/9H2O/9Agua-BF3/water CONF294

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF294_orca
B	-0.561194	-1.734417	-1.139992
F	0.082299	-2.754928	-1.821447
F	-1.855106	-1.546907	-1.607686
F	-0.584225	-2.013280	0.225798
O	0.203527	-0.461124	-1.409959
H	-0.209236	0.413451	-0.977504
H	1.180389	-0.486592	-1.117696
H	1.533765	-1.528345	2.191218
H	2.862444	2.527042	-0.453451
H	-0.150970	1.627837	2.809810
O	2.601759	-0.402842	-0.539459
H	2.983977	0.499283	-0.749025
O	-0.701937	1.575916	-0.334104
H	-1.688042	1.556592	-0.437397
H	3.206692	-1.056668	-0.906421
H	-0.555800	1.370469	0.623645
O	3.472435	2.014117	-1.030777
H	3.180895	2.214183	-1.926920
O	1.867026	-0.627534	2.124777
H	2.177466	-0.556049	1.198915
O	-0.336037	0.876473	2.237683
H	0.487865	0.325188	2.230602
O	-3.360180	1.218010	-0.410328
H	-3.431180	0.559331	-1.109303
H	-3.302228	0.685691	0.414373
O	-2.899089	-0.266228	1.864789
H	-2.030870	0.113268	2.094015
H	-2.683204	-1.116188	1.468292
O	1.679417	3.284308	0.586159
H	0.857507	3.039290	0.142661
H	1.686615	2.726450	1.371291

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	F2	1.385607
B1	F4	1.394158
B1	F3	1.388563
B1	O5	1.509621
O5	H7	1.019964
O5	H6	1.059373
H8	O19	0.962776
H9	O17	0.984117
H10	O21	0.962355
O11	H15	0.963376
O11	H12	1.001917
O13	H14	0.991688
O13	H16	0.990378
O17	H18	0.963376
O19	H20	0.979134
O21	H22	0.991353
O23	H24	0.963050
O23	H25	0.983287
O26	H28	0.962418
O26	H27	0.974867
O29	H31	0.963166
O29	H30	0.965536

Solvation input


CPCM Dielectric	-0.09131128Eh
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	-1010.60306580	Eh
Nuclear Repulsion	1079.18161435	Eh
Electronic Energy	-2089.78468015	Eh
One Electron Energy	-3549.68577744	Eh
Two Electron Energy	1459.90109729	Eh
Potential Energy	-2014.92347543	Eh
Kinetic Energy	1004.32040963	Eh
Virial Ratio	2.00625563

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.62404	-6.05698	2.56706
y	19.99097	-18.56838	1.42259
z	11.30568	-10.25059	1.05508
μ [Debye]			7.92730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6030658	Eh
Dispersion correction	-0.01350335	Eh
Final Single Point Energy	-1010.51243237	Eh
CPCM Dielectric	-0.09131128	Eh
Nuclear Repulsion	1079.18161435	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF294_orca
B	-0.560310	-1.735220	-1.138309
F	0.082847	-2.758315	-1.818192
F	-1.854102	-1.549658	-1.608963
F	-0.583788	-2.012065	0.228746
O	0.203469	-0.462872	-1.409351
H	-0.209357	0.412049	-0.976959
H	1.180358	-0.487775	-1.117514
H	1.531133	-1.531201	2.190383
H	2.861462	2.528073	-0.452163
H	-0.147921	1.628734	2.806552
O	2.601838	-0.403468	-0.541278
H	2.982720	0.498475	-0.751693
O	-0.701535	1.576436	-0.335458
H	-1.687599	1.556769	-0.438348
H	3.206624	-1.055891	-0.911637
H	-0.555426	1.372808	0.622483
O	3.471665	2.014582	-1.028626
H	3.184441	2.216786	-1.925358
O	1.866710	-0.631234	2.123510
H	2.179111	-0.560121	1.199049
O	-0.335807	0.875648	2.236917
H	0.487173	0.322886	2.229274
O	-3.361462	1.217311	-0.410505
H	-3.434796	0.557821	-1.108255
H	-3.302788	0.686400	0.414560
O	-2.900723	-0.266165	1.865540
H	-2.033030	0.114560	2.093281
H	-2.683236	-1.115617	1.468414
O	1.681703	3.288429	0.587325
H	0.859711	3.043266	0.143575
H	1.685720	2.734356	1.375553

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	F2	1.386584
B1	F4	1.395003
B1	F3	1.389189
B1	O5	1.508540
O5	H7	1.019853
O5	H6	1.059658
H8	O19	0.962821
H9	O17	0.984038
H10	O21	0.962769
O11	H15	0.963633
O11	H12	1.001422
O13	H14	0.991613
O13	H16	0.990183
O17	H18	0.963074
O19	H20	0.978407
O21	H22	0.991413
O23	H24	0.962891
O23	H25	0.982874
O26	H28	0.962589
O26	H27	0.974530
O29	H31	0.963492
O29	H30	0.965759

Solvation input


CPCM Dielectric	-0.09141922Eh
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	-1010.60299134	Eh
Nuclear Repulsion	1078.93233329	Eh
Electronic Energy	-2089.53532464	Eh
One Electron Energy	-3549.19350522	Eh
Two Electron Energy	1459.65818059	Eh
Potential Energy	-2014.91945855	Eh
Kinetic Energy	1004.31646721	Eh
Virial Ratio	2.00625951

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.61816	-6.05026	2.56791
y	20.01154	-18.57281	1.43873
z	11.28874	-10.23860	1.05015
μ [Debye]			7.94365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60299134	Eh
Dispersion correction	-0.01349509	Eh
Final Single Point Energy	-1010.51244105	Eh
CPCM Dielectric	-0.09141922	Eh
Nuclear Repulsion	1078.93233329	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF294_orca
B	-0.560310	-1.735220	-1.138309
F	0.082847	-2.758315	-1.818192
F	-1.854102	-1.549658	-1.608963
F	-0.583788	-2.012065	0.228746
O	0.203469	-0.462872	-1.409351
H	-0.209357	0.412049	-0.976959
H	1.180358	-0.487775	-1.117514
H	1.531133	-1.531201	2.190383
H	2.861462	2.528073	-0.452163
H	-0.147921	1.628734	2.806552
O	2.601838	-0.403468	-0.541278
H	2.982720	0.498475	-0.751693
O	-0.701535	1.576436	-0.335458
H	-1.687599	1.556769	-0.438348
H	3.206624	-1.055891	-0.911637
H	-0.555426	1.372808	0.622483
O	3.471665	2.014582	-1.028626
H	3.184441	2.216786	-1.925358
O	1.866710	-0.631234	2.123510
H	2.179111	-0.560121	1.199049
O	-0.335807	0.875648	2.236917
H	0.487173	0.322886	2.229274
O	-3.361462	1.217311	-0.410505
H	-3.434796	0.557821	-1.108255
H	-3.302788	0.686400	0.414560
O	-2.900723	-0.266165	1.865540
H	-2.033030	0.114560	2.093281
H	-2.683236	-1.115617	1.468414
O	1.681703	3.288429	0.587325
H	0.859711	3.043266	0.143575
H	1.685720	2.734356	1.375553

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	F2	1.386584
B1	F4	1.395003
B1	F3	1.389189
B1	O5	1.508540
O5	H7	1.019853
O5	H6	1.059658
H8	O19	0.962821
H9	O17	0.984038
H10	O21	0.962769
O11	H15	0.963633
O11	H12	1.001422
O13	H14	0.991613
O13	H16	0.990183
O17	H18	0.963074
O19	H20	0.978407
O21	H22	0.991413
O23	H24	0.962891
O23	H25	0.982874
O26	H28	0.962589
O26	H27	0.974530
O29	H31	0.963492
O29	H30	0.965759

Solvation input


CPCM Dielectric	-0.09144159Eh
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	-1010.60302854	Eh
Nuclear Repulsion	1078.93233329	Eh
Electronic Energy	-2089.53536183	Eh
One Electron Energy	-3549.19338680	Eh
Two Electron Energy	1459.65802497	Eh
Potential Energy	-2014.92033166	Eh
Kinetic Energy	1004.31730312	Eh
Virial Ratio	2.00625870

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.61816	-6.04975	2.56841
y	20.01154	-18.57220	1.43933
z	11.28874	-10.23832	1.05042
μ [Debye]			7.94563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60302854	Eh
Dispersion correction	-0.01349509	Eh
Final Single Point Energy	-1010.51247825	Eh
CPCM Dielectric	-0.09144159	Eh
Nuclear Repulsion	1078.93233329	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF294_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497988
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