/5H2O/5H2O-BF3/water CONF19

Title:	/5H2O/5H2O-BF3/water CONF19_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495485
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 )

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF19_orca
H	0.520309	0.911681	0.798054
O	-1.783298	1.861894	-0.927193
H	-2.511386	1.263279	-1.225893
O	-3.681035	0.085506	-1.646936
H	-4.336615	0.108179	-0.940811
H	-1.290059	2.075865	-1.729259
H	-3.174970	-0.716033	-1.472146
O	-0.273203	0.363014	0.423097
H	-0.888420	0.999163	-0.114493
O	1.654491	1.688970	1.352706
H	2.383859	1.042596	1.529175
H	1.982640	2.254720	0.642521
O	3.558046	-0.151924	1.830387
H	3.506513	-0.332908	2.778327
H	3.175204	-0.939378	1.421394
B	0.117826	-0.873901	-0.346219
F	-1.061276	-1.523703	-0.698603
F	0.839470	-0.532450	-1.483991
F	0.889821	-1.670129	0.489852

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	1.035031
O2	H6	0.965597
O2	H3	0.988774
O4	H5	0.963801
O4	H7	0.963908
O8	B16	1.508214
O8	H9	1.035461
O10	H11	0.990413
O10	H12	0.965462
O13	H15	0.966399
O13	H14	0.966437
B16	F19	1.388874
B16	F18	1.389922
B16	F17	1.391653

Solvation input


CPCM Dielectric	-0.06212924Eh
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	-705.43663884	Eh
Nuclear Repulsion	542.78142362	Eh
Electronic Energy	-1248.21806246	Eh
One Electron Energy	-2060.41339298	Eh
Two Electron Energy	812.19533052	Eh
Potential Energy	-1406.53296560	Eh
Kinetic Energy	701.09632675	Eh
Virial Ratio	2.00619075

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49433	1.38627	-0.10806
y	10.87364	-9.53169	1.34194
z	4.09126	-3.32197	0.76930
μ [Debye]			3.94127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43663884	Eh
Dispersion correction	-0.00633277	Eh
Final Single Point Energy	-705.38212933	Eh
CPCM Dielectric	-0.06212924	Eh
Nuclear Repulsion	542.78142362	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF19_orca
H	0.525739	0.911902	0.794472
O	-1.784243	1.862668	-0.921729
H	-2.513255	1.264685	-1.219533
O	-3.681373	0.089395	-1.645300
H	-4.336625	0.106457	-0.939241
H	-1.296843	2.081169	-1.724783
H	-3.177362	-0.714751	-1.478114
O	-0.266785	0.362053	0.417627
H	-0.885458	0.997731	-0.116706
O	1.655402	1.692517	1.348684
H	2.380973	1.046246	1.536151
H	1.990464	2.250843	0.637718
O	3.551802	-0.152506	1.832307
H	3.502867	-0.332470	2.777853
H	3.161327	-0.934059	1.425497
B	0.121805	-0.877090	-0.348236
F	-1.056936	-1.530629	-0.695419
F	0.839558	-0.539095	-1.489531
F	0.896862	-1.670625	0.488249

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	1.035587
O2	H6	0.964467
O2	H3	0.988802
O4	H5	0.963414
O4	H7	0.963654
O8	B16	1.507655
O8	H9	1.035546
O10	H11	0.989577
O10	H12	0.964089
O13	H15	0.963738
O13	H14	0.963763
B16	F19	1.389287
B16	F18	1.389951
B16	F17	1.391790

Solvation input


CPCM Dielectric	-0.06210670Eh
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	-705.43670201	Eh
Nuclear Repulsion	542.75500861	Eh
Electronic Energy	-1248.19171062	Eh
One Electron Energy	-2060.35625136	Eh
Two Electron Energy	812.16454074	Eh
Potential Energy	-1406.55497525	Eh
Kinetic Energy	701.11827324	Eh
Virial Ratio	2.00615934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.53137	1.40620	-0.12517
y	10.90603	-9.55690	1.34913
z	4.10618	-3.33296	0.77322
μ [Debye]			3.96527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43670201	Eh
Dispersion correction	-0.00633133	Eh
Final Single Point Energy	-705.38226542	Eh
CPCM Dielectric	-0.0621067	Eh
Nuclear Repulsion	542.75500861	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF19_orca
H	0.537257	0.911857	0.786499
O	-1.788601	1.862737	-0.907779
H	-2.517173	1.265115	-1.208027
O	-3.684680	0.096413	-1.642505
H	-4.339101	0.109983	-0.935997
H	-1.309613	2.093444	-1.711510
H	-3.183713	-0.710501	-1.481595
O	-0.252432	0.358480	0.405008
H	-0.877818	0.993451	-0.122873
O	1.658795	1.696881	1.340495
H	2.382959	1.050130	1.523522
H	1.993621	2.255316	0.631140
O	3.538386	-0.154928	1.842930
H	3.484871	-0.331291	2.786459
H	3.137110	-0.928156	1.435752
B	0.133461	-0.884341	-0.353564
F	-1.044033	-1.544692	-0.692680
F	0.845657	-0.552394	-1.500295
F	0.912960	-1.673050	0.484991

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	1.037001
O2	H6	0.963659
O2	H3	0.988999
O4	H5	0.963122
O4	H7	0.963312
O8	B16	1.506303
O8	H9	1.035835
O10	H11	0.988028
O10	H12	0.962882
O13	H15	0.961612
O13	H14	0.961361
B16	F19	1.390272
B16	F18	1.390109
B16	F17	1.391961

Solvation input


CPCM Dielectric	-0.06231279Eh
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	-705.43663842	Eh
Nuclear Repulsion	542.58351247	Eh
Electronic Energy	-1248.02015089	Eh
One Electron Energy	-2059.99715332	Eh
Two Electron Energy	811.97700243	Eh
Potential Energy	-1406.56382194	Eh
Kinetic Energy	701.12718352	Eh
Virial Ratio	2.00614647

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.63958	1.47176	-0.16781
y	10.98852	-9.60334	1.38518
z	4.13607	-3.36757	0.76850
μ [Debye]			4.04895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43663842	Eh
Dispersion correction	-0.00632718	Eh
Final Single Point Energy	-705.38231162	Eh
CPCM Dielectric	-0.06231279	Eh
Nuclear Repulsion	542.58351247	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF19_orca
H	0.557681	0.910650	0.768657
O	-1.794079	1.861555	-0.883751
H	-2.524023	1.266547	-1.187012
O	-3.691692	0.110584	-1.635416
H	-4.344618	0.114273	-0.927414
H	-1.331134	2.115501	-1.690262
H	-3.197083	-0.703744	-1.492048
O	-0.228315	0.350283	0.384030
H	-0.866983	0.982988	-0.131566
O	1.661756	1.708724	1.322376
H	2.381780	1.064495	1.528414
H	2.009234	2.255008	0.609830
O	3.515195	-0.158779	1.857657
H	3.457645	-0.327935	2.801202
H	3.090312	-0.919877	1.452529
B	0.154263	-0.896859	-0.364454
F	-1.021347	-1.568734	-0.688241
F	0.855867	-0.573788	-1.520728
F	0.943441	-1.676417	0.476172

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	1.039105
O2	H6	0.963985
O2	H3	0.989353
O4	H5	0.963116
O4	H7	0.963495
O8	B16	1.503981
O8	H9	1.036365
O10	H11	0.987885
O10	H12	0.962751
O13	H15	0.961210
O13	H14	0.960314
B16	F19	1.391821
B16	F18	1.390537
B16	F17	1.392233

Solvation input


CPCM Dielectric	-0.06260847Eh
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	-705.43658434	Eh
Nuclear Repulsion	542.21848423	Eh
Electronic Energy	-1247.65506857	Eh
One Electron Energy	-2059.28266720	Eh
Two Electron Energy	811.62759863	Eh
Potential Energy	-1406.56489480	Eh
Kinetic Energy	701.12831046	Eh
Virial Ratio	2.00614477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83063	1.59005	-0.24058
y	11.11928	-9.68596	1.43333
z	4.21151	-3.43402	0.77749
μ [Debye]			4.18957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43658434	Eh
Dispersion correction	-0.00631795	Eh
Final Single Point Energy	-705.38236793	Eh
CPCM Dielectric	-0.06260847	Eh
Nuclear Repulsion	542.21848423	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF19_orca
H	0.580463	0.910142	0.744480
O	-1.800795	1.857522	-0.854115
H	-2.532303	1.266297	-1.162391
O	-3.703423	0.127166	-1.623634
H	-4.354173	0.121261	-0.913344
H	-1.358589	2.145250	-1.662784
H	-3.217567	-0.696434	-1.501304
O	-0.200770	0.339449	0.359534
H	-0.854281	0.968364	-0.142785
O	1.667515	1.720950	1.297049
H	2.383641	1.079034	1.527807
H	2.027312	2.253394	0.578984
O	3.488071	-0.165524	1.878633
H	3.420281	-0.321384	2.825010
H	3.029059	-0.912858	1.480037
B	0.182823	-0.909836	-0.379879
F	-0.988512	-1.595031	-0.690523
F	0.875919	-0.594975	-1.543777
F	0.983211	-1.678284	0.462986

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	1.041249
O2	H6	0.965546
O2	H3	0.989790
O4	H5	0.963339
O4	H7	0.964022
O8	B16	1.501529
O8	H9	1.036791
O10	H11	0.989011
O10	H12	0.963622
O13	H15	0.963369
O13	H14	0.961518
B16	F19	1.393397
B16	F18	1.390747
B16	F17	1.392127

Solvation input


CPCM Dielectric	-0.06304456Eh
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	-705.43658531	Eh
Nuclear Repulsion	541.78435150	Eh
Electronic Energy	-1247.22093681	Eh
One Electron Energy	-2058.43480529	Eh
Two Electron Energy	811.21386848	Eh
Potential Energy	-1406.54435248	Eh
Kinetic Energy	701.10776717	Eh
Virial Ratio	2.00617426

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.10659	1.75579	-0.35080
y	11.26069	-9.76493	1.49576
z	4.32245	-3.53412	0.78833
μ [Debye]			4.38916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43658531	Eh
Dispersion correction	-0.00630686	Eh
Final Single Point Energy	-705.3823836	Eh
CPCM Dielectric	-0.06304456	Eh
Nuclear Repulsion	541.7843515	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF19_orca
H	0.585139	0.910226	0.734782
O	-1.801238	1.854376	-0.846554
H	-2.534397	1.265241	-1.155169
O	-3.708342	0.129918	-1.616214
H	-4.358375	0.123780	-0.905170
H	-1.363844	2.149967	-1.653927
H	-3.225703	-0.695972	-1.498840
O	-0.195565	0.336042	0.354024
H	-0.853139	0.963293	-0.144493
O	1.670359	1.723792	1.285480
H	2.384490	1.082229	1.527033
H	2.034487	2.249004	0.563299
O	3.478032	-0.169149	1.887352
H	3.404911	-0.317143	2.836449
H	3.012697	-0.916158	1.494617
B	0.192381	-0.909892	-0.387741
F	-0.976140	-1.597517	-0.699897
F	0.886222	-0.591797	-1.549778
F	0.995901	-1.675733	0.454733

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	1.041231
O2	H6	0.964644
O2	H3	0.989871
O4	H5	0.963413
O4	H7	0.963749
O8	B16	1.501023
O8	H9	1.036517
O10	H11	0.989916
O10	H12	0.964356
O13	H15	0.963743
O13	H14	0.963345
B16	F19	1.393528
B16	F18	1.390298
B16	F17	1.391298

Solvation input


CPCM Dielectric	-0.06310393Eh
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	-705.43665398	Eh
Nuclear Repulsion	541.88145184	Eh
Electronic Energy	-1247.31810582	Eh
One Electron Energy	-2058.64682402	Eh
Two Electron Energy	811.32871820	Eh
Potential Energy	-1406.55111666	Eh
Kinetic Energy	701.11446268	Eh
Virial Ratio	2.00616474

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.20518	1.81670	-0.38848
y	11.25938	-9.75855	1.50083
z	4.38883	-3.58791	0.80092
μ [Debye]			4.43534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43665398	Eh
Dispersion correction	-0.00630764	Eh
Final Single Point Energy	-705.38239287	Eh
CPCM Dielectric	-0.06310393	Eh
Nuclear Repulsion	541.88145184	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/water CONF19_orca
H	0.585139	0.910226	0.734782
O	-1.801238	1.854376	-0.846554
H	-2.534397	1.265241	-1.155169
O	-3.708342	0.129918	-1.616214
H	-4.358375	0.123780	-0.905170
H	-1.363844	2.149967	-1.653927
H	-3.225703	-0.695972	-1.498840
O	-0.195565	0.336042	0.354024
H	-0.853139	0.963293	-0.144493
O	1.670359	1.723792	1.285480
H	2.384490	1.082229	1.527033
H	2.034487	2.249004	0.563299
O	3.478032	-0.169149	1.887352
H	3.404911	-0.317143	2.836449
H	3.012697	-0.916158	1.494617
B	0.192381	-0.909892	-0.387741
F	-0.976140	-1.597517	-0.699897
F	0.886222	-0.591797	-1.549778
F	0.995901	-1.675733	0.454733

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	1.041231
O2	H6	0.964644
O2	H3	0.989871
O4	H5	0.963413
O4	H7	0.963749
O8	B16	1.501023
O8	H9	1.036517
O10	H11	0.989916
O10	H12	0.964356
O13	H15	0.963743
O13	H14	0.963345
B16	F19	1.393528
B16	F18	1.390298
B16	F17	1.391298

Solvation input


CPCM Dielectric	-0.06310300Eh
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	-705.43664034	Eh
Nuclear Repulsion	541.88145184	Eh
Electronic Energy	-1247.31809218	Eh
One Electron Energy	-2058.64582713	Eh
Two Electron Energy	811.32773494	Eh
Potential Energy	-1406.55018619	Eh
Kinetic Energy	701.11354585	Eh
Virial Ratio	2.00616604

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.20518	1.81654	-0.38864
y	11.25938	-9.75847	1.50091
z	4.38883	-3.58814	0.80068
μ [Debye]			4.43532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.43664034	Eh
Dispersion correction	-0.00630764	Eh
Final Single Point Energy	-705.38237923	Eh
CPCM Dielectric	-0.063103	Eh
Nuclear Repulsion	541.88145184	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