/9H2O/9Agua-BF3/water CONF308

Title:	/9H2O/9Agua-BF3/water CONF308_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497992
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF308_orca
B	0.620125	-1.497277	0.602571
F	-0.102189	-1.863461	1.740239
F	1.819352	-2.188933	0.566575
F	-0.146290	-1.772480	-0.543448
O	0.910371	-0.040868	0.678972
H	0.104297	0.576451	0.506623
H	1.762616	0.333920	0.182132
H	-1.595592	-0.853916	3.034613
H	1.032795	1.776893	-2.626863
H	-1.751742	1.329170	3.065418
O	2.884946	0.904240	-0.468985
H	2.556265	1.094358	-1.399724
O	-1.067123	1.495179	0.298685
H	-1.844068	0.901766	0.212126
H	3.558602	0.219555	-0.563202
H	-1.172634	1.904033	1.196303
O	1.876412	1.317221	-2.835100
H	1.620175	0.396845	-3.049697
O	-2.400227	-0.332629	3.128486
H	-2.791743	-0.363041	2.239405
O	-1.375044	2.214213	2.864604
H	-0.478780	2.174838	3.214227
O	-3.177716	-0.271112	0.367324
H	-4.033904	0.002544	0.022429
H	-2.960585	-1.073893	-0.118104
O	-0.461308	2.613317	-2.189138
H	-0.697526	2.289563	-1.299610
H	-0.205151	3.529539	-2.050622
O	1.205838	-1.351348	-3.229145
H	2.020691	-1.806009	-2.988659
H	0.649029	-1.469615	-2.449881

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	1.405876
B1	F3	1.384857
B1	O5	1.487013
B1	F2	1.396466
O5	H7	1.055290
O5	H6	1.029826
H8	O19	0.963322
H9	O17	0.983031
H10	O21	0.982613
O11	H15	0.965134
O11	H12	1.005212
O13	H16	0.991974
O13	H14	0.981466
O17	H18	0.979184
O19	H20	0.971944
O21	H22	0.962848
O23	H25	0.962935
O23	H24	0.962755
O26	H28	0.961387
O26	H27	0.975641
O29	H30	0.963605
O29	H31	0.965026

Solvation input


CPCM Dielectric	-0.08797286Eh
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	-1010.59883588	Eh
Nuclear Repulsion	1063.62581372	Eh
Electronic Energy	-2074.22464960	Eh
One Electron Energy	-3519.23229746	Eh
Two Electron Energy	1445.00764785	Eh
Potential Energy	-2014.92649799	Eh
Kinetic Energy	1004.32766211	Eh
Virial Ratio	2.00624415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.30248	5.12070	-1.18178
y	17.55784	-16.84980	0.70804
z	-5.68324	5.33487	-0.34838
μ [Debye]			3.61194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59883588	Eh
Dispersion correction	-0.01272726	Eh
Final Single Point Energy	-1010.50846409	Eh
CPCM Dielectric	-0.08797286	Eh
Nuclear Repulsion	1063.62581372	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF308_orca
B	0.626933	-1.501102	0.606520
F	-0.096188	-1.865376	1.743797
F	1.835247	-2.176751	0.567822
F	-0.138307	-1.794331	-0.534921
O	0.909679	-0.040875	0.681681
H	0.104342	0.576833	0.508309
H	1.762253	0.334062	0.184107
H	-1.602887	-0.849643	3.033716
H	1.033892	1.781137	-2.628749
H	-1.754238	1.331734	3.064858
O	2.880066	0.903332	-0.471562
H	2.551843	1.086561	-1.403631
O	-1.065253	1.492824	0.298749
H	-1.842616	0.899102	0.210805
H	3.550315	0.215903	-0.561496
H	-1.171076	1.900768	1.196973
O	1.876111	1.320748	-2.838759
H	1.617874	0.400838	-3.051374
O	-2.407453	-0.328095	3.125687
H	-2.797444	-0.359575	2.235866
O	-1.372965	2.214681	2.863879
H	-0.477159	2.171919	3.214011
O	-3.177617	-0.270188	0.363841
H	-4.034221	0.004502	0.019752
H	-2.960274	-1.075089	-0.118922
O	-0.460229	2.617135	-2.187453
H	-0.693901	2.289505	-1.298916
H	-0.199327	3.532091	-2.045390
O	1.195647	-1.345967	-3.224551
H	2.017623	-1.798007	-3.005126
H	0.649243	-1.479590	-2.440872

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	1.405156
B1	F3	1.384927
B1	O5	1.489247
B1	F2	1.396065
O5	H7	1.055955
O5	H6	1.029655
H8	O19	0.963222
H9	O17	0.982545
H10	O21	0.982526
O11	H15	0.964303
O11	H12	1.005015
O13	H16	0.992181
O13	H14	0.982107
O17	H18	0.978839
O19	H20	0.972042
O21	H22	0.962751
O23	H25	0.963413
O23	H24	0.963131
O26	H28	0.961975
O26	H27	0.975419
O29	H30	0.963396
O29	H31	0.964658

Solvation input


CPCM Dielectric	-0.08805463Eh
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	-1010.59889778	Eh
Nuclear Repulsion	1063.39519931	Eh
Electronic Energy	-2073.99409709	Eh
One Electron Energy	-3518.77852173	Eh
Two Electron Energy	1444.78442465	Eh
Potential Energy	-2014.92782173	Eh
Kinetic Energy	1004.32892395	Eh
Virial Ratio	2.00624295

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.37240	5.18543	-1.18698
y	17.57264	-16.88835	0.68429
z	-5.72349	5.36692	-0.35658
μ [Debye]			3.59852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59889778	Eh
Dispersion correction	-0.01272241	Eh
Final Single Point Energy	-1010.5086045	Eh
CPCM Dielectric	-0.08805463	Eh
Nuclear Repulsion	1063.39519931	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF308_orca
B	0.643275	-1.509971	0.617517
F	-0.078091	-1.874608	1.754870
F	1.867552	-2.157370	0.574273
F	-0.119104	-1.828146	-0.518020
O	0.907414	-0.042651	0.686917
H	0.099992	0.572597	0.512814
H	1.756792	0.333924	0.182571
H	-1.618798	-0.841573	3.032646
H	1.039635	1.791478	-2.634977
H	-1.759040	1.336360	3.062948
O	2.872270	0.898798	-0.473576
H	2.542824	1.090598	-1.403529
O	-1.062497	1.488627	0.298895
H	-1.841378	0.896127	0.208843
H	3.533755	0.204162	-0.569200
H	-1.169224	1.897159	1.197106
O	1.876113	1.321217	-2.844764
H	1.605402	0.404011	-3.052896
O	-2.423258	-0.319097	3.119546
H	-2.808320	-0.351045	2.227349
O	-1.369295	2.215472	2.861547
H	-0.474190	2.165979	3.212525
O	-3.175894	-0.268874	0.356104
H	-4.032666	0.006784	0.012716
H	-2.958674	-1.077450	-0.121052
O	-0.454385	2.625581	-2.183281
H	-0.687612	2.290650	-1.297557
H	-0.187482	3.537990	-2.033387
O	1.173992	-1.340140	-3.219157
H	2.009590	-1.785091	-3.036761
H	0.651265	-1.492353	-2.422170

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	1.404244
B1	F3	1.385586
B1	O5	1.492519
B1	F2	1.395314
O5	H7	1.057174
O5	H6	1.029938
H8	O19	0.963166
H9	O17	0.982269
H10	O21	0.982498
O11	H15	0.963963
O11	H12	1.005054
O13	H16	0.992508
O13	H14	0.982762
O17	H18	0.978708
O19	H20	0.972270
O21	H22	0.962729
O23	H25	0.963669
O23	H24	0.963307
O26	H28	0.962391
O26	H27	0.975234
O29	H30	0.964092
O29	H31	0.965195

Solvation input


CPCM Dielectric	-0.08821971Eh
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	-1010.59885590	Eh
Nuclear Repulsion	1062.79161417	Eh
Electronic Energy	-2073.39047007	Eh
One Electron Energy	-3517.58524296	Eh
Two Electron Energy	1444.19477289	Eh
Potential Energy	-2014.92301916	Eh
Kinetic Energy	1004.32416326	Eh
Virial Ratio	2.00624768

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.55223	5.33309	-1.21914
y	17.63426	-16.95972	0.67454
z	-5.83204	5.45267	-0.37937
μ [Debye]			3.67045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5988559	Eh
Dispersion correction	-0.01271113	Eh
Final Single Point Energy	-1010.50869612	Eh
CPCM Dielectric	-0.08821971	Eh
Nuclear Repulsion	1062.79161417	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF308_orca
B	0.649874	-1.511599	0.623250
F	-0.069866	-1.877198	1.760983
F	1.876001	-2.155139	0.580652
F	-0.110720	-1.831685	-0.512584
O	0.908225	-0.042992	0.689752
H	0.099754	0.571274	0.514063
H	1.757351	0.334222	0.184892
H	-1.624855	-0.840261	3.031807
H	1.035534	1.790390	-2.634456
H	-1.760959	1.337532	3.061265
O	2.869164	0.897760	-0.477894
H	2.541500	1.082488	-1.409804
O	-1.062108	1.486651	0.298829
H	-1.841105	0.894484	0.208250
H	3.531488	0.202992	-0.568503
H	-1.169522	1.896173	1.196583
O	1.872575	1.323085	-2.847702
H	1.603258	0.405038	-3.054582
O	-2.428798	-0.316534	3.116178
H	-2.811766	-0.348438	2.222978
O	-1.369071	2.215730	2.860140
H	-0.474049	2.163961	3.211087
O	-3.174302	-0.269707	0.353064
H	-4.030520	0.006214	0.008885
H	-2.957185	-1.078653	-0.123114
O	-0.452507	2.631370	-2.180431
H	-0.685036	2.293659	-1.295568
H	-0.182840	3.542245	-2.027500
O	1.166607	-1.338691	-3.218955
H	2.003244	-1.782992	-3.044400
H	0.650618	-1.492216	-2.418203

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	1.403951
B1	F3	1.385405
B1	O5	1.492640
B1	F2	1.395036
O5	H7	1.057445
O5	H6	1.030444
H8	O19	0.963189
H9	O17	0.982082
H10	O21	0.982476
O11	H15	0.964150
O11	H12	1.004960
O13	H16	0.992577
O13	H14	0.982702
O17	H18	0.978847
O19	H20	0.972362
O21	H22	0.962761
O23	H25	0.963472
O23	H24	0.963172
O26	H28	0.962186
O26	H27	0.975244
O29	H30	0.963242
O29	H31	0.964893

Solvation input


CPCM Dielectric	-0.08837683Eh
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	-1010.59884146	Eh
Nuclear Repulsion	1062.65152348	Eh
Electronic Energy	-2073.25036494	Eh
One Electron Energy	-3517.30036198	Eh
Two Electron Energy	1444.04999704	Eh
Potential Energy	-2014.92599649	Eh
Kinetic Energy	1004.32715503	Eh
Virial Ratio	2.00624466

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.61390	5.39117	-1.22273
y	17.63540	-16.97439	0.66102
z	-5.88063	5.50008	-0.38055
μ [Debye]			3.66304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59884146	Eh
Dispersion correction	-0.01270774	Eh
Final Single Point Energy	-1010.50870067	Eh
CPCM Dielectric	-0.08837683	Eh
Nuclear Repulsion	1062.65152348	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF308_orca
B	0.649874	-1.511599	0.623250
F	-0.069866	-1.877198	1.760983
F	1.876001	-2.155139	0.580652
F	-0.110720	-1.831685	-0.512584
O	0.908225	-0.042992	0.689752
H	0.099754	0.571274	0.514063
H	1.757351	0.334222	0.184892
H	-1.624855	-0.840261	3.031807
H	1.035534	1.790390	-2.634456
H	-1.760959	1.337532	3.061265
O	2.869164	0.897760	-0.477894
H	2.541500	1.082488	-1.409804
O	-1.062108	1.486651	0.298829
H	-1.841105	0.894484	0.208250
H	3.531488	0.202992	-0.568503
H	-1.169522	1.896173	1.196583
O	1.872575	1.323085	-2.847702
H	1.603258	0.405038	-3.054582
O	-2.428798	-0.316534	3.116178
H	-2.811766	-0.348438	2.222978
O	-1.369071	2.215730	2.860140
H	-0.474049	2.163961	3.211087
O	-3.174302	-0.269707	0.353064
H	-4.030520	0.006214	0.008885
H	-2.957185	-1.078653	-0.123114
O	-0.452507	2.631370	-2.180431
H	-0.685036	2.293659	-1.295568
H	-0.182840	3.542245	-2.027500
O	1.166607	-1.338691	-3.218955
H	2.003244	-1.782992	-3.044400
H	0.650618	-1.492216	-2.418203

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	1.403951
B1	F3	1.385405
B1	O5	1.492640
B1	F2	1.395036
O5	H7	1.057445
O5	H6	1.030444
H8	O19	0.963189
H9	O17	0.982082
H10	O21	0.982476
O11	H15	0.964150
O11	H12	1.004960
O13	H16	0.992577
O13	H14	0.982702
O17	H18	0.978847
O19	H20	0.972362
O21	H22	0.962761
O23	H25	0.963472
O23	H24	0.963172
O26	H28	0.962186
O26	H27	0.975244
O29	H30	0.963242
O29	H31	0.964893

Solvation input


CPCM Dielectric	-0.08837044Eh
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	-1010.59887104	Eh
Nuclear Repulsion	1062.65152348	Eh
Electronic Energy	-2073.25039452	Eh
One Electron Energy	-3517.30069353	Eh
Two Electron Energy	1444.05029901	Eh
Potential Energy	-2014.92598228	Eh
Kinetic Energy	1004.32711124	Eh
Virial Ratio	2.00624474

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.61390	5.39117	-1.22273
y	17.63540	-16.97454	0.66087
z	-5.88063	5.49991	-0.38072
μ [Debye]			3.66298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.59887104	Eh
Dispersion correction	-0.01270774	Eh
Final Single Point Energy	-1010.50873026	Eh
CPCM Dielectric	-0.08837044	Eh
Nuclear Repulsion	1062.65152348	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