/8H2O/8h2O-BF3/water CONF74

Title:	/8H2O/8h2O-BF3/water CONF74_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495951
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 CONF74_orca
B	1.272527	1.040791	0.492015
F	2.065686	1.926143	1.187928
F	0.085615	1.658067	0.083411
F	1.961787	0.576847	-0.644915
O	0.987431	-0.123882	1.358693
H	0.404791	0.093703	2.176832
H	0.548037	-0.990106	0.887812
H	1.185477	0.056510	-2.238901
H	-1.582841	1.513486	-1.943413
O	-0.100371	-2.076600	0.388292
H	-0.979534	-1.706638	0.134422
O	-0.559320	0.370445	3.313244
H	-1.413312	0.578818	2.848418
H	0.328005	-2.400681	-0.445253
H	-0.704116	-0.482682	3.746184
O	0.680742	-0.386322	-2.941811
H	1.106339	-0.132900	-3.770684
O	-1.792209	0.665129	-2.350683
H	-0.923937	0.307268	-2.632876
O	-2.785055	0.938151	1.918401
H	-2.697429	0.315620	1.161968
H	-2.565921	1.803260	1.546393
O	1.068494	-2.911208	-1.871598
H	2.004875	-2.947121	-1.648113
H	0.964255	-2.078911	-2.377451
O	-2.405887	-0.797071	-0.180695
H	-2.217213	-0.278402	-1.002139
H	-3.172628	-1.344790	-0.379781

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	F3	1.398838
B1	F2	1.377405
B1	F4	1.408167
B1	O5	1.479484
O5	H6	1.027698
O5	H7	1.079417
H8	O16	0.972080
H9	O18	0.964061
O10	H11	0.987041
O10	H14	0.991631
O12	H13	0.994377
O12	H15	0.967589
O16	H17	0.965601
O18	H19	0.980609
O20	H21	0.983572
O20	H22	0.966863
O23	H24	0.963351
O23	H25	0.979526
O26	H27	0.989639
O26	H28	0.963080

Solvation input


CPCM Dielectric	-0.07821346Eh
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	-934.31772711	Eh
Nuclear Repulsion	947.16019953	Eh
Electronic Energy	-1881.47792664	Eh
One Electron Energy	-3182.54153749	Eh
Two Electron Energy	1301.06361086	Eh
Potential Energy	-1862.83379084	Eh
Kinetic Energy	928.51606373	Eh
Virial Ratio	2.00624832

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.15748	12.99216	-1.16532
y	-12.65763	11.30951	-1.34812
z	-5.05544	2.88108	-2.17436
μ [Debye]			7.14568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31772711	Eh
Dispersion correction	-0.01163543	Eh
Final Single Point Energy	-934.23165718	Eh
CPCM Dielectric	-0.07821346	Eh
Nuclear Repulsion	947.16019953	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF74_orca
B	1.273574	1.044012	0.497029
F	2.070758	1.928952	1.196624
F	0.087288	1.666432	0.099627
F	1.963482	0.586762	-0.641643
O	0.991447	-0.128631	1.362082
H	0.407499	0.087543	2.180139
H	0.545814	-0.993325	0.889655
H	1.187318	0.048729	-2.240675
H	-1.579128	1.508974	-1.951571
O	-0.106190	-2.077894	0.388986
H	-0.982621	-1.709591	0.123942
O	-0.554035	0.374453	3.311974
H	-1.404531	0.583924	2.845898
H	0.329782	-2.403075	-0.440178
H	-0.708530	-0.469083	3.753049
O	0.680961	-0.387154	-2.943883
H	1.105354	-0.126188	-3.768670
O	-1.797926	0.660039	-2.349741
H	-0.934239	0.295975	-2.634082
O	-2.772352	0.933574	1.916188
H	-2.690661	0.314409	1.159104
H	-2.569201	1.797221	1.540753
O	1.066107	-2.906948	-1.872885
H	2.002861	-2.946743	-1.653770
H	0.966966	-2.075935	-2.378415
O	-2.411526	-0.801472	-0.184216
H	-2.224892	-0.272491	-1.000470
H	-3.179077	-1.345575	-0.389208

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	F3	1.397358
B1	O5	1.484252
B1	F2	1.381323
B1	F4	1.407702
O5	H6	1.028078
O5	H7	1.081421
H8	O16	0.969996
H9	O18	0.962862
O10	H11	0.986928
O10	H14	0.991629
O12	H13	0.992194
O12	H15	0.964349
O16	H17	0.963580
O18	H19	0.979463
O20	H21	0.981435
O20	H22	0.963384
O23	H24	0.962862
O23	H25	0.977738
O26	H27	0.990416
O26	H28	0.962914

Solvation input


CPCM Dielectric	-0.07842804Eh
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	-934.31764319	Eh
Nuclear Repulsion	946.69946994	Eh
Electronic Energy	-1881.01711313	Eh
One Electron Energy	-3181.61593217	Eh
Two Electron Energy	1300.59881905	Eh
Potential Energy	-1862.84912477	Eh
Kinetic Energy	928.53148158	Eh
Virial Ratio	2.00623152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.18849	12.99120	-1.19728
y	-12.70282	11.35475	-1.34807
z	-5.13766	2.92234	-2.21531
μ [Debye]			7.26012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31764319	Eh
Dispersion correction	-0.01162376	Eh
Final Single Point Energy	-934.23187653	Eh
CPCM Dielectric	-0.07842804	Eh
Nuclear Repulsion	946.69946994	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF74_orca
B	1.276041	1.048269	0.505615
F	2.077470	1.930270	1.213211
F	0.089266	1.673969	0.123595
F	1.965892	0.601646	-0.635614
O	0.998747	-0.135743	1.366179
H	0.412830	0.079712	2.184252
H	0.543373	-0.996198	0.890308
H	1.183556	0.044308	-2.243228
H	-1.579925	1.505730	-1.960512
O	-0.112326	-2.078082	0.389672
H	-0.991667	-1.714857	0.127711
O	-0.544774	0.382214	3.310434
H	-1.392738	0.590239	2.841043
H	0.320323	-2.398617	-0.442874
H	-0.709572	-0.449515	3.767172
O	0.681829	-0.390903	-2.948068
H	1.105860	-0.119171	-3.768543
O	-1.805537	0.654836	-2.349529
H	-0.944814	0.288380	-2.636057
O	-2.757834	0.928652	1.912526
H	-2.682120	0.306867	1.158677
H	-2.568903	1.790039	1.528645
O	1.065862	-2.905336	-1.872279
H	2.003810	-2.942427	-1.659057
H	0.964942	-2.077418	-2.380751
O	-2.419896	-0.806506	-0.193331
H	-2.226284	-0.277603	-1.008882
H	-3.189099	-1.345915	-0.404698

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	F3	1.394946
B1	O5	1.489747
B1	F2	1.385968
B1	F4	1.406332
O5	H6	1.029059
O5	H7	1.083606
H8	O16	0.968472
H9	O18	0.962422
O10	H11	0.986811
O10	H14	0.991494
O12	H13	0.991285
O12	H15	0.963089
O16	H17	0.962715
O18	H19	0.978383
O20	H21	0.980121
O20	H22	0.961794
O23	H24	0.962593
O23	H25	0.976820
O26	H27	0.991134
O26	H28	0.962970

Solvation input


CPCM Dielectric	-0.07886447Eh
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	-934.31741476	Eh
Nuclear Repulsion	945.94170125	Eh
Electronic Energy	-1880.25911601	Eh
One Electron Energy	-3180.11157965	Eh
Two Electron Energy	1299.85246364	Eh
Potential Energy	-1862.85468120	Eh
Kinetic Energy	928.53726644	Eh
Virial Ratio	2.00622500

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.24232	12.99013	-1.25219
y	-12.75065	11.41101	-1.33964
z	-5.26705	2.99609	-2.27096
μ [Debye]			7.41919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31741476	Eh
Dispersion correction	-0.011606	Eh
Final Single Point Energy	-934.23199893	Eh
CPCM Dielectric	-0.07886447	Eh
Nuclear Repulsion	945.94170125	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF74_orca
B	1.278134	1.049770	0.512837
F	2.080343	1.928548	1.226996
F	0.090788	1.675143	0.137767
F	1.967462	0.611157	-0.630192
O	1.003771	-0.140515	1.369402
H	0.417398	0.075796	2.187621
H	0.542607	-0.997657	0.891729
H	1.180087	0.043095	-2.245118
H	-1.583146	1.504053	-1.966135
O	-0.116346	-2.075947	0.390199
H	-0.992772	-1.712019	0.119746
O	-0.537769	0.389242	3.310354
H	-1.385490	0.594680	2.838031
H	0.322324	-2.398932	-0.438223
H	-0.706806	-0.435113	3.779998
O	0.682299	-0.392866	-2.952229
H	1.107029	-0.114913	-3.770678
O	-1.809704	0.651002	-2.350465
H	-0.949610	0.285137	-2.638310
O	-2.749929	0.923786	1.909473
H	-2.678428	0.300345	1.156446
H	-2.568955	1.785586	1.521308
O	1.062876	-2.905374	-1.872374
H	2.001386	-2.942506	-1.660997
H	0.962485	-2.078943	-2.383829
O	-2.425607	-0.811840	-0.200472
H	-2.234263	-0.275268	-1.012399
H	-3.195827	-1.348626	-0.414956

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	F3	1.393399
B1	O5	1.491897
B1	F2	1.387737
B1	F4	1.405016
O5	H6	1.029615
O5	H7	1.084221
H8	O16	0.968432
H9	O18	0.962670
O10	H11	0.986768
O10	H14	0.991481
O12	H13	0.991930
O12	H15	0.963691
O16	H17	0.963074
O18	H19	0.977995
O20	H21	0.980225
O20	H22	0.962353
O23	H24	0.962736
O23	H25	0.977063
O26	H27	0.991840
O26	H28	0.963006

Solvation input


CPCM Dielectric	-0.07913142Eh
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	-934.31728695	Eh
Nuclear Repulsion	945.49983057	Eh
Electronic Energy	-1879.81711752	Eh
One Electron Energy	-3179.26164531	Eh
Two Electron Energy	1299.44452779	Eh
Potential Energy	-1862.85139892	Eh
Kinetic Energy	928.53411197	Eh
Virial Ratio	2.00622828

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.27010	12.99306	-1.27703
y	-12.75924	11.43552	-1.32372
z	-5.35790	3.05553	-2.30237
μ [Debye]			7.49031

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31728695	Eh
Dispersion correction	-0.01159208	Eh
Final Single Point Energy	-934.23202795	Eh
CPCM Dielectric	-0.07913142	Eh
Nuclear Repulsion	945.49983057	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF74_orca
B	1.280730	1.049688	0.520520
F	2.081925	1.924849	1.241187
F	0.092769	1.673950	0.148974
F	1.969415	0.619110	-0.624568
O	1.008541	-0.145111	1.372620
H	0.422853	0.072450	2.191409
H	0.542842	-0.998859	0.893251
H	1.176736	0.043639	-2.247319
H	-1.587818	1.504114	-1.969962
O	-0.119075	-2.073198	0.389245
H	-0.996468	-1.710385	0.120591
O	-0.531618	0.398179	3.310179
H	-1.380218	0.596796	2.834701
H	0.318128	-2.395906	-0.439842
H	-0.700290	-0.418693	3.793894
O	0.681715	-0.393332	-2.955958
H	1.107073	-0.112001	-3.773347
O	-1.813805	0.649810	-2.352276
H	-0.953863	0.284456	-2.641183
O	-2.743897	0.918343	1.905608
H	-2.676066	0.294173	1.152365
H	-2.568320	1.780897	1.515370
O	1.060834	-2.906088	-1.872706
H	1.999245	-2.942772	-1.660468
H	0.960688	-2.080080	-2.385607
O	-2.430231	-0.816034	-0.207840
H	-2.236622	-0.279512	-1.019618
H	-3.200854	-1.351690	-0.423740

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	F3	1.392480
B1	O5	1.492550
B1	F2	1.388229
B1	F4	1.403891
O5	H6	1.029941
O5	H7	1.084231
H8	O16	0.968586
H9	O18	0.962844
O10	H11	0.986725
O10	H14	0.991298
O12	H13	0.992799
O12	H15	0.964215
O16	H17	0.963432
O18	H19	0.977983
O20	H21	0.980594
O20	H22	0.962867
O23	H24	0.962811
O23	H25	0.977438
O26	H27	0.992131
O26	H28	0.963016

Solvation input


CPCM Dielectric	-0.07933429Eh
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	-934.31718828	Eh
Nuclear Repulsion	945.18795043	Eh
Electronic Energy	-1879.50513871	Eh
One Electron Energy	-3178.66432079	Eh
Two Electron Energy	1299.15918209	Eh
Potential Energy	-1862.84435527	Eh
Kinetic Energy	928.52716699	Eh
Virial Ratio	2.00623570

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.29660	13.00122	-1.29538
y	-12.75923	11.44248	-1.31675
z	-5.43728	3.11952	-2.31776
μ [Debye]			7.53327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31718828	Eh
Dispersion correction	-0.01158034	Eh
Final Single Point Energy	-934.23203749	Eh
CPCM Dielectric	-0.07933429	Eh
Nuclear Repulsion	945.18795043	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF74_orca
B	1.280730	1.049688	0.520520
F	2.081925	1.924849	1.241187
F	0.092769	1.673950	0.148974
F	1.969415	0.619110	-0.624568
O	1.008541	-0.145111	1.372620
H	0.422853	0.072450	2.191409
H	0.542842	-0.998859	0.893251
H	1.176736	0.043639	-2.247319
H	-1.587818	1.504114	-1.969962
O	-0.119075	-2.073198	0.389245
H	-0.996468	-1.710385	0.120591
O	-0.531618	0.398179	3.310179
H	-1.380218	0.596796	2.834701
H	0.318128	-2.395906	-0.439842
H	-0.700290	-0.418693	3.793894
O	0.681715	-0.393332	-2.955958
H	1.107073	-0.112001	-3.773347
O	-1.813805	0.649810	-2.352276
H	-0.953863	0.284456	-2.641183
O	-2.743897	0.918343	1.905608
H	-2.676066	0.294173	1.152365
H	-2.568320	1.780897	1.515370
O	1.060834	-2.906088	-1.872706
H	1.999245	-2.942772	-1.660468
H	0.960688	-2.080080	-2.385607
O	-2.430231	-0.816034	-0.207840
H	-2.236622	-0.279512	-1.019618
H	-3.200854	-1.351690	-0.423740

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	F3	1.392480
B1	O5	1.492550
B1	F2	1.388229
B1	F4	1.403891
O5	H6	1.029941
O5	H7	1.084231
H8	O16	0.968586
H9	O18	0.962844
O10	H11	0.986725
O10	H14	0.991298
O12	H13	0.992799
O12	H15	0.964215
O16	H17	0.963432
O18	H19	0.977983
O20	H21	0.980594
O20	H22	0.962867
O23	H24	0.962811
O23	H25	0.977438
O26	H27	0.992131
O26	H28	0.963016

Solvation input


CPCM Dielectric	-0.07933492Eh
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	-934.31722528	Eh
Nuclear Repulsion	945.18795043	Eh
Electronic Energy	-1879.50517571	Eh
One Electron Energy	-3178.66625483	Eh
Two Electron Energy	1299.16107912	Eh
Potential Energy	-1862.84662102	Eh
Kinetic Energy	928.52939574	Eh
Virial Ratio	2.00623333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.29660	13.00095	-1.29565
y	-12.75923	11.44232	-1.31691
z	-5.43728	3.11932	-2.31796
μ [Debye]			7.53414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31722528	Eh
Dispersion correction	-0.01158034	Eh
Final Single Point Energy	-934.23207449	Eh
CPCM Dielectric	-0.07933492	Eh
Nuclear Repulsion	945.18795043	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