/5H2O/5H2O-BF3/water CONF10

Title:	/5H2O/5H2O-BF3/water CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495471
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF10_orca
H	-0.944474	1.116535	-0.704121
O	1.735272	1.839947	0.504104
H	2.296547	2.365281	-0.081264
O	-2.614037	0.353354	1.939418
H	-2.003893	-0.361978	1.724073
H	2.304835	1.091387	0.805733
H	-2.106967	0.912655	2.544516
O	-0.029366	0.670092	-0.863364
H	0.690866	1.174668	-0.314244
O	-2.309845	1.677998	-0.428978
H	-2.519871	1.249924	0.437364
H	-2.906427	1.252782	-1.062483
O	3.174119	-0.338220	1.200242
H	2.571546	-0.833009	1.767652
H	3.136701	-0.810794	0.361077
B	-0.040932	-0.825888	-0.683835
F	1.160549	-1.315945	-1.178553
F	-0.171136	-1.155211	0.669101
F	-1.119825	-1.318445	-1.396229

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.030579
O2	H6	0.987787
O2	H3	0.966261
O4	H7	0.967513
O4	H5	0.964546
O8	B16	1.506758
O8	H9	1.036756
O10	H11	0.988892
O10	H12	0.968528
O13	H14	0.964295
O13	H15	0.963807
B16	F17	1.388689
B16	F18	1.398514
B16	F19	1.383520

Solvation input


CPCM Dielectric	-0.05859541Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43781610	Eh
Nuclear Repulsion	557.25748457	Eh
Electronic Energy	-1262.69530067	Eh
One Electron Energy	-2088.70772149	Eh
Two Electron Energy	826.01242082	Eh
Potential Energy	-1406.51858551	Eh
Kinetic Energy	701.08076941	Eh
Virial Ratio	2.00621476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.75410	-0.14486	0.60924
y	11.15496	-9.74684	1.40811
z	7.47406	-6.35062	1.12343
μ [Debye]			4.83347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4378161	Eh
Dispersion correction	-0.00671503	Eh
Final Single Point Energy	-705.38222052	Eh
CPCM Dielectric	-0.05859541	Eh
Nuclear Repulsion	557.25748457	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF10_orca
H	-0.944871	1.115912	-0.702149
O	1.737490	1.841179	0.499636
H	2.296036	2.358212	-0.092115
O	-2.615390	0.353155	1.935231
H	-2.002202	-0.360374	1.724331
H	2.306420	1.092614	0.803036
H	-2.119327	0.906909	2.548661
O	-0.028183	0.671242	-0.860719
H	0.691325	1.174643	-0.310176
O	-2.307684	1.676541	-0.423422
H	-2.521546	1.244079	0.437558
H	-2.900998	1.260283	-1.060730
O	3.177624	-0.335776	1.201675
H	2.577188	-0.826418	1.773737
H	3.136936	-0.812847	0.365523
B	-0.041943	-0.825356	-0.685684
F	1.157709	-1.318819	-1.180610
F	-0.173301	-1.156278	0.666965
F	-1.121615	-1.313765	-1.400587

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.031112
O2	H6	0.987969
O2	H3	0.964088
O4	H7	0.963856
O4	H5	0.964159
O8	B16	1.506862
O8	H9	1.036437
O10	H11	0.986938
O10	H12	0.965118
O13	H14	0.963591
O13	H15	0.963536
B16	F17	1.388388
B16	F18	1.398722
B16	F19	1.383951

Solvation input


CPCM Dielectric	-0.05855679Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43793677	Eh
Nuclear Repulsion	557.31874066	Eh
Electronic Energy	-1262.75667743	Eh
One Electron Energy	-2088.82076063	Eh
Two Electron Energy	826.06408320	Eh
Potential Energy	-1406.54029307	Eh
Kinetic Energy	701.10235631	Eh
Virial Ratio	2.00618395

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.76199	-0.15958	0.60241
y	11.14728	-9.74552	1.40176
z	7.49808	-6.35973	1.13836
μ [Debye]			4.83855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43793677	Eh
Dispersion correction	-0.00671401	Eh
Final Single Point Energy	-705.3823782	Eh
CPCM Dielectric	-0.05855679	Eh
Nuclear Repulsion	557.31874066	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF10_orca
H	-0.943856	1.117023	-0.696101
O	1.742057	1.841957	0.492613
H	2.297889	2.350494	-0.107720
O	-2.621289	0.347577	1.929395
H	-2.000776	-0.360935	1.723778
H	2.311081	1.094665	0.799157
H	-2.140264	0.899591	2.554071
O	-0.026833	0.672589	-0.858203
H	0.695657	1.173907	-0.309309
O	-2.304436	1.675332	-0.418656
H	-2.519269	1.243332	0.441559
H	-2.897667	1.265120	-1.057425
O	3.182850	-0.331738	1.205124
H	2.584698	-0.816929	1.783699
H	3.138792	-0.815532	0.373102
B	-0.044605	-0.824461	-0.688324
F	1.151712	-1.322181	-1.185937
F	-0.175256	-1.158267	0.664006
F	-1.126811	-1.306404	-1.404743

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.031857
O2	H6	0.988030
O2	H3	0.963306
O4	H7	0.962458
O4	H5	0.964004
O8	B16	1.506763
O8	H9	1.036627
O10	H11	0.986279
O10	H12	0.963443
O13	H14	0.963299
O13	H15	0.963462
B16	F17	1.387991
B16	F18	1.399033
B16	F19	1.384448

Solvation input


CPCM Dielectric	-0.05869929Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43792518	Eh
Nuclear Repulsion	557.24195097	Eh
Electronic Energy	-1262.67987615	Eh
One Electron Energy	-2088.68197683	Eh
Two Electron Energy	826.00210068	Eh
Potential Energy	-1406.55332013	Eh
Kinetic Energy	701.11539495	Eh
Virial Ratio	2.00616522

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.78826	-0.18468	0.60357
y	11.14126	-9.73774	1.40352
z	7.53821	-6.36987	1.16835
μ [Debye]			4.88872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43792518	Eh
Dispersion correction	-0.00670914	Eh
Final Single Point Energy	-705.38241759	Eh
CPCM Dielectric	-0.05869929	Eh
Nuclear Repulsion	557.24195097	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF10_orca
H	-0.942659	1.120400	-0.687199
O	1.757175	1.843630	0.471688
H	2.308562	2.331494	-0.149732
O	-2.637781	0.329017	1.917735
H	-1.995056	-0.363854	1.724987
H	2.325012	1.099417	0.788373
H	-2.195728	0.881089	2.571203
O	-0.024582	0.675694	-0.853682
H	0.703532	1.173344	-0.306741
O	-2.295280	1.675181	-0.402754
H	-2.517396	1.232342	0.450063
H	-2.888176	1.285449	-1.053151
O	3.195838	-0.320854	1.215418
H	2.601517	-0.792974	1.808572
H	3.146741	-0.821924	0.393755
B	-0.052279	-0.821751	-0.694372
F	1.137311	-1.328976	-1.196324
F	-0.183456	-1.162521	0.656874
F	-1.139598	-1.289055	-1.414846

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.033608
O2	H6	0.988221
O2	H3	0.963432
O4	H7	0.962920
O4	H5	0.964530
O8	B16	1.506150
O8	H9	1.037762
O10	H11	0.986275
O10	H12	0.962514
O13	H14	0.963300
O13	H15	0.963645
B16	F17	1.387212
B16	F18	1.399713
B16	F19	1.385539

Solvation input


CPCM Dielectric	-0.05909631Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43790572	Eh
Nuclear Repulsion	556.88504757	Eh
Electronic Energy	-1262.32295329	Eh
One Electron Energy	-2088.02556391	Eh
Two Electron Energy	825.70261062	Eh
Potential Energy	-1406.55700087	Eh
Kinetic Energy	701.11909515	Eh
Virial Ratio	2.00615988

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.85976	-0.25481	0.60495
y	11.12421	-9.71538	1.40883
z	7.62340	-6.39562	1.22778
μ [Debye]			4.99269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43790572	Eh
Dispersion correction	-0.00669206	Eh
Final Single Point Energy	-705.38247079	Eh
CPCM Dielectric	-0.05909631	Eh
Nuclear Repulsion	556.88504757	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF10_orca
H	-0.937075	1.133935	-0.659525
O	1.799271	1.847301	0.414569
H	2.343541	2.285409	-0.254057
O	-2.680921	0.270817	1.886323
H	-1.971820	-0.374436	1.733305
H	2.361925	1.110220	0.759239
H	-2.346400	0.831393	2.610729
O	-0.021025	0.682966	-0.845422
H	0.728436	1.170862	-0.312113
O	-2.273209	1.680141	-0.362528
H	-2.514691	1.204132	0.470416
H	-2.866885	1.341012	-1.043040
O	3.226144	-0.292222	1.243816
H	2.637490	-0.732383	1.868642
H	3.172438	-0.837558	0.448871
B	-0.073831	-0.813814	-0.707565
F	1.098910	-1.344285	-1.222074
F	-0.202756	-1.170455	0.641462
F	-1.175781	-1.247865	-1.431800

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.037824
O2	H6	0.989275
O2	H3	0.967072
O4	H7	0.975148
O4	H5	0.970871
O8	B16	1.504042
O8	H9	1.041227
O10	H11	0.989290
O10	H12	0.964653
O13	H14	0.964709
O13	H15	0.965512
B16	F17	1.386160
B16	F18	1.401317
B16	F19	1.388240

Solvation input


CPCM Dielectric	-0.06035744Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43759876	Eh
Nuclear Repulsion	555.73627462	Eh
Electronic Energy	-1261.17387337	Eh
One Electron Energy	-2085.91775182	Eh
Two Electron Energy	824.74387845	Eh
Potential Energy	-1406.50423778	Eh
Kinetic Energy	701.06663902	Eh
Virial Ratio	2.00623473

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.06111	-0.44234	0.61878
y	11.08259	-9.65010	1.43249
z	7.81492	-6.44275	1.37217
μ [Debye]			5.28166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43759876	Eh
Dispersion correction	-0.00664556	Eh
Final Single Point Energy	-705.3822078	Eh
CPCM Dielectric	-0.06035744	Eh
Nuclear Repulsion	555.73627462	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF10_orca
H	-0.939999	1.127979	-0.674093
O	1.778406	1.844421	0.443556
H	2.328092	2.313168	-0.194645
O	-2.660677	0.302664	1.909960
H	-1.999426	-0.374624	1.727620
H	2.344056	1.104031	0.773620
H	-2.248542	0.857199	2.578455
O	-0.024198	0.678620	-0.851237
H	0.715556	1.172233	-0.313133
O	-2.285948	1.678780	-0.382673
H	-2.518655	1.217244	0.459860
H	-2.879137	1.312064	-1.048339
O	3.209157	-0.306711	1.231002
H	2.614958	-0.765446	1.834790
H	3.162378	-0.826789	0.421129
B	-0.062864	-0.817799	-0.699631
F	1.119765	-1.334273	-1.207157
F	-0.192521	-1.165656	0.650548
F	-1.156672	-1.271953	-1.420002

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.035372
O2	H6	0.988473
O2	H3	0.963939
O4	H7	0.961379
O4	H5	0.963960
O8	B16	1.504576
O8	H9	1.039445
O10	H11	0.988448
O10	H12	0.964088
O13	H14	0.963364
O13	H15	0.963620
B16	F17	1.386701
B16	F18	1.400285
B16	F19	1.386220

Solvation input


CPCM Dielectric	-0.05963277Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43779707	Eh
Nuclear Repulsion	556.31940092	Eh
Electronic Energy	-1261.75719799	Eh
One Electron Energy	-2086.95171198	Eh
Two Electron Energy	825.19451399	Eh
Potential Energy	-1406.55397905	Eh
Kinetic Energy	701.11618198	Eh
Virial Ratio	2.00616391

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.96080	-0.33932	0.62148
y	11.10132	-9.68437	1.41695
z	7.68742	-6.41996	1.26746
μ [Debye]			5.08389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43779707	Eh
Dispersion correction	-0.0066685	Eh
Final Single Point Energy	-705.38249179	Eh
CPCM Dielectric	-0.05963277	Eh
Nuclear Repulsion	556.31940092	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF10_orca
H	-0.939083	1.132605	-0.668508
O	1.790753	1.844705	0.426753
H	2.340637	2.304058	-0.218147
O	-2.671570	0.286694	1.902347
H	-1.999862	-0.382804	1.728817
H	2.354531	1.106108	0.764556
H	-2.277949	0.841383	2.583211
O	-0.024917	0.679967	-0.850028
H	0.720507	1.171940	-0.317149
O	-2.281480	1.683176	-0.372859
H	-2.518279	1.213917	0.464866
H	-2.874610	1.325190	-1.043343
O	3.215531	-0.299050	1.239709
H	2.619213	-0.751138	1.846347
H	3.173571	-0.828916	0.435893
B	-0.069144	-0.815697	-0.700859
F	1.111152	-1.336267	-1.209124
F	-0.200134	-1.166277	0.648684
F	-1.165123	-1.264442	-1.421681

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.036113
O2	H6	0.988677
O2	H3	0.963988
O4	H7	0.962389
O4	H5	0.964122
O8	B16	1.503735
O8	H9	1.040026
O10	H11	0.988970
O10	H12	0.964109
O13	H14	0.963322
O13	H15	0.963659
B16	F17	1.386515
B16	F18	1.400475
B16	F19	1.386408

Solvation input


CPCM Dielectric	-0.05984702Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43778292	Eh
Nuclear Repulsion	556.07411498	Eh
Electronic Energy	-1261.51189790	Eh
One Electron Energy	-2086.49761942	Eh
Two Electron Energy	824.98572152	Eh
Potential Energy	-1406.55443343	Eh
Kinetic Energy	701.11665051	Eh
Virial Ratio	2.00616321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01922	-0.38787	0.63136
y	11.08794	-9.67013	1.41782
z	7.71078	-6.41992	1.29086
μ [Debye]			5.13111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43778292	Eh
Dispersion correction	-0.00665696	Eh
Final Single Point Energy	-705.38250218	Eh
CPCM Dielectric	-0.05984702	Eh
Nuclear Repulsion	556.07411498	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF10_orca
H	-0.939083	1.132605	-0.668508
O	1.790753	1.844705	0.426753
H	2.340637	2.304058	-0.218147
O	-2.671570	0.286694	1.902347
H	-1.999862	-0.382804	1.728817
H	2.354531	1.106108	0.764556
H	-2.277949	0.841383	2.583211
O	-0.024917	0.679967	-0.850028
H	0.720507	1.171940	-0.317149
O	-2.281480	1.683176	-0.372859
H	-2.518279	1.213917	0.464866
H	-2.874610	1.325190	-1.043343
O	3.215531	-0.299050	1.239709
H	2.619213	-0.751138	1.846347
H	3.173571	-0.828916	0.435893
B	-0.069144	-0.815697	-0.700859
F	1.111152	-1.336267	-1.209124
F	-0.200134	-1.166277	0.648684
F	-1.165123	-1.264442	-1.421681

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.036113
O2	H6	0.988677
O2	H3	0.963988
O4	H7	0.962389
O4	H5	0.964122
O8	B16	1.503735
O8	H9	1.040026
O10	H11	0.988970
O10	H12	0.964109
O13	H14	0.963322
O13	H15	0.963659
B16	F17	1.386515
B16	F18	1.400475
B16	F19	1.386408

Solvation input


CPCM Dielectric	-0.05984716Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
H	1.2000
O	1.5200
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-705.43777061	Eh
Nuclear Repulsion	556.07411498	Eh
Electronic Energy	-1261.51188559	Eh
One Electron Energy	-2086.49690942	Eh
Two Electron Energy	824.98502383	Eh
Potential Energy	-1406.55363442	Eh
Kinetic Energy	701.11586381	Eh
Virial Ratio	2.00616433

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.01922	-0.38780	0.63142
y	11.08794	-9.67009	1.41785
z	7.71078	-6.42001	1.29076
μ [Debye]			5.13107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43777061	Eh
Dispersion correction	-0.00665696	Eh
Final Single Point Energy	-705.38248986	Eh
CPCM Dielectric	-0.05984716	Eh
Nuclear Repulsion	556.07411498	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