/7H2O/7H2O-BF3/water CONF15

Title:	/7H2O/7H2O-BF3/water CONF15_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496375
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/water CONF15_orca
O	0.356341	2.015005	0.539718
H	0.906463	1.631221	1.332721
H	0.923175	1.819443	-0.301793
H	1.101613	0.282555	2.729547
O	3.106069	-0.378418	0.443500
H	2.816140	0.209825	-0.277461
O	-1.636323	0.405820	0.410506
H	-0.469181	1.425490	0.481817
H	2.583177	-1.179977	0.319874
H	-2.400634	0.757645	0.883454
O	1.720178	0.920142	2.351701
H	2.294944	0.385892	1.746915
O	-2.131439	0.351612	-2.345129
H	-2.613111	-0.467321	-2.501242
H	-2.026934	0.394766	-1.377022
O	1.816345	1.394621	-1.423102
H	2.180125	2.134287	-1.923819
H	1.302448	0.831845	-2.069435
O	0.441898	-0.174809	-3.018132
H	-0.506246	0.016347	-2.814337
H	0.600928	-1.036959	-2.613643
B	-1.287543	-0.957614	0.841217
F	-0.183146	-1.359418	0.082143
F	-0.944713	-0.992385	2.205109
F	-2.364234	-1.822100	0.629213

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.016055
O1	H3	1.033289
O1	H2	1.038642
H4	O11	0.965354
O5	H9	0.964985
O5	H6	0.974614
O7	H10	0.965211
O7	B22	1.471772
O11	H12	0.990730
O13	H15	0.974687
O13	H14	0.962824
O16	H18	0.999276
O16	H17	0.964448
O19	H21	0.965507
O19	H20	0.988458
B22	F25	1.396977
B22	F24	1.406749
B22	F23	1.399047

Solvation input


CPCM Dielectric	-0.07172704Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02576795	Eh
Nuclear Repulsion	812.41530350	Eh
Electronic Energy	-1670.44107145	Eh
One Electron Energy	-2807.47239843	Eh
Two Electron Energy	1137.03132697	Eh
Potential Energy	-1710.70950737	Eh
Kinetic Energy	852.68373942	Eh
Virial Ratio	2.00626496

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.28035	-10.63648	0.64387
y	11.91052	-10.38406	1.52646
z	-9.84383	8.57286	-1.27097
μ [Debye]			5.30744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02576795	Eh
Dispersion correction	-0.01036853	Eh
Final Single Point Energy	-857.94967738	Eh
CPCM Dielectric	-0.07172704	Eh
Nuclear Repulsion	812.4153035	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF15_orca
O	0.357564	2.020639	0.541508
H	0.908920	1.636210	1.333951
H	0.920472	1.820093	-0.301370
H	1.103727	0.281248	2.733543
O	3.108732	-0.378717	0.441265
H	2.814019	0.210812	-0.274605
O	-1.634925	0.408859	0.413528
H	-0.470746	1.431766	0.485837
H	2.584558	-1.177288	0.317229
H	-2.401328	0.757728	0.884154
O	1.720892	0.917997	2.352404
H	2.292302	0.383034	1.745141
O	-2.130505	0.348807	-2.347964
H	-2.609552	-0.473469	-2.492561
H	-2.027466	0.404489	-1.379242
O	1.814340	1.391313	-1.422116
H	2.177158	2.129696	-1.924440
H	1.301126	0.825717	-2.067084
O	0.439978	-0.174990	-3.017394
H	-0.506323	0.010638	-2.808275
H	0.603087	-1.039332	-2.624174
B	-1.287464	-0.956292	0.839339
F	-0.180751	-1.351610	0.080860
F	-0.950289	-0.996500	2.204074
F	-2.361194	-1.823327	0.618731

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.017825
O1	H3	1.033212
O1	H2	1.039108
H4	O11	0.965199
O5	H9	0.963254
O5	H6	0.973072
O7	H10	0.964662
O7	B22	1.471625
O11	H12	0.990688
O13	H15	0.975777
O13	H14	0.962565
O16	H18	0.999636
O16	H17	0.963938
O19	H21	0.963490
O19	H20	0.986749
B22	F25	1.397610
B22	F24	1.406345
B22	F23	1.398707

Solvation input


CPCM Dielectric	-0.07176117Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02567703	Eh
Nuclear Repulsion	812.46019122	Eh
Electronic Energy	-1670.48586826	Eh
One Electron Energy	-2807.55256100	Eh
Two Electron Energy	1137.06669274	Eh
Potential Energy	-1710.71496565	Eh
Kinetic Energy	852.68928861	Eh
Virial Ratio	2.00625830

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.27553	-10.64255	0.63298
y	11.90093	-10.37537	1.52557
z	-9.80795	8.55100	-1.25695
μ [Debye]			5.27564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02567703	Eh
Dispersion correction	-0.01036906	Eh
Final Single Point Energy	-857.94966108	Eh
CPCM Dielectric	-0.07176117	Eh
Nuclear Repulsion	812.46019122	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF15_orca
O	0.358277	2.026956	0.545319
H	0.906872	1.639693	1.338188
H	0.921880	1.824978	-0.296574
H	1.107663	0.279215	2.736504
O	3.109681	-0.378557	0.439712
H	2.812692	0.211201	-0.274033
O	-1.632800	0.413879	0.417597
H	-0.471249	1.437646	0.486002
H	2.584964	-1.175668	0.314569
H	-2.401256	0.759942	0.886422
O	1.722152	0.917757	2.354431
H	2.295257	0.385049	1.747080
O	-2.129936	0.345117	-2.349244
H	-2.605349	-0.481184	-2.482918
H	-2.027693	0.410933	-1.380771
O	1.810298	1.386268	-1.420336
H	2.173966	2.122296	-1.924988
H	1.294351	0.819985	-2.063267
O	0.439309	-0.176014	-3.017774
H	-0.506137	0.006408	-2.805602
H	0.604386	-1.045126	-2.638203
B	-1.286909	-0.954042	0.835863
F	-0.178198	-1.344406	0.078133
F	-0.957234	-1.002873	2.201760
F	-2.358668	-1.821932	0.604502

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.019273
O1	H3	1.033067
O1	H2	1.039024
H4	O11	0.965045
O5	H9	0.962484
O5	H6	0.972342
O7	H10	0.964407
O7	B22	1.471664
O11	H12	0.990506
O13	H15	0.976076
O13	H14	0.962632
O16	H18	1.000119
O16	H17	0.963673
O19	H21	0.962642
O19	H20	0.985983
B22	F25	1.398366
B22	F24	1.405968
B22	F23	1.398492

Solvation input


CPCM Dielectric	-0.07167511Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02561888	Eh
Nuclear Repulsion	812.50664703	Eh
Electronic Energy	-1670.53226592	Eh
One Electron Energy	-2807.65536561	Eh
Two Electron Energy	1137.12309970	Eh
Potential Energy	-1710.71747791	Eh
Kinetic Energy	852.69185902	Eh
Virial Ratio	2.00625520

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.27794	-10.64888	0.62906
y	11.88735	-10.36468	1.52267
z	-9.76123	8.51206	-1.24917
μ [Debye]			5.25522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02561888	Eh
Dispersion correction	-0.01036852	Eh
Final Single Point Energy	-857.94968172	Eh
CPCM Dielectric	-0.07167511	Eh
Nuclear Repulsion	812.50664703	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF15_orca
O	0.359440	2.035452	0.552552
H	0.912450	1.648367	1.341443
H	0.914070	1.824868	-0.292733
H	1.110333	0.280921	2.742714
O	3.110939	-0.377476	0.437132
H	2.809354	0.212795	-0.274473
O	-1.628297	0.423068	0.423698
H	-0.472573	1.446274	0.501497
H	2.585589	-1.174291	0.312020
H	-2.400849	0.764536	0.889194
O	1.724670	0.918206	2.358652
H	2.295082	0.384971	1.750208
O	-2.131077	0.339049	-2.349883
H	-2.599083	-0.494435	-2.467037
H	-2.027483	0.418906	-1.383068
O	1.803165	1.378992	-1.416907
H	2.168872	2.111814	-1.924555
H	1.292363	0.806444	-2.059917
O	0.438001	-0.175239	-3.020224
H	-0.507644	0.001249	-2.804223
H	0.606039	-1.055232	-2.666528
B	-1.284542	-0.949352	0.829795
F	-0.170296	-1.331837	0.076458
F	-0.969129	-1.012939	2.198157
F	-2.353105	-1.817583	0.578450

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.020776
O1	H3	1.032699
O1	H2	1.038270
H4	O11	0.964907
O5	H9	0.962580
O5	H6	0.972499
O7	H10	0.964429
O7	B22	1.471944
O11	H12	0.989906
O13	H15	0.975623
O13	H14	0.963042
O16	H18	1.001095
O16	H17	0.963575
O19	H21	0.963185
O19	H20	0.985925
B22	F25	1.399581
B22	F24	1.405682
B22	F23	1.398340

Solvation input


CPCM Dielectric	-0.07155419Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02553008	Eh
Nuclear Repulsion	812.61672968	Eh
Electronic Energy	-1670.64225976	Eh
One Electron Energy	-2807.90013638	Eh
Two Electron Energy	1137.25787662	Eh
Potential Energy	-1710.71432517	Eh
Kinetic Energy	852.68879509	Eh
Virial Ratio	2.00625871

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26864	-10.65112	0.61752
y	11.84705	-10.34385	1.50320
z	-9.68694	8.44585	-1.24109
μ [Debye]			5.19749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02553008	Eh
Dispersion correction	-0.01036846	Eh
Final Single Point Energy	-857.94968601	Eh
CPCM Dielectric	-0.07155419	Eh
Nuclear Repulsion	812.61672968	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/water CONF15_orca
O	0.359440	2.035452	0.552552
H	0.912450	1.648367	1.341443
H	0.914070	1.824868	-0.292733
H	1.110333	0.280921	2.742714
O	3.110939	-0.377476	0.437132
H	2.809354	0.212795	-0.274473
O	-1.628297	0.423068	0.423698
H	-0.472573	1.446274	0.501497
H	2.585589	-1.174291	0.312020
H	-2.400849	0.764536	0.889194
O	1.724670	0.918206	2.358652
H	2.295082	0.384971	1.750208
O	-2.131077	0.339049	-2.349883
H	-2.599083	-0.494435	-2.467037
H	-2.027483	0.418906	-1.383068
O	1.803165	1.378992	-1.416907
H	2.168872	2.111814	-1.924555
H	1.292363	0.806444	-2.059917
O	0.438001	-0.175239	-3.020224
H	-0.507644	0.001249	-2.804223
H	0.606039	-1.055232	-2.666528
B	-1.284542	-0.949352	0.829795
F	-0.170296	-1.331837	0.076458
F	-0.969129	-1.012939	2.198157
F	-2.353105	-1.817583	0.578450

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.020776
O1	H3	1.032699
O1	H2	1.038270
H4	O11	0.964907
O5	H9	0.962580
O5	H6	0.972499
O7	H10	0.964429
O7	B22	1.471944
O11	H12	0.989906
O13	H15	0.975623
O13	H14	0.963042
O16	H18	1.001095
O16	H17	0.963575
O19	H21	0.963185
O19	H20	0.985925
B22	F25	1.399581
B22	F24	1.405682
B22	F23	1.398340

Solvation input


CPCM Dielectric	-0.07155438Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000
B	1.9200
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-858.02551399	Eh
Nuclear Repulsion	812.61672968	Eh
Electronic Energy	-1670.64224367	Eh
One Electron Energy	-2807.89919913	Eh
Two Electron Energy	1137.25695546	Eh
Potential Energy	-1710.71318214	Eh
Kinetic Energy	852.68766814	Eh
Virial Ratio	2.00626002

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.26864	-10.65135	0.61729
y	11.84705	-10.34381	1.50323
z	-9.68694	8.44592	-1.24102
μ [Debye]			5.19727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-858.02551399	Eh
Dispersion correction	-0.01036846	Eh
Final Single Point Energy	-857.94966993	Eh
CPCM Dielectric	-0.07155438	Eh
Nuclear Repulsion	812.61672968	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