	2.910506	0.308909
H	0.065975	2.337440	1.099504
H	0.479617	3.778483	0.654215

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	F3	1.406760
B1	O5	1.491573
B1	F4	1.390320
B1	F2	1.390517
O5	H7	1.057134
O5	H6	1.046483
H8	O19	0.963402
H9	O17	0.964143
H10	O21	0.964739
O11	H15	0.983740
O11	H12	0.987384
O13	H14	0.977011
O13	H16	0.990516
O17	H18	0.963689
O19	H20	0.978152
O21	H22	0.964574
O23	H24	0.972883
O23	H25	0.976157
O26	H28	0.980513
O26	H27	0.965658
O29	H30	0.992660
O29	H31	0.963237

Solvation input


CPCM Dielectric	-0.08560997Eh
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	-1010.60856747	Eh
Nuclear Repulsion	1087.77039466	Eh
Electronic Energy	-2098.37896212	Eh
One Electron Energy	-3568.10406194	Eh
Two Electron Energy	1469.72509982	Eh
Potential Energy	-2014.89770708	Eh
Kinetic Energy	1004.28913962	Eh
Virial Ratio	2.00629244

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.65357	9.60474	-3.04883
y	18.72145	-18.34624	0.37521
z	4.10985	-1.43289	2.67696
μ [Debye]			10.35678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60856747	Eh
Dispersion correction	-0.01343218	Eh
Final Single Point Energy	-1010.51396145	Eh
CPCM Dielectric	-0.08560997	Eh
Nuclear Repulsion	1087.77039466	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF10_orca
B	0.988343	-1.695319	-0.354019
F	0.069165	-2.718426	-0.558619
F	0.837089	-1.187886	0.949034
F	2.288182	-2.161815	-0.512448
O	0.747386	-0.631634	-1.371563
H	-0.246067	-0.384791	-1.589224
H	1.304415	0.257267	-1.243169
H	-3.674380	0.817003	2.059831
H	4.075030	-0.335276	0.422871
H	-2.268881	-2.198204	0.201927
O	2.055437	1.449874	-1.035761
H	1.444898	2.054217	-0.549221
O	-1.611626	-0.038808	-1.947818
H	-2.168731	-0.628658	-1.403947
H	2.733609	1.180071	-0.376187
H	-1.810520	0.866715	-1.599331
O	3.799572	0.483484	0.849472
H	3.147054	0.194990	1.497031
O	-2.928492	0.771493	1.453259
H	-2.994510	-0.098589	1.012047
O	-2.953935	-1.561840	-0.031297
H	-3.750361	-2.083229	-0.179762
O	-2.236268	2.338372	-0.820976
H	-2.634741	1.925921	-0.035170
H	-1.374316	2.660663	-0.495179
O	-0.343674	1.220301	2.293433
H	0.121547	0.436993	1.976782
H	-1.283107	1.041839	2.079241
O	0.245479	2.909215	0.310620
H	0.060405	2.338470	1.100624
H	0.481679	3.776206	0.656226

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	F3	1.406525
B1	O5	1.491604
B1	F4	1.390072
B1	F2	1.390503
O5	H7	1.056840
O5	H6	1.046545
H8	O19	0.962471
H9	O17	0.963449
H10	O21	0.963666
O11	H15	0.983742
O11	H12	0.987274
O13	H14	0.976773
O13	H16	0.990441
O17	H18	0.963505
O19	H20	0.977788
O21	H22	0.963422
O23	H24	0.972825
O23	H25	0.976205
O26	H28	0.979929
O26	H27	0.964505
O29	H30	0.992022
O29	H31	0.962760

Solvation input


CPCM Dielectric	-0.08570865Eh
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	-1010.60847115	Eh
Nuclear Repulsion	1087.77057104	Eh
Electronic Energy	-2098.37904219	Eh
One Electron Energy	-3568.11348672	Eh
Two Electron Energy	1469.73444453	Eh
Potential Energy	-2014.91462446	Eh
Kinetic Energy	1004.30615331	Eh
Virial Ratio	2.00627530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.68155	9.61544	-3.06611
y	18.72205	-18.34434	0.37771
z	4.12654	-1.43934	2.68720
μ [Debye]			10.40732

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60847115	Eh
Dispersion correction	-0.01342903	Eh
Final Single Point Energy	-1010.51394101	Eh
CPCM Dielectric	-0.08570865	Eh
Nuclear Repulsion	1087.77057104	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF10_orca
B	0.993106	-1.695326	-0.356610
F	0.076926	-2.721099	-0.561405
F	0.839987	-1.188749	0.946210
F	2.294068	-2.157927	-0.514944
O	0.748754	-0.632371	-1.374267
H	-0.245874	-0.387672	-1.590277
H	1.302798	0.257597	-1.245010
H	-3.680626	0.822961	2.059898
H	4.073133	-0.332983	0.422641
H	-2.276718	-2.207861	0.211138
O	2.057264	1.450113	-1.039299
H	1.445468	2.054657	-0.554641
O	-1.610885	-0.039338	-1.944316
H	-2.165588	-0.628898	-1.397731
H	2.733345	1.181575	-0.377095
H	-1.808145	0.866428	-1.595578
O	3.800492	0.486456	0.848809
H	3.148395	0.199321	1.497188
O	-2.935758	0.777644	1.453025
H	-3.001104	-0.092787	1.013784
O	-2.951620	-1.563630	-0.027229
H	-3.750930	-2.076571	-0.184172
O	-2.235201	2.339072	-0.822391
H	-2.635249	1.929040	-0.036190
H	-1.373598	2.661378	-0.495696
O	-0.348167	1.216098	2.293027
H	0.114306	0.431957	1.976689
H	-1.287448	1.040740	2.078690
O	0.246186	2.906271	0.312623
H	0.068479	2.331311	1.100436
H	0.483962	3.771256	0.661358

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	F3	1.406203
B1	O5	1.491713
B1	F4	1.389810
B1	F2	1.390517
O5	H7	1.056274
O5	H6	1.046816
H8	O19	0.961861
H9	O17	0.963033
H10	O21	0.962988
O11	H15	0.983724
O11	H12	0.987249
O13	H14	0.976745
O13	H16	0.990425
O17	H18	0.963365
O19	H20	0.977166
O21	H22	0.962619
O23	H24	0.972768
O23	H25	0.976202
O26	H28	0.979255
O26	H27	0.963757
O29	H30	0.991367
O29	H31	0.962472

Solvation input


CPCM Dielectric	-0.08589272Eh
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	-1010.60837850	Eh
Nuclear Repulsion	1087.55913540	Eh
Electronic Energy	-2098.16751390	Eh
One Electron Energy	-3567.69022295	Eh
Two Electron Energy	1469.52270905	Eh
Potential Energy	-2014.92441475	Eh
Kinetic Energy	1004.31603625	Eh
Virial Ratio	2.00626530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.73552	9.64958	-3.08594
y	18.72133	-18.34220	0.37913
z	4.15495	-1.45722	2.69773
μ [Debye]			10.46298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6083785	Eh
Dispersion correction	-0.01342244	Eh
Final Single Point Energy	-1010.51395622	Eh
CPCM Dielectric	-0.08589272	Eh
Nuclear Repulsion	1087.5591354	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF10_orca
B	0.993106	-1.695326	-0.356610
F	0.076926	-2.721099	-0.561405
F	0.839987	-1.188749	0.946210
F	2.294068	-2.157927	-0.514944
O	0.748754	-0.632371	-1.374267
H	-0.245874	-0.387672	-1.590277
H	1.302798	0.257597	-1.245010
H	-3.680626	0.822961	2.059898
H	4.073133	-0.332983	0.422641
H	-2.276718	-2.207861	0.211138
O	2.057264	1.450113	-1.039299
H	1.445468	2.054657	-0.554641
O	-1.610885	-0.039338	-1.944316
H	-2.165588	-0.628898	-1.397731
H	2.733345	1.181575	-0.377095
H	-1.808145	0.866428	-1.595578
O	3.800492	0.486456	0.848809
H	3.148395	0.199321	1.497188
O	-2.935758	0.777644	1.453025
H	-3.001104	-0.092787	1.013784
O	-2.951620	-1.563630	-0.027229
H	-3.750930	-2.076571	-0.184172
O	-2.235201	2.339072	-0.822391
H	-2.635249	1.929040	-0.036190
H	-1.373598	2.661378	-0.495696
O	-0.348167	1.216098	2.293027
H	0.114306	0.431957	1.976689
H	-1.287448	1.040740	2.078690
O	0.246186	2.906271	0.312623
H	0.068479	2.331311	1.100436
H	0.483962	3.771256	0.661358

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	F3	1.406203
B1	O5	1.491713
B1	F4	1.389810
B1	F2	1.390517
O5	H7	1.056274
O5	H6	1.046816
H8	O19	0.961861
H9	O17	0.963033
H10	O21	0.962988
O11	H15	0.983724
O11	H12	0.987249
O13	H14	0.976745
O13	H16	0.990425
O17	H18	0.963365
O19	H20	0.977166
O21	H22	0.962619
O23	H24	0.972768
O23	H25	0.976202
O26	H28	0.979255
O26	H27	0.963757
O29	H30	0.991367
O29	H31	0.962472

Solvation input


CPCM Dielectric	-0.08589352Eh
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	-1010.60835556	Eh
Nuclear Repulsion	1087.55913540	Eh
Electronic Energy	-2098.16749096	Eh
One Electron Energy	-3567.68885171	Eh
Two Electron Energy	1469.52136075	Eh
Potential Energy	-2014.92280629	Eh
Kinetic Energy	1004.31445073	Eh
Virial Ratio	2.00626687

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.73552	9.64921	-3.08631
y	18.72133	-18.34222	0.37912
z	4.15495	-1.45715	2.69780
μ [Debye]			10.46380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60835556	Eh
Dispersion correction	-0.01342244	Eh
Final Single Point Energy	-1010.51393328	Eh
CPCM Dielectric	-0.08589352	Eh
Nuclear Repulsion	1087.5591354	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497936
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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