/8H2O/8h2O-BF3/water CONF47

Title:	/8H2O/8h2O-BF3/water CONF47_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495929
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF47_orca
B	0.673269	-1.772575	0.066146
F	0.085776	-3.028255	-0.048243
F	2.055945	-1.874327	0.193335
F	0.356704	-0.994822	-1.050086
O	0.152780	-1.138795	1.326564
H	0.626465	-0.258305	1.608293
H	-0.873909	-0.949658	1.327043
H	0.519920	2.174577	-0.652369
H	-2.159768	-1.018394	-1.949481
O	-2.292056	-0.593564	1.312382
H	-2.273107	0.372984	1.516019
O	1.225827	1.019195	2.012013
H	1.298590	1.554959	1.171659
H	-2.535514	-0.626152	0.365886
H	2.131016	0.873787	2.310649
O	1.397856	2.321103	-0.259628
H	2.018288	1.757720	-0.766633
O	-2.669376	-0.353961	-1.470280
H	-3.543813	-0.355666	-1.879793
O	-1.301353	2.046563	-1.067678
H	-1.664985	2.719784	-1.650322
H	-1.750277	1.217752	-1.321098
O	3.221079	0.682779	-1.529410
H	2.787449	0.371113	-2.331011
H	3.191162	-0.079099	-0.939436
O	-2.044643	2.101961	1.605379
H	-1.817101	2.198959	0.658557
H	-1.196824	2.170098	2.058845

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	1.503742
B1	F3	1.392237
B1	F4	1.396813
B1	F2	1.391030
O5	H6	1.038755
O5	H7	1.043965
H8	O16	0.972876
H9	O18	0.964782
O10	H11	0.987948
O10	H14	0.977849
O12	H13	0.999266
O12	H15	0.964206
O16	H17	0.979485
O18	H19	0.965580
O20	H21	0.961732
O20	H22	0.976054
O23	H24	0.963190
O23	H25	0.964066
O26	H27	0.978599
O26	H28	0.963883

Solvation input


CPCM Dielectric	-0.08331645Eh
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	-934.31085925	Eh
Nuclear Repulsion	946.87240065	Eh
Electronic Energy	-1881.18325990	Eh
One Electron Energy	-3182.08618195	Eh
Two Electron Energy	1300.90292205	Eh
Potential Energy	-1862.80494619	Eh
Kinetic Energy	928.49408694	Eh
Virial Ratio	2.00626474

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.46031	6.65652	-1.80379
y	19.45184	-17.64487	1.80697
z	-0.38800	-2.15557	-2.54357
μ [Debye]			9.16054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31085925	Eh
Dispersion correction	-0.01176624	Eh
Final Single Point Energy	-934.229497	Eh
CPCM Dielectric	-0.08331645	Eh
Nuclear Repulsion	946.87240065	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF47_orca
B	0.676970	-1.765833	0.063975
F	0.100439	-3.024111	-0.051120
F	2.059990	-1.858767	0.187927
F	0.351547	-0.991127	-1.049915
O	0.152110	-1.137858	1.323604
H	0.625441	-0.257768	1.609154
H	-0.875188	-0.949133	1.324290
H	0.517170	2.169941	-0.651897
H	-2.165126	-1.017946	-1.952873
O	-2.293676	-0.593916	1.311827
H	-2.274064	0.373243	1.511524
O	1.222746	1.020495	2.012658
H	1.315590	1.549533	1.169278
H	-2.536321	-0.628531	0.366050
H	2.122146	0.868427	2.324110
O	1.395443	2.320247	-0.260228
H	2.016382	1.756485	-0.766345
O	-2.671411	-0.358259	-1.466804
H	-3.542752	-0.352492	-1.877622
O	-1.302531	2.046525	-1.069950
H	-1.668485	2.718407	-1.653757
H	-1.752614	1.214795	-1.315405
O	3.220135	0.676438	-1.527544
H	2.782523	0.366829	-2.327238
H	3.191290	-0.085888	-0.939512
O	-2.042189	2.101141	1.602624
H	-1.806873	2.203459	0.658166
H	-1.199295	2.175422	2.062323

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	1.502164
B1	F3	1.391670
B1	F4	1.395285
B1	F2	1.388848
O5	H6	1.039298
O5	H7	1.044490
H8	O16	0.973324
H9	O18	0.963211
O10	H11	0.987755
O10	H14	0.977020
O12	H13	0.999896
O12	H15	0.963871
O16	H17	0.979565
O18	H19	0.963348
O20	H21	0.962382
O20	H22	0.977035
O23	H24	0.962742
O23	H25	0.963200
O26	H27	0.978695
O26	H28	0.962970

Solvation input


CPCM Dielectric	-0.08312864Eh
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	-934.31109588	Eh
Nuclear Repulsion	947.51419445	Eh
Electronic Energy	-1881.82529034	Eh
One Electron Energy	-3183.37301960	Eh
Two Electron Energy	1301.54772927	Eh
Potential Energy	-1862.82231968	Eh
Kinetic Energy	928.51122379	Eh
Virial Ratio	2.00624642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.49063	6.68415	-1.80648
y	19.38839	-17.58949	1.79890
z	-0.35455	-2.16856	-2.52311
μ [Debye]			9.11705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31109588	Eh
Dispersion correction	-0.01177632	Eh
Final Single Point Energy	-934.22956081	Eh
CPCM Dielectric	-0.08312864	Eh
Nuclear Repulsion	947.51419445	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF47_orca
B	0.683900	-1.754895	0.059179
F	0.126882	-3.019534	-0.058733
F	2.068325	-1.829728	0.180346
F	0.346001	-0.983051	-1.051135
O	0.151984	-1.136859	1.318844
H	0.624015	-0.257491	1.610706
H	-0.876057	-0.948781	1.319596
H	0.518462	2.167601	-0.649429
H	-2.173746	-1.017825	-1.956857
O	-2.294394	-0.593250	1.311507
H	-2.272452	0.374651	1.507425
O	1.218249	1.019399	2.018683
H	1.310547	1.547870	1.174290
H	-2.538718	-0.629732	0.366736
H	2.117642	0.865237	2.327899
O	1.397790	2.314179	-0.257148
H	2.015633	1.747833	-0.763851
O	-2.674854	-0.362264	-1.461823
H	-3.544210	-0.345980	-1.873192
O	-1.301969	2.044809	-1.072080
H	-1.670025	2.715138	-1.657076
H	-1.753585	1.210487	-1.308844
O	3.219846	0.663119	-1.525547
H	2.774945	0.357880	-2.322588
H	3.187242	-0.099180	-0.938560
O	-2.040231	2.102289	1.600208
H	-1.801922	2.205393	0.656433
H	-1.199900	2.182440	2.062306

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	1.500553
B1	F3	1.391731
B1	F4	1.393814
B1	F2	1.386897
O5	H6	1.039848
O5	H7	1.045104
H8	O16	0.973954
H9	O18	0.962252
O10	H11	0.987774
O10	H14	0.976533
O12	H13	1.000400
O12	H15	0.963477
O16	H17	0.979401
O18	H19	0.961909
O20	H21	0.962822
O20	H22	0.977807
O23	H24	0.962487
O23	H25	0.962661
O26	H27	0.978843
O26	H28	0.962349

Solvation input


CPCM Dielectric	-0.08300855Eh
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	-934.31143162	Eh
Nuclear Repulsion	948.42052268	Eh
Electronic Energy	-1882.73195430	Eh
One Electron Energy	-3185.17072032	Eh
Two Electron Energy	1302.43876603	Eh
Potential Energy	-1862.83551665	Eh
Kinetic Energy	928.52408503	Eh
Virial Ratio	2.00623284

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.58203	6.73402	-1.84800
y	19.28600	-17.49132	1.79468
z	-0.30835	-2.20526	-2.51360
μ [Debye]			9.14843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31143162	Eh
Dispersion correction	-0.01179846	Eh
Final Single Point Energy	-934.22960039	Eh
CPCM Dielectric	-0.08300855	Eh
Nuclear Repulsion	948.42052268	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF47_orca
B	0.701502	-1.732094	0.047994
F	0.185830	-3.012480	-0.076944
F	2.090068	-1.765886	0.167639
F	0.341075	-0.965625	-1.057232
O	0.153232	-1.134204	1.308604
H	0.620911	-0.255927	1.614269
H	-0.876038	-0.948258	1.308368
H	0.520460	2.155861	-0.644475
H	-2.193783	-1.017630	-1.963871
O	-2.293144	-0.591073	1.311283
H	-2.267750	0.377593	1.503897
O	1.209042	1.018227	2.030394
H	1.308306	1.542846	1.183672
H	-2.544068	-0.629335	0.368304
H	2.106364	0.859136	2.343241
O	1.399873	2.301234	-0.251119
H	2.015912	1.732059	-0.756389
O	-2.684289	-0.366646	-1.452585
H	-3.552947	-0.328807	-1.863485
O	-1.301372	2.039521	-1.076065
H	-1.671193	2.707620	-1.662630
H	-1.755022	1.202988	-1.302199
O	3.216195	0.632906	-1.520684
H	2.760160	0.337700	-2.315257
H	3.168079	-0.129188	-0.934303
O	-2.038966	2.105867	1.594673
H	-1.797179	2.208357	0.651599
H	-1.201867	2.194988	2.060565

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	1.385971
B1	F3	1.394121
B1	F4	1.392446
B1	O5	1.499070
O5	H7	1.045932
O5	H6	1.040925
H8	O16	0.974284
H9	O18	0.962180
O10	H11	0.987957
O10	H14	0.976543
O12	H13	1.001008
O12	H15	0.963520
O16	H17	0.979164
O18	H19	0.961685
O20	H21	0.962903
O20	H22	0.978122
O23	H24	0.962528
O23	H25	0.962780
O26	H27	0.978955
O26	H28	0.962150

Solvation input


CPCM Dielectric	-0.08266002Eh
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	-934.31209173	Eh
Nuclear Repulsion	950.03529456	Eh
Electronic Energy	-1884.34738629	Eh
One Electron Energy	-3188.38263819	Eh
Two Electron Energy	1304.03525190	Eh
Potential Energy	-1862.83745432	Eh
Kinetic Energy	928.52536260	Eh
Virial Ratio	2.00623217

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.80951	6.86801	-1.94150
y	19.06301	-17.28757	1.77544
z	-0.19865	-2.28558	-2.48423
μ [Debye]			9.19731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31209173	Eh
Dispersion correction	-0.01184381	Eh
Final Single Point Energy	-934.22961289	Eh
CPCM Dielectric	-0.08266002	Eh
Nuclear Repulsion	950.03529456	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF47_orca
B	0.707168	-1.730401	0.047323
F	0.194468	-3.012336	-0.078874
F	2.095918	-1.761540	0.173281
F	0.350443	-0.965758	-1.060710
O	0.154564	-1.133301	1.307022
H	0.621370	-0.255270	1.614572
H	-0.874571	-0.947149	1.305209
H	0.521144	2.154576	-0.643235
H	-2.199409	-1.017567	-1.962379
O	-2.290937	-0.590057	1.310064
H	-2.267328	0.378125	1.505365
O	1.208858	1.017517	2.033034
H	1.304043	1.543362	1.187097
H	-2.543939	-0.627081	0.367161
H	2.107459	0.858424	2.342504
O	1.400083	2.298529	-0.249223
H	2.015791	1.728444	-0.753745
O	-2.688150	-0.362880	-1.453514
H	-3.558842	-0.325258	-1.861580
O	-1.301667	2.038319	-1.075752
H	-1.669644	2.707267	-1.661949
H	-1.755210	1.203726	-1.306137
O	3.214118	0.628647	-1.520807
H	2.759922	0.335593	-2.317238
H	3.158863	-0.133354	-0.933998
O	-2.040999	2.107264	1.594531
H	-1.801734	2.207474	0.650654
H	-1.202392	2.194436	2.058575

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	1.386414
B1	F3	1.394798
B1	F4	1.392720
B1	O5	1.499580
O5	H7	1.045837
O5	H6	1.040881
H8	O16	0.973911
H9	O18	0.962510
O10	H11	0.987966
O10	H14	0.976958
O12	H13	1.000591
O12	H15	0.963621
O16	H17	0.979099
O18	H19	0.962309
O20	H21	0.962562
O20	H22	0.977407
O23	H24	0.962537
O23	H25	0.963350
O26	H27	0.978874
O26	H28	0.962392

Solvation input


CPCM Dielectric	-0.08268347Eh
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	-934.31211921	Eh
Nuclear Repulsion	949.97712567	Eh
Electronic Energy	-1884.28924488	Eh
One Electron Energy	-3188.25648276	Eh
Two Electron Energy	1303.96723788	Eh
Potential Energy	-1862.83428535	Eh
Kinetic Energy	928.52216614	Eh
Virial Ratio	2.00623566

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.88191	6.91370	-1.96821
y	19.04995	-17.27672	1.77322
z	-0.19932	-2.28728	-2.48660
μ [Debye]			9.23528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31211921	Eh
Dispersion correction	-0.01184592	Eh
Final Single Point Energy	-934.229624	Eh
CPCM Dielectric	-0.08268347	Eh
Nuclear Repulsion	949.97712567	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF47_orca
B	0.707168	-1.730401	0.047323
F	0.194468	-3.012336	-0.078874
F	2.095918	-1.761540	0.173281
F	0.350443	-0.965758	-1.060710
O	0.154564	-1.133301	1.307022
H	0.621370	-0.255270	1.614572
H	-0.874571	-0.947149	1.305209
H	0.521144	2.154576	-0.643235
H	-2.199409	-1.017567	-1.962379
O	-2.290937	-0.590057	1.310064
H	-2.267328	0.378125	1.505365
O	1.208858	1.017517	2.033034
H	1.304043	1.543362	1.187097
H	-2.543939	-0.627081	0.367161
H	2.107459	0.858424	2.342504
O	1.400083	2.298529	-0.249223
H	2.015791	1.728444	-0.753745
O	-2.688150	-0.362880	-1.453514
H	-3.558842	-0.325258	-1.861580
O	-1.301667	2.038319	-1.075752
H	-1.669644	2.707267	-1.661949
H	-1.755210	1.203726	-1.306137
O	3.214118	0.628647	-1.520807
H	2.759922	0.335593	-2.317238
H	3.158863	-0.133354	-0.933998
O	-2.040999	2.107264	1.594531
H	-1.801734	2.207474	0.650654
H	-1.202392	2.194436	2.058575

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	1.386414
B1	F3	1.394798
B1	F4	1.392720
B1	O5	1.499580
O5	H7	1.045837
O5	H6	1.040881
H8	O16	0.973911
H9	O18	0.962510
O10	H11	0.987966
O10	H14	0.976958
O12	H13	1.000591
O12	H15	0.963621
O16	H17	0.979099
O18	H19	0.962309
O20	H21	0.962562
O20	H22	0.977407
O23	H24	0.962537
O23	H25	0.963350
O26	H27	0.978874
O26	H28	0.962392

Solvation input


CPCM Dielectric	-0.08268880Eh
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	-934.31214482	Eh
Nuclear Repulsion	949.97712567	Eh
Electronic Energy	-1884.28927050	Eh
One Electron Energy	-3188.25676832	Eh
Two Electron Energy	1303.96749783	Eh
Potential Energy	-1862.83437311	Eh
Kinetic Energy	928.52222829	Eh
Virial Ratio	2.00623563

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.88191	6.91369	-1.96822
y	19.04995	-17.27650	1.77344
z	-0.19932	-2.28733	-2.48665
μ [Debye]			9.23565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31214482	Eh
Dispersion correction	-0.01184592	Eh
Final Single Point Energy	-934.22964961	Eh
CPCM Dielectric	-0.0826888	Eh
Nuclear Repulsion	949.97712567	Eh

Report data

This HTML file

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

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