/8H2O/8h2O-BF3/water CONF133

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF133_orca
B	1.282639	-0.730890	1.035783
F	2.292637	-1.674559	1.116702
F	0.567934	-0.690811	2.227776
F	1.806762	0.537374	0.758561
O	0.399186	-1.112340	-0.114403
H	0.009782	-2.068478	-0.093972
H	-0.403620	-0.472977	-0.353609
H	0.881830	2.531615	0.445812
H	-0.376726	2.804180	-1.551668
O	-1.565979	0.291023	-0.695579
H	-1.765815	0.797895	0.131561
O	-0.733743	-3.365295	-0.146365
H	-1.641967	-3.035514	-0.360570
H	-1.274533	0.975342	-1.355338
H	-0.789639	-3.697651	0.757134
O	0.208622	3.219694	0.391563
H	0.606324	3.990624	0.808878
O	-0.584965	2.208924	-2.286388
H	0.274635	1.780639	-2.483978
O	-1.823278	1.741258	1.564333
H	-1.380904	1.168699	2.199936
H	-1.128089	2.364516	1.274022
O	1.838369	0.921182	-2.592823
H	1.574449	0.005590	-2.733176
H	2.101640	0.945739	-1.666851
O	-3.073399	-2.175707	-0.758903
H	-2.700951	-1.280237	-0.825549
H	-3.301579	-2.411556	-1.664026

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	1.400018
B1	F2	1.384614
B1	F3	1.390416
B1	O5	1.499640
O5	H6	1.032595
O5	H7	1.053804
H8	O16	0.964160
H9	O18	0.968249
O10	H14	0.994241
O10	H11	0.990462
O12	H13	0.989702
O12	H15	0.964311
O16	H17	0.962628
O18	H19	0.980501
O20	H22	0.977762
O20	H21	0.963073
O23	H25	0.962984
O23	H24	0.963152
O26	H27	0.972124
O26	H28	0.962776

Solvation input


CPCM Dielectric	-0.07980658Eh
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	-934.30857893	Eh
Nuclear Repulsion	930.43307778	Eh
Electronic Energy	-1864.74165671	Eh
One Electron Energy	-3147.89336471	Eh
Two Electron Energy	1283.15170800	Eh
Potential Energy	-1862.81497110	Eh
Kinetic Energy	928.50639217	Eh
Virial Ratio	2.00624895

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.53832	13.80375	-0.73457
y	6.97477	-6.24757	0.72721
z	-12.06771	11.63269	-0.43501
μ [Debye]			2.85051

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30857893	Eh
Dispersion correction	-0.01156687	Eh
Final Single Point Energy	-934.22716071	Eh
CPCM Dielectric	-0.07980658	Eh
Nuclear Repulsion	930.43307778	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF133_orca
B	1.279450	-0.731064	1.038504
F	2.292335	-1.671640	1.126544
F	0.558535	-0.691013	2.227861
F	1.803003	0.537837	0.762256
O	0.402474	-1.113986	-0.115300
H	0.011895	-2.069509	-0.095318
H	-0.399877	-0.474855	-0.356013
H	0.885696	2.532853	0.442787
H	-0.379218	2.803882	-1.552231
O	-1.565400	0.289172	-0.692343
H	-1.764384	0.795142	0.135385
O	-0.732871	-3.366012	-0.149981
H	-1.641183	-3.034891	-0.362044
H	-1.276245	0.974744	-1.351769
H	-0.789055	-3.700128	0.752399
O	0.210689	3.219224	0.389973
H	0.608164	3.991013	0.806255
O	-0.588328	2.207356	-2.285548
H	0.271476	1.779741	-2.483891
O	-1.821580	1.743045	1.566085
H	-1.377397	1.171269	2.200815
H	-1.126743	2.366073	1.274282
O	1.835365	0.919865	-2.595525
H	1.570250	0.004331	-2.732430
H	2.101585	0.946272	-1.670412
O	-3.073414	-2.174801	-0.761125
H	-2.700289	-1.279136	-0.821751
H	-3.295326	-2.406492	-1.668620

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	1.400189
B1	F2	1.385052
B1	F3	1.391364
B1	O5	1.498993
O5	H6	1.032461
O5	H7	1.053659
H8	O16	0.964121
H9	O18	0.968155
O10	H14	0.994214
O10	H11	0.990320
O12	H13	0.989769
O12	H15	0.963888
O16	H17	0.962775
O18	H19	0.980539
O20	H22	0.977809
O20	H21	0.962865
O23	H25	0.963018
O23	H24	0.962929
O26	H27	0.972170
O26	H28	0.962535

Solvation input


CPCM Dielectric	-0.07983910Eh
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	-934.30860666	Eh
Nuclear Repulsion	930.45133447	Eh
Electronic Energy	-1864.75994113	Eh
One Electron Energy	-3147.92093777	Eh
Two Electron Energy	1283.16099664	Eh
Potential Energy	-1862.81446693	Eh
Kinetic Energy	928.50586027	Eh
Virial Ratio	2.00624955

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.49657	13.77968	-0.71690
y	6.97462	-6.24241	0.73221
z	-12.10353	11.65721	-0.44633
μ [Debye]			2.84099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30860666	Eh
Dispersion correction	-0.01156894	Eh
Final Single Point Energy	-934.22719175	Eh
CPCM Dielectric	-0.0798391	Eh
Nuclear Repulsion	930.45133447	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF133_orca
B	1.271358	-0.731498	1.048549
F	2.291810	-1.664064	1.148169
F	0.536418	-0.698062	2.232233
F	1.790913	0.540809	0.778848
O	0.409337	-1.116612	-0.113705
H	0.018500	-2.071863	-0.098589
H	-0.395427	-0.479337	-0.347455
H	0.893512	2.535271	0.435660
H	-0.387979	2.800393	-1.551897
O	-1.564488	0.284461	-0.683787
H	-1.761653	0.793897	0.141789
O	-0.727702	-3.368580	-0.160946
H	-1.635260	-3.037049	-0.375926
H	-1.276393	0.967990	-1.345613
H	-0.790439	-3.705053	0.739568
O	0.217668	3.220755	0.382136
H	0.615891	3.992801	0.797669
O	-0.599746	2.203501	-2.283977
H	0.259506	1.775592	-2.484169
O	-1.815220	1.750136	1.570336
H	-1.369332	1.179691	2.204718
H	-1.118824	2.369953	1.275148
O	1.825695	0.917132	-2.602380
H	1.560082	0.001307	-2.734741
H	2.096656	0.945599	-1.678723
O	-3.067803	-2.169156	-0.766259
H	-2.692138	-1.274199	-0.821930
H	-3.285367	-2.395486	-1.675925

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	1.400515
B1	F2	1.385975
B1	F3	1.393687
B1	O5	1.497407
O5	H6	1.032224
O5	H7	1.052807
H8	O16	0.964115
H9	O18	0.968022
O10	H14	0.994095
O10	H11	0.989937
O12	H13	0.989844
O12	H15	0.963367
O16	H17	0.962966
O18	H19	0.980560
O20	H22	0.977894
O20	H21	0.962634
O23	H25	0.963002
O23	H24	0.962707
O26	H27	0.972199
O26	H28	0.962316

Solvation input


CPCM Dielectric	-0.08004929Eh
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	-934.30864863	Eh
Nuclear Repulsion	930.48522165	Eh
Electronic Energy	-1864.79387028	Eh
One Electron Energy	-3147.96460261	Eh
Two Electron Energy	1283.17073233	Eh
Potential Energy	-1862.81351991	Eh
Kinetic Energy	928.50487129	Eh
Virial Ratio	2.00625067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.39844	13.71553	-0.68291
y	6.96953	-6.23953	0.73000
z	-12.22147	11.74168	-0.47979
μ [Debye]			2.81838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30864863	Eh
Dispersion correction	-0.01157426	Eh
Final Single Point Energy	-934.22719558	Eh
CPCM Dielectric	-0.08004929	Eh
Nuclear Repulsion	930.48522165	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF133_orca
B	1.271358	-0.731498	1.048549
F	2.291810	-1.664064	1.148169
F	0.536418	-0.698062	2.232233
F	1.790913	0.540809	0.778848
O	0.409337	-1.116612	-0.113705
H	0.018500	-2.071863	-0.098589
H	-0.395427	-0.479337	-0.347455
H	0.893512	2.535271	0.435660
H	-0.387979	2.800393	-1.551897
O	-1.564488	0.284461	-0.683787
H	-1.761653	0.793897	0.141789
O	-0.727702	-3.368580	-0.160946
H	-1.635260	-3.037049	-0.375926
H	-1.276393	0.967990	-1.345613
H	-0.790439	-3.705053	0.739568
O	0.217668	3.220755	0.382136
H	0.615891	3.992801	0.797669
O	-0.599746	2.203501	-2.283977
H	0.259506	1.775592	-2.484169
O	-1.815220	1.750136	1.570336
H	-1.369332	1.179691	2.204718
H	-1.118824	2.369953	1.275148
O	1.825695	0.917132	-2.602380
H	1.560082	0.001307	-2.734741
H	2.096656	0.945599	-1.678723
O	-3.067803	-2.169156	-0.766259
H	-2.692138	-1.274199	-0.821930
H	-3.285367	-2.395486	-1.675925

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	1.400515
B1	F2	1.385975
B1	F3	1.393687
B1	O5	1.497407
O5	H6	1.032224
O5	H7	1.052807
H8	O16	0.964115
H9	O18	0.968022
O10	H14	0.994095
O10	H11	0.989937
O12	H13	0.989844
O12	H15	0.963367
O16	H17	0.962966
O18	H19	0.980560
O20	H22	0.977894
O20	H21	0.962634
O23	H25	0.963002
O23	H24	0.962707
O26	H27	0.972199
O26	H28	0.962316

Solvation input


CPCM Dielectric	-0.08004785Eh
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	-934.30863571	Eh
Nuclear Repulsion	930.48522165	Eh
Electronic Energy	-1864.79385736	Eh
One Electron Energy	-3147.96420871	Eh
Two Electron Energy	1283.17035135	Eh
Potential Energy	-1862.81265324	Eh
Kinetic Energy	928.50401753	Eh
Virial Ratio	2.00625158

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.39844	13.71552	-0.68292
y	6.96953	-6.23947	0.73006
z	-12.22147	11.74179	-0.47968
μ [Debye]			2.81838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.30863571	Eh
Dispersion correction	-0.01157426	Eh
Final Single Point Energy	-934.22718267	Eh
CPCM Dielectric	-0.08004785	Eh
Nuclear Repulsion	930.48522165	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF133_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495847
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