/9H2O/9Agua-BF3/water CONF158

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF158_orca
B	-0.266412	-1.609709	0.960774
F	-1.316374	-2.240803	1.616800
F	0.958685	-2.031903	1.461867
F	-0.333821	-1.880590	-0.410474
O	-0.386480	-0.137833	1.216329
H	-1.303078	0.309462	0.930929
H	0.364579	0.444102	0.804512
H	-2.079080	3.026511	-2.038827
H	-0.232820	3.602396	-0.402531
H	3.013482	-2.520591	-0.595228
O	1.364539	1.284163	0.121480
H	1.208810	2.249586	0.237306
O	-2.500826	0.944362	0.501677
H	-3.001218	0.227692	0.049713
H	2.296304	1.051517	0.362188
H	-2.228655	1.574878	-0.204690
O	0.514315	3.861140	0.169207
H	0.115273	3.992675	1.036322
O	-1.502055	2.635105	-1.375034
H	-0.915364	2.007148	-1.857841
O	3.030047	-1.717497	-1.130974
H	2.099012	-1.504133	-1.263812
O	-3.708798	-1.214874	-0.660331
H	-3.745598	-1.800885	0.103281
H	-2.961323	-1.549119	-1.167980
O	0.287824	0.843374	-2.377787
H	0.811076	0.942302	-1.556669
H	-0.153840	-0.004546	-2.267426
O	3.757304	0.267709	0.631074
H	3.633853	-0.126792	1.502342
H	3.582234	-0.468906	0.006831

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	O5	1.498714
B1	F2	1.389629
B1	F4	1.399372
B1	F3	1.389318
O5	H6	1.059093
O5	H7	1.035534
H8	O19	0.962693
H9	O17	0.975727
H10	O21	0.965535
O11	H12	0.984738
O11	H15	0.990076
O13	H14	0.984012
O13	H16	0.985181
O17	H18	0.963548
O19	H20	0.985717
O21	H22	0.964363
O23	H24	0.963258
O23	H25	0.963403
O26	H28	0.962401
O26	H27	0.978680
O29	H31	0.981290
O29	H30	0.964354

Solvation input


CPCM Dielectric	-0.08632285Eh
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	-1010.59775238	Eh
Nuclear Repulsion	1072.94568263	Eh
Electronic Energy	-2083.54343502	Eh
One Electron Energy	-3537.64344053	Eh
Two Electron Energy	1454.10000551	Eh
Potential Energy	-2014.91611254	Eh
Kinetic Energy	1004.31836016	Eh
Virial Ratio	2.00625239

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.43381	-2.58082	-1.14701
y	18.61452	-17.66514	0.94938
z	-9.65529	8.71113	-0.94416
μ [Debye]			4.48134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59775238	Eh
Dispersion correction	-0.01325254	Eh
Final Single Point Energy	-1010.50982096	Eh
CPCM Dielectric	-0.08632285	Eh
Nuclear Repulsion	1072.94568263	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF158_orca
B	-0.266125	-1.609232	0.961639
F	-1.313599	-2.242237	1.619930
F	0.960501	-2.030681	1.460535
F	-0.335799	-1.879550	-0.410602
O	-0.387006	-0.137182	1.218514
H	-1.303423	0.309578	0.932668
H	0.363804	0.444679	0.806603
H	-2.078918	3.026566	-2.038310
H	-0.232651	3.601033	-0.402949
H	3.002062	-2.513533	-0.587946
O	1.365195	1.284447	0.121318
H	1.208930	2.250212	0.237229
O	-2.502075	0.944009	0.502822
H	-3.001474	0.226701	0.050663
H	2.297038	1.050743	0.362796
H	-2.229507	1.573665	-0.204082
O	0.515852	3.859614	0.166755
H	0.118595	3.995316	1.033032
O	-1.502712	2.634558	-1.374262
H	-0.916067	2.006488	-1.856693
O	3.034727	-1.719293	-1.132115
H	2.108312	-1.497506	-1.276178
O	-3.708788	-1.214107	-0.661947
H	-3.747910	-1.801628	0.100556
H	-2.962440	-1.550034	-1.170040
O	0.287253	0.841597	-2.377122
H	0.810255	0.941225	-1.555858
H	-0.155647	-0.005998	-2.266721
O	3.757400	0.266092	0.634826
H	3.631776	-0.132486	1.502530
H	3.584019	-0.467126	0.005413

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	O5	1.499176
B1	F2	1.389692
B1	F4	1.400347
B1	F3	1.389650
O5	H6	1.058831
O5	H7	1.035349
H8	O19	0.962623
H9	O17	0.975543
H10	O21	0.963330
O11	H12	0.985168
O11	H15	0.990586
O13	H14	0.984062
O13	H16	0.985126
O17	H18	0.962634
O19	H20	0.985578
O21	H22	0.963425
O23	H24	0.963391
O23	H25	0.963349
O26	H28	0.962687
O26	H27	0.978740
O29	H31	0.981749
O29	H30	0.963097

Solvation input


CPCM Dielectric	-0.08628913Eh
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	-1010.59769507	Eh
Nuclear Repulsion	1072.78823729	Eh
Electronic Energy	-2083.38593236	Eh
One Electron Energy	-3537.31539187	Eh
Two Electron Energy	1453.92945951	Eh
Potential Energy	-2014.91929902	Eh
Kinetic Energy	1004.32160395	Eh
Virial Ratio	2.00624909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.41835	-2.58105	-1.16270
y	18.62167	-17.65813	0.96353
z	-9.66782	8.71696	-0.95087
μ [Debye]			4.53582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59769507	Eh
Dispersion correction	-0.01324944	Eh
Final Single Point Energy	-1010.50983232	Eh
CPCM Dielectric	-0.08628913	Eh
Nuclear Repulsion	1072.78823729	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF158_orca
B	-0.266125	-1.609232	0.961639
F	-1.313599	-2.242237	1.619930
F	0.960501	-2.030681	1.460535
F	-0.335799	-1.879550	-0.410602
O	-0.387006	-0.137182	1.218514
H	-1.303423	0.309578	0.932668
H	0.363804	0.444679	0.806603
H	-2.078918	3.026566	-2.038310
H	-0.232651	3.601033	-0.402949
H	3.002062	-2.513533	-0.587946
O	1.365195	1.284447	0.121318
H	1.208930	2.250212	0.237229
O	-2.502075	0.944009	0.502822
H	-3.001474	0.226701	0.050663
H	2.297038	1.050743	0.362796
H	-2.229507	1.573665	-0.204082
O	0.515852	3.859614	0.166755
H	0.118595	3.995316	1.033032
O	-1.502712	2.634558	-1.374262
H	-0.916067	2.006488	-1.856693
O	3.034727	-1.719293	-1.132115
H	2.108312	-1.497506	-1.276178
O	-3.708788	-1.214107	-0.661947
H	-3.747910	-1.801628	0.100556
H	-2.962440	-1.550034	-1.170040
O	0.287253	0.841597	-2.377122
H	0.810255	0.941225	-1.555858
H	-0.155647	-0.005998	-2.266721
O	3.757400	0.266092	0.634826
H	3.631776	-0.132486	1.502530
H	3.584019	-0.467126	0.005413

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	O5	1.499176
B1	F2	1.389692
B1	F4	1.400347
B1	F3	1.389650
O5	H6	1.058831
O5	H7	1.035349
H8	O19	0.962623
H9	O17	0.975543
H10	O21	0.963330
O11	H12	0.985168
O11	H15	0.990586
O13	H14	0.984062
O13	H16	0.985126
O17	H18	0.962634
O19	H20	0.985578
O21	H22	0.963425
O23	H24	0.963391
O23	H25	0.963349
O26	H28	0.962687
O26	H27	0.978740
O29	H31	0.981749
O29	H30	0.963097

Solvation input


CPCM Dielectric	-0.08628879Eh
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	-1010.59767483	Eh
Nuclear Repulsion	1072.78823729	Eh
Electronic Energy	-2083.38591212	Eh
One Electron Energy	-3537.31451571	Eh
Two Electron Energy	1453.92860358	Eh
Potential Energy	-2014.91807729	Eh
Kinetic Energy	1004.32040245	Eh
Virial Ratio	2.00625027

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.41835	-2.58111	-1.16277
y	18.62167	-17.65813	0.96354
z	-9.66782	8.71713	-0.95069
μ [Debye]			4.53570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59767483	Eh
Dispersion correction	-0.01324944	Eh
Final Single Point Energy	-1010.50981208	Eh
CPCM Dielectric	-0.08628879	Eh
Nuclear Repulsion	1072.78823729	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF158_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497960
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 )

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