/5H2O/5H2O-BF3/water CONF35

Title:	/5H2O/5H2O-BF3/water CONF35_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495495
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 CONF35_orca
H	1.427936	-0.079354	-0.579565
O	0.447197	2.247455	1.002306
H	0.218604	2.297069	1.936048
O	-1.011695	0.483254	-2.695824
H	-1.342804	1.000682	-1.936932
H	-0.410118	2.241042	0.522361
H	-1.455357	-0.371192	-2.612507
O	1.305894	-0.078397	0.455525
H	0.974825	0.858735	0.723447
O	-1.845410	1.870913	-0.408806
H	-2.258244	1.169756	0.106963
H	-2.516286	2.557866	-0.483962
O	1.514223	-0.071461	-2.043138
H	2.064589	0.668503	-2.318679
H	0.593311	0.153086	-2.337647
B	0.492274	-1.225560	0.990555
F	-0.517403	-1.546988	0.085891
F	1.326632	-2.327489	1.158112
F	-0.029071	-0.819386	2.212567

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	1.042260
O2	H3	0.962596
O2	H6	0.982536
O4	H5	0.976362
O4	H7	0.966362
O8	B16	1.504732
O8	H9	1.029371
O10	H11	0.963364
O10	H12	0.963134
O13	H14	0.962482
O13	H15	0.992590
B16	F18	1.392292
B16	F17	1.393263
B16	F19	1.389277

Solvation input


CPCM Dielectric	-0.07702221Eh
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	-705.44056075	Eh
Nuclear Repulsion	559.94320449	Eh
Electronic Energy	-1265.38376523	Eh
One Electron Energy	-2094.68089133	Eh
Two Electron Energy	829.29712610	Eh
Potential Energy	-1406.54490292	Eh
Kinetic Energy	701.10434217	Eh
Virial Ratio	2.00618484

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.52455	1.94970	-2.57486
y	15.96179	-12.01729	3.94450
z	-10.94135	9.86671	-1.07464
μ [Debye]			12.28081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.44056075	Eh
Dispersion correction	-0.00688677	Eh
Final Single Point Energy	-705.38350499	Eh
CPCM Dielectric	-0.07702221	Eh
Nuclear Repulsion	559.94320449	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF35_orca
H	1.431381	-0.080925	-0.582238
O	0.448619	2.242098	1.000298
H	0.224236	2.283701	1.936606
O	-1.010811	0.481712	-2.700630
H	-1.335411	1.001959	-1.940856
H	-0.413162	2.228848	0.528429
H	-1.450101	-0.370742	-2.609030
O	1.312438	-0.078491	0.452595
H	0.983158	0.859738	0.717155
O	-1.847454	1.858163	-0.407958
H	-2.274938	1.162482	0.104953
H	-2.509827	2.554042	-0.488190
O	1.516537	-0.068169	-2.044072
H	2.062385	0.677981	-2.315785
H	0.594560	0.151101	-2.340964
B	0.488043	-1.217205	0.994945
F	-0.536592	-1.520839	0.101950
F	1.315747	-2.323771	1.146957
F	-0.019695	-0.813161	2.222575

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	1.041649
O2	H3	0.963717
O2	H6	0.982600
O4	H5	0.976360
O4	H7	0.963350
O8	B16	1.506798
O8	H9	1.028927
O10	H11	0.964257
O10	H12	0.964066
O13	H14	0.963596
O13	H15	0.993109
B16	F18	1.390212
B16	F17	1.392663
B16	F19	1.388569

Solvation input


CPCM Dielectric	-0.07667158Eh
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	-705.44087531	Eh
Nuclear Repulsion	560.35307919	Eh
Electronic Energy	-1265.79395450	Eh
One Electron Energy	-2095.49604572	Eh
Two Electron Energy	829.70209122	Eh
Potential Energy	-1406.55226692	Eh
Kinetic Energy	701.11139160	Eh
Virial Ratio	2.00617517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.47680	1.91320	-2.56360
y	15.87735	-11.95305	3.92430
z	-10.97364	9.90259	-1.07105
μ [Debye]			12.22161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.44087531	Eh
Dispersion correction	-0.0068968	Eh
Final Single Point Energy	-705.38380045	Eh
CPCM Dielectric	-0.07667158	Eh
Nuclear Repulsion	560.35307919	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF35_orca
H	1.437918	-0.085339	-0.591622
O	0.453173	2.231079	0.998069
H	0.233446	2.245725	1.938286
O	-1.003973	0.479766	-2.710079
H	-1.323846	0.994102	-1.944469
H	-0.415478	2.200367	0.538724
H	-1.430782	-0.374878	-2.613587
O	1.327205	-0.078102	0.443763
H	1.001128	0.863276	0.699618
O	-1.851957	1.823916	-0.402509
H	-2.315716	1.140136	0.098740
H	-2.493408	2.539506	-0.496636
O	1.525396	-0.059033	-2.049825
H	2.061732	0.701367	-2.306628
H	0.602205	0.155683	-2.347861
B	0.475023	-1.194649	1.005862
F	-0.602725	-1.444764	0.155934
F	1.278728	-2.320848	1.107430
F	0.021060	-0.788804	2.253561

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	1.041313
O2	H3	0.965662
O2	H6	0.983105
O4	H5	0.976227
O4	H7	0.960153
O8	B16	1.512893
O8	H9	1.028582
O10	H11	0.966374
O10	H12	0.965603
O13	H14	0.965304
O13	H15	0.993584
B16	F18	1.387293
B16	F17	1.395162
B16	F19	1.388361

Solvation input


CPCM Dielectric	-0.07570029Eh
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	-705.44108159	Eh
Nuclear Repulsion	561.13915806	Eh
Electronic Energy	-1266.58023965	Eh
One Electron Energy	-2097.04018222	Eh
Two Electron Energy	830.45994257	Eh
Potential Energy	-1406.53791682	Eh
Kinetic Energy	701.09683523	Eh
Virial Ratio	2.00619636

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.33683	1.80172	-2.53511
y	15.62436	-11.77894	3.84542
z	-11.08059	9.99417	-1.08642
μ [Debye]			12.02847

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.44108159	Eh
Dispersion correction	-0.00692434	Eh
Final Single Point Energy	-705.38401689	Eh
CPCM Dielectric	-0.07570029	Eh
Nuclear Repulsion	561.13915806	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF35_orca
H	1.437543	-0.086914	-0.598152
O	0.454182	2.230643	0.997356
H	0.239123	2.233169	1.938728
O	-0.997158	0.478654	-2.712609
H	-1.317973	0.987050	-1.943241
H	-0.417073	2.192012	0.543696
H	-1.415558	-0.381018	-2.616187
O	1.326149	-0.077120	0.437446
H	1.001877	0.866005	0.690225
O	-1.853080	1.808089	-0.398424
H	-2.329435	1.129410	0.096861
H	-2.485889	2.529814	-0.498283
O	1.534006	-0.053550	-2.054960
H	2.064291	0.714682	-2.301062
H	0.610528	0.157212	-2.355030
B	0.465970	-1.184797	1.009623
F	-0.644332	-1.413294	0.192815
F	1.257108	-2.322379	1.077201
F	0.048846	-0.779158	2.270766

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	1.041618
O2	H3	0.965628
O2	H6	0.983049
O4	H5	0.976379
O4	H7	0.960933
O8	B16	1.514676
O8	H9	1.028851
O10	H11	0.965829
O10	H12	0.965042
O13	H14	0.965375
O13	H15	0.993617
B16	F18	1.387285
B16	F17	1.397196
B16	F19	1.388891

Solvation input


CPCM Dielectric	-0.07537142Eh
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	-705.44103681	Eh
Nuclear Repulsion	561.29353726	Eh
Electronic Energy	-1266.73457407	Eh
One Electron Energy	-2097.33114246	Eh
Two Electron Energy	830.59656839	Eh
Potential Energy	-1406.53612127	Eh
Kinetic Energy	701.09508446	Eh
Virial Ratio	2.00619881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.24935	1.73502	-2.51433
y	15.51974	-11.70898	3.81076
z	-11.13316	10.03333	-1.09983
μ [Debye]			11.93655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.44103681	Eh
Dispersion correction	-0.00693484	Eh
Final Single Point Energy	-705.38404121	Eh
CPCM Dielectric	-0.07537142	Eh
Nuclear Repulsion	561.29353726	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF35_orca
H	1.435855	-0.084815	-0.599379
O	0.453258	2.237309	0.997510
H	0.240941	2.243137	1.938018
O	-0.993698	0.475681	-2.707146
H	-1.318324	0.981442	-1.937480
H	-0.416904	2.201221	0.542843
H	-1.411328	-0.387027	-2.614175
O	1.316023	-0.075299	0.435799
H	0.990417	0.867465	0.689405
O	-1.852025	1.809813	-0.395186
H	-2.322550	1.130804	0.101200
H	-2.486545	2.527943	-0.494446
O	1.538594	-0.054442	-2.056627
H	2.069393	0.712485	-2.300787
H	0.615596	0.158393	-2.355553
B	0.463141	-1.186869	1.004817
F	-0.646824	-1.420370	0.194349
F	1.253384	-2.324950	1.067232
F	0.050708	-0.783401	2.266368

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	1.042134
O2	H3	0.964193
O2	H6	0.982449
O4	H5	0.976505
O4	H7	0.962976
O8	B16	1.512209
O8	H9	1.029145
O10	H11	0.963767
O10	H12	0.963420
O13	H14	0.964126
O13	H15	0.993268
B16	F18	1.386942
B16	F17	1.394060
B16	F19	1.387227

Solvation input


CPCM Dielectric	-0.07548644Eh
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	-705.44113276	Eh
Nuclear Repulsion	561.49999405	Eh
Electronic Energy	-1266.94112681	Eh
One Electron Energy	-2097.74052866	Eh
Two Electron Energy	830.79940185	Eh
Potential Energy	-1406.56102075	Eh
Kinetic Energy	701.11988799	Eh
Virial Ratio	2.00616335

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.22958	1.72034	-2.50924
y	15.54987	-11.72919	3.82068
z	-11.09891	10.00065	-1.09826
μ [Debye]			11.94917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.44113276	Eh
Dispersion correction	-0.0069355	Eh
Final Single Point Energy	-705.38409816	Eh
CPCM Dielectric	-0.07548644	Eh
Nuclear Repulsion	561.49999405	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF35_orca
H	1.433569	-0.082987	-0.603579
O	0.450152	2.245591	0.997553
H	0.245576	2.251604	1.939160
O	-0.986564	0.465963	-2.698308
H	-1.311781	0.971222	-1.928522
H	-0.421714	2.208328	0.546651
H	-1.403959	-0.398140	-2.605548
O	1.302745	-0.072611	0.430515
H	0.982358	0.871965	0.685542
O	-1.851879	1.806465	-0.389204
H	-2.328238	1.131535	0.106952
H	-2.480886	2.528368	-0.495720
O	1.549661	-0.054301	-2.060050
H	2.075985	0.717185	-2.297814
H	0.625640	0.154789	-2.358083
B	0.455925	-1.186298	0.997850
F	-0.663897	-1.414224	0.202262
F	1.242979	-2.328436	1.040645
F	0.063444	-0.787512	2.266510

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	1.042388
O2	H3	0.963593
O2	H6	0.982269
O4	H5	0.976536
O4	H7	0.964104
O8	B16	1.509726
O8	H9	1.029520
O10	H11	0.963649
O10	H12	0.963400
O13	H14	0.963711
O13	H15	0.993155
B16	F18	1.387719
B16	F17	1.392448
B16	F19	1.386568

Solvation input


CPCM Dielectric	-0.07545971Eh
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	-705.44116682	Eh
Nuclear Repulsion	561.76854390	Eh
Electronic Energy	-1267.20971072	Eh
One Electron Energy	-2098.28203241	Eh
Two Electron Energy	831.07232169	Eh
Potential Energy	-1406.56245726	Eh
Kinetic Energy	701.12129044	Eh
Virial Ratio	2.00616138

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.18018	1.67926	-2.50093
y	15.55527	-11.72398	3.83128
z	-11.04659	9.95369	-1.09290
μ [Debye]			11.95667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.44116682	Eh
Dispersion correction	-0.00694092	Eh
Final Single Point Energy	-705.38411413	Eh
CPCM Dielectric	-0.07545971	Eh
Nuclear Repulsion	561.7685439	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF35_orca
H	1.432626	-0.080145	-0.605840
O	0.447679	2.251976	0.996737
H	0.248821	2.261950	1.939684
O	-0.981719	0.456192	-2.688252
H	-1.307716	0.961332	-1.918911
H	-0.426232	2.214918	0.549259
H	-1.398910	-0.407679	-2.596023
O	1.291820	-0.069711	0.426641
H	0.973715	0.874589	0.683721
O	-1.852757	1.809677	-0.385648
H	-2.331324	1.138605	0.114266
H	-2.479769	2.532436	-0.499324
O	1.558295	-0.056000	-2.061427
H	2.082282	0.718189	-2.295937
H	0.633320	0.150937	-2.358106
B	0.451526	-1.187698	0.990259
F	-0.671894	-1.412761	0.200358
F	1.240127	-2.329951	1.020776
F	0.069233	-0.798372	2.264639

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	1.042090
O2	H3	0.963739
O2	H6	0.982512
O4	H5	0.976384
O4	H7	0.963757
O8	B16	1.507864
O8	H9	1.029069
O10	H11	0.963991
O10	H12	0.963559
O13	H14	0.963808
O13	H15	0.993187
B16	F18	1.388368
B16	F17	1.391643
B16	F19	1.386278

Solvation input


CPCM Dielectric	-0.07554191Eh
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	-705.44117232	Eh
Nuclear Repulsion	561.93066403	Eh
Electronic Energy	-1267.37183635	Eh
One Electron Energy	-2098.61590468	Eh
Two Electron Energy	831.24406833	Eh
Potential Energy	-1406.56508591	Eh
Kinetic Energy	701.12391358	Eh
Virial Ratio	2.00615763

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15708	1.65845	-2.49862
y	15.58432	-11.73520	3.84911
z	-10.98205	9.90008	-1.08198
μ [Debye]			11.98410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.44117232	Eh
Dispersion correction	-0.00694388	Eh
Final Single Point Energy	-705.38411928	Eh
CPCM Dielectric	-0.07554191	Eh
Nuclear Repulsion	561.93066403	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF35_orca
H	1.432626	-0.080145	-0.605840
O	0.447679	2.251976	0.996737
H	0.248821	2.261950	1.939684
O	-0.981719	0.456192	-2.688252
H	-1.307716	0.961332	-1.918911
H	-0.426232	2.214918	0.549259
H	-1.398910	-0.407679	-2.596023
O	1.291820	-0.069711	0.426641
H	0.973715	0.874589	0.683721
O	-1.852757	1.809677	-0.385648
H	-2.331324	1.138605	0.114266
H	-2.479769	2.532436	-0.499324
O	1.558295	-0.056000	-2.061427
H	2.082282	0.718189	-2.295937
H	0.633320	0.150937	-2.358106
B	0.451526	-1.187698	0.990259
F	-0.671894	-1.412761	0.200358
F	1.240127	-2.329951	1.020776
F	0.069233	-0.798372	2.264639

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	1.042090
O2	H3	0.963739
O2	H6	0.982512
O4	H5	0.976384
O4	H7	0.963757
O8	B16	1.507864
O8	H9	1.029069
O10	H11	0.963991
O10	H12	0.963559
O13	H14	0.963808
O13	H15	0.993187
B16	F18	1.388368
B16	F17	1.391643
B16	F19	1.386278

Solvation input


CPCM Dielectric	-0.07554158Eh
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	-705.44117330	Eh
Nuclear Repulsion	561.93066403	Eh
Electronic Energy	-1267.37183734	Eh
One Electron Energy	-2098.61578162	Eh
Two Electron Energy	831.24394428	Eh
Potential Energy	-1406.56497238	Eh
Kinetic Energy	701.12379908	Eh
Virial Ratio	2.00615779

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.15708	1.65851	-2.49857
y	15.58432	-11.73525	3.84907
z	-10.98205	9.89990	-1.08215
μ [Debye]			11.98404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.4411733	Eh
Dispersion correction	-0.00694388	Eh
Final Single Point Energy	-705.38412026	Eh
CPCM Dielectric	-0.07554158	Eh
Nuclear Repulsion	561.93066403	Eh

Report data

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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