/9H2O/9Agua-BF3/water CONF305

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF305_orca
B	-0.725643	-1.900828	-0.589869
F	-2.003701	-1.685748	-1.091303
F	-0.627997	-1.340802	0.696133
F	-0.435481	-3.257189	-0.523454
O	0.253901	-1.263368	-1.518911
H	1.246222	-1.427962	-1.281047
H	0.124749	-0.227129	-1.728170
H	0.805196	1.013085	2.630811
H	-3.079781	0.853227	-1.651163
H	2.435937	0.276262	1.566697
O	-0.007063	1.132901	-2.042982
H	-0.934715	1.383012	-1.846867
O	2.676715	-1.621793	-0.920219
H	2.721049	-2.439007	-0.409734
H	0.549266	1.645784	-1.408259
H	2.874609	-0.900773	-0.272988
O	-2.621782	1.658731	-1.377375
H	-3.107963	2.379863	-1.793790
O	1.265665	0.148820	2.756994
H	0.674032	-0.489381	2.344137
O	3.019924	0.420568	0.775401
H	3.900459	0.603646	1.119714
O	1.504252	2.442441	-0.239579
H	2.149775	1.776708	0.085648
H	2.029713	3.175975	-0.575709
O	-2.341464	1.311858	1.388027
H	-2.480341	1.519222	0.445664
H	-2.015322	0.406703	1.375118
O	0.013246	2.501967	2.184757
H	-0.853141	2.142011	1.899721
H	0.499770	2.638896	1.353401

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	1.492977
B1	F3	1.406046
B1	F4	1.388640
B1	F2	1.389650
O5	H6	1.033621
O5	H7	1.065017
H8	O19	0.987374
H9	O17	0.966209
H10	O21	0.993989
O11	H12	0.980589
O11	H15	0.987636
O13	H16	0.988908
O13	H14	0.964572
O17	H18	0.964264
O19	H20	0.963214
O21	H22	0.963022
O23	H24	0.982687
O23	H25	0.962894
O26	H27	0.974851
O26	H28	0.962206
O29	H30	0.980531
O29	H31	0.972938

Solvation input


CPCM Dielectric	-0.09063721Eh
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	-1010.60891636	Eh
Nuclear Repulsion	1083.61911766	Eh
Electronic Energy	-2094.22803403	Eh
One Electron Energy	-3559.84475587	Eh
Two Electron Energy	1465.61672184	Eh
Potential Energy	-2014.91671568	Eh
Kinetic Energy	1004.30779932	Eh
Virial Ratio	2.00627409

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.42002	-8.71126	1.70876
y	21.84523	-19.05822	2.78701
z	3.39443	-4.84400	-1.44956
μ [Debye]			9.08972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60891636	Eh
Dispersion correction	-0.0131399	Eh
Final Single Point Energy	-1010.51520835	Eh
CPCM Dielectric	-0.09063721	Eh
Nuclear Repulsion	1083.61911766	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF305_orca
B	-0.727919	-1.900629	-0.587615
F	-2.005019	-1.683934	-1.089572
F	-0.630430	-1.341010	0.698810
F	-0.439772	-3.257101	-0.522566
O	0.252606	-1.264363	-1.516994
H	1.244488	-1.427656	-1.278524
H	0.122804	-0.228657	-1.727435
H	0.800701	1.010108	2.627948
H	-3.089664	0.857597	-1.657091
H	2.436693	0.281123	1.568353
O	-0.007350	1.132596	-2.041118
H	-0.935301	1.385194	-1.849436
O	2.677864	-1.619103	-0.918407
H	2.726748	-2.438138	-0.412368
H	0.547632	1.646398	-1.405919
H	2.873569	-0.900196	-0.268588
O	-2.622312	1.653830	-1.378962
H	-3.099382	2.383329	-1.790296
O	1.264310	0.147863	2.753412
H	0.672050	-0.493602	2.346366
O	3.019264	0.422632	0.775719
H	3.900036	0.608211	1.118051
O	1.506757	2.443736	-0.240908
H	2.151868	1.777225	0.083984
H	2.032369	3.177158	-0.576734
O	-2.340074	1.307976	1.386679
H	-2.478397	1.517069	0.444963
H	-2.006662	0.404824	1.373148
O	0.015247	2.500788	2.183219
H	-0.851522	2.138197	1.902590
H	0.498836	2.636265	1.350171

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	1.493321
B1	F3	1.406260
B1	F4	1.388264
B1	F2	1.389209
O5	H6	1.033132
O5	H7	1.064810
H8	O19	0.986986
H9	O17	0.964241
H10	O21	0.993822
O11	H12	0.980633
O11	H15	0.987662
O13	H16	0.988632
O13	H14	0.963993
O17	H18	0.963826
O19	H20	0.963294
O21	H22	0.963011
O23	H24	0.982833
O23	H25	0.962785
O26	H27	0.974516
O26	H28	0.962824
O29	H30	0.980568
O29	H31	0.972719

Solvation input


CPCM Dielectric	-0.09054053Eh
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	-1010.60896688	Eh
Nuclear Repulsion	1083.84439636	Eh
Electronic Energy	-2094.45336324	Eh
One Electron Energy	-3560.30916300	Eh
Two Electron Energy	1465.85579976	Eh
Potential Energy	-2014.92546662	Eh
Kinetic Energy	1004.31649974	Eh
Virial Ratio	2.00626542

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.44336	-8.73340	1.70996
y	21.85098	-19.05379	2.79719
z	3.38019	-4.82673	-1.44654
μ [Debye]			9.10828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60896688	Eh
Dispersion correction	-0.01314384	Eh
Final Single Point Energy	-1010.51521054	Eh
CPCM Dielectric	-0.09054053	Eh
Nuclear Repulsion	1083.84439636	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF305_orca
B	-0.727919	-1.900629	-0.587615
F	-2.005019	-1.683934	-1.089572
F	-0.630430	-1.341010	0.698810
F	-0.439772	-3.257101	-0.522566
O	0.252606	-1.264363	-1.516994
H	1.244488	-1.427656	-1.278524
H	0.122804	-0.228657	-1.727435
H	0.800701	1.010108	2.627948
H	-3.089664	0.857597	-1.657091
H	2.436693	0.281123	1.568353
O	-0.007350	1.132596	-2.041118
H	-0.935301	1.385194	-1.849436
O	2.677864	-1.619103	-0.918407
H	2.726748	-2.438138	-0.412368
H	0.547632	1.646398	-1.405919
H	2.873569	-0.900196	-0.268588
O	-2.622312	1.653830	-1.378962
H	-3.099382	2.383329	-1.790296
O	1.264310	0.147863	2.753412
H	0.672050	-0.493602	2.346366
O	3.019264	0.422632	0.775719
H	3.900036	0.608211	1.118051
O	1.506757	2.443736	-0.240908
H	2.151868	1.777225	0.083984
H	2.032369	3.177158	-0.576734
O	-2.340074	1.307976	1.386679
H	-2.478397	1.517069	0.444963
H	-2.006662	0.404824	1.373148
O	0.015247	2.500788	2.183219
H	-0.851522	2.138197	1.902590
H	0.498836	2.636265	1.350171

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	1.493321
B1	F3	1.406260
B1	F4	1.388264
B1	F2	1.389209
O5	H6	1.033132
O5	H7	1.064810
H8	O19	0.986986
H9	O17	0.964241
H10	O21	0.993822
O11	H12	0.980633
O11	H15	0.987662
O13	H16	0.988632
O13	H14	0.963993
O17	H18	0.963826
O19	H20	0.963294
O21	H22	0.963011
O23	H24	0.982833
O23	H25	0.962785
O26	H27	0.974516
O26	H28	0.962824
O29	H30	0.980568
O29	H31	0.972719

Solvation input


CPCM Dielectric	-0.09054079Eh
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	-1010.60893649	Eh
Nuclear Repulsion	1083.84439636	Eh
Electronic Energy	-2094.45333285	Eh
One Electron Energy	-3560.30763010	Eh
Two Electron Energy	1465.85429725	Eh
Potential Energy	-2014.92345010	Eh
Kinetic Energy	1004.31451361	Eh
Virial Ratio	2.00626738

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.44336	-8.73370	1.70966
y	21.85098	-19.05388	2.79710
z	3.38019	-4.82681	-1.44662
μ [Debye]			9.10781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60893649	Eh
Dispersion correction	-0.01314384	Eh
Final Single Point Energy	-1010.51518014	Eh
CPCM Dielectric	-0.09054079	Eh
Nuclear Repulsion	1083.84439636	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF305_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497990
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