/6H2O/6Agua-BF3/water CONF114

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF114_orca
B	0.805001	0.489630	0.207615
F	-0.261377	0.686960	1.081359
F	0.871971	1.531313	-0.719776
F	1.996446	0.399941	0.914444
O	0.634927	-0.778415	-0.572543
H	0.486649	-1.627333	-0.001393
H	-0.117115	-0.753434	-1.302460
H	-2.500334	1.801598	-1.213397
H	-0.714184	2.927810	-1.372959
H	2.080303	-2.275648	3.383812
O	-1.180883	-0.701328	-2.277590
H	-1.569423	-1.584469	-2.301294
O	0.304867	-2.835027	0.836639
H	-0.496805	-2.691400	1.353930
H	-1.868696	-0.126372	-1.856822
H	1.046406	-2.770903	1.487702
O	-1.595583	3.274190	-1.550762
H	-1.767390	3.863808	-0.806710
O	-2.908226	0.923009	-1.039259
H	-2.677695	0.742048	-0.119082
O	2.379190	-2.388597	2.475326
H	2.533122	-1.489574	2.165145

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	1.388234
B1	F3	1.396296
B1	O5	1.498503
B1	F2	1.392670
O5	H7	1.048318
O5	H6	1.033857
H8	O19	0.984184
H9	O17	0.963565
H10	O21	0.963036
O11	H15	0.990306
O11	H12	0.965123
O13	H16	0.988876
O13	H14	0.964830
O17	H18	0.964770
O19	H20	0.965721
O21	H22	0.963405

Solvation input


CPCM Dielectric	-0.07165379Eh
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	-781.72625392	Eh
Nuclear Repulsion	661.66725970	Eh
Electronic Energy	-1443.39351362	Eh
One Electron Energy	-2402.27441452	Eh
Two Electron Energy	958.88090090	Eh
Potential Energy	-1558.64530871	Eh
Kinetic Energy	776.91905479	Eh
Virial Ratio	2.00618752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.93618	7.52117	-1.41501
y	-7.05568	5.88645	-1.16923
z	-1.55619	3.70197	2.14578
μ [Debye]			7.17747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72625392	Eh
Dispersion correction	-0.00787536	Eh
Final Single Point Energy	-781.66324318	Eh
CPCM Dielectric	-0.07165379	Eh
Nuclear Repulsion	661.6672597	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF114_orca
B	0.806275	0.493814	0.196011
F	-0.272163	0.693126	1.052799
F	0.887728	1.532753	-0.731773
F	1.987868	0.406991	0.923643
O	0.636717	-0.778480	-0.577488
H	0.485404	-1.624494	-0.000246
H	-0.115020	-0.751904	-1.306432
H	-2.498184	1.793767	-1.218437
H	-0.709732	2.929616	-1.364906
H	2.068034	-2.278796	3.383761
O	-1.186238	-0.709337	-2.278101
H	-1.584064	-1.587683	-2.298809
O	0.308480	-2.835333	0.837948
H	-0.497567	-2.695938	1.348388
H	-1.871132	-0.120695	-1.864990
H	1.043982	-2.760787	1.495164
O	-1.594217	3.271507	-1.538209
H	-1.767533	3.857806	-0.794202
O	-2.904782	0.917992	-1.033955
H	-2.674837	0.745372	-0.114460
O	2.383926	-2.390514	2.480711
H	2.548222	-1.491006	2.175525

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	1.390377
B1	F3	1.395282
B1	O5	1.498594
B1	F2	1.391704
O5	H7	1.047461
O5	H6	1.035299
H8	O19	0.983025
H9	O17	0.963969
H10	O21	0.963207
O11	H15	0.993096
O11	H12	0.964462
O13	H16	0.989168
O13	H14	0.964205
O17	H18	0.962980
O19	H20	0.963402
O21	H22	0.963974

Solvation input


CPCM Dielectric	-0.07131569Eh
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	-781.72642828	Eh
Nuclear Repulsion	661.65007236	Eh
Electronic Energy	-1443.37650065	Eh
One Electron Energy	-2402.24943393	Eh
Two Electron Energy	958.87293328	Eh
Potential Energy	-1558.64513727	Eh
Kinetic Energy	776.91870898	Eh
Virial Ratio	2.00618819

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.94454	7.51301	-1.43152
y	-7.07505	5.93032	-1.14473
z	-1.47828	3.62430	2.14602
μ [Debye]			7.17358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72642828	Eh
Dispersion correction	-0.00787338	Eh
Final Single Point Energy	-781.66343272	Eh
CPCM Dielectric	-0.07131569	Eh
Nuclear Repulsion	661.65007236	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF114_orca
B	0.804350	0.503809	0.171071
F	-0.296846	0.715090	0.995310
F	0.919618	1.535132	-0.759817
F	1.967583	0.418561	0.935540
O	0.640235	-0.776755	-0.591637
H	0.490871	-1.619278	-0.005603
H	-0.114642	-0.754514	-1.315187
H	-2.490278	1.787305	-1.215278
H	-0.699487	2.928876	-1.345881
H	2.042460	-2.285115	3.388000
O	-1.200223	-0.717213	-2.278885
H	-1.599866	-1.593720	-2.302630
O	0.313963	-2.828449	0.839442
H	-0.494269	-2.695074	1.347041
H	-1.881789	-0.128523	-1.854101
H	1.047289	-2.749028	1.498935
O	-1.585854	3.268119	-1.516024
H	-1.765782	3.844150	-0.767583
O	-2.899418	0.914659	-1.031489
H	-2.676302	0.740784	-0.112853
O	2.387139	-2.395350	2.494525
H	2.572414	-1.495750	2.199095

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	1.394558
B1	F3	1.394083
B1	O5	1.499500
B1	F2	1.391633
O5	H7	1.045877
O5	H6	1.037107
H8	O19	0.981165
H9	O17	0.964200
H10	O21	0.963978
O11	H15	0.995756
O11	H12	0.963609
O13	H16	0.989447
O13	H14	0.963683
O17	H18	0.961431
O19	H20	0.961200
O21	H22	0.964824

Solvation input


CPCM Dielectric	-0.07126734Eh
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	-781.72639980	Eh
Nuclear Repulsion	661.69980371	Eh
Electronic Energy	-1443.42620350	Eh
One Electron Energy	-2402.37003011	Eh
Two Electron Energy	958.94382660	Eh
Potential Energy	-1558.63915649	Eh
Kinetic Energy	776.91275670	Eh
Virial Ratio	2.00619586

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.92460	7.48696	-1.43764
y	-7.17485	6.00834	-1.16651
z	-1.26876	3.46334	2.19457
μ [Debye]			7.29797

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.7263998	Eh
Dispersion correction	-0.00787381	Eh
Final Single Point Energy	-781.66342799	Eh
CPCM Dielectric	-0.07126734	Eh
Nuclear Repulsion	661.69980371	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF114_orca
B	0.801537	0.515816	0.151957
F	-0.314764	0.746688	0.951754
F	0.948313	1.539345	-0.783263
F	1.949833	0.424098	0.940638
O	0.641832	-0.771246	-0.603079
H	0.497022	-1.610634	-0.010934
H	-0.117445	-0.756723	-1.320735
H	-2.484241	1.780425	-1.210609
H	-0.687477	2.924592	-1.330919
H	2.020985	-2.292114	3.393851
O	-1.213405	-0.726183	-2.279450
H	-1.617290	-1.600931	-2.297528
O	0.322047	-2.817168	0.837221
H	-0.487486	-2.689658	1.344443
H	-1.891286	-0.130821	-1.855381
H	1.054753	-2.740369	1.497334
O	-1.575310	3.261919	-1.496604
H	-1.759741	3.827391	-0.740746
O	-2.899143	0.909139	-1.032760
H	-2.682776	0.729696	-0.113345
O	2.387063	-2.402217	2.508691
H	2.588146	-1.503414	2.221516

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	1.396071
B1	F3	1.394199
B1	O5	1.500704
B1	F2	1.392518
O5	H7	1.044865
O5	H6	1.037390
H8	O19	0.981281
H9	O17	0.964100
H10	O21	0.964180
O11	H15	0.996902
O11	H12	0.963657
O13	H16	0.989194
O13	H14	0.963782
O17	H18	0.961818
O19	H20	0.961425
O21	H22	0.964754

Solvation input


CPCM Dielectric	-0.07131215Eh
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	-781.72635211	Eh
Nuclear Repulsion	661.71098352	Eh
Electronic Energy	-1443.43733563	Eh
One Electron Energy	-2402.41040109	Eh
Two Electron Energy	958.97306547	Eh
Potential Energy	-1558.63031728	Eh
Kinetic Energy	776.90396517	Eh
Virial Ratio	2.00620719

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.91154	7.46844	-1.44310
y	-7.29352	6.09557	-1.19795
z	-1.09186	3.33721	2.24534
μ [Debye]			7.43631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72635211	Eh
Dispersion correction	-0.00787488	Eh
Final Single Point Energy	-781.66341114	Eh
CPCM Dielectric	-0.07131215	Eh
Nuclear Repulsion	661.71098352	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF114_orca
B	0.799730	0.526161	0.146012
F	-0.313378	0.770140	0.944952
F	0.953551	1.547171	-0.790395
F	1.945674	0.425986	0.932641
O	0.637912	-0.761980	-0.607976
H	0.501692	-1.602090	-0.015646
H	-0.125393	-0.754375	-1.320865
H	-2.482507	1.776986	-1.209862
H	-0.677144	2.916466	-1.324983
H	2.014109	-2.299031	3.400700
O	-1.222819	-0.731335	-2.280132
H	-1.623573	-1.607906	-2.292333
O	0.329461	-2.807088	0.831805
H	-0.481268	-2.684210	1.338818
H	-1.900755	-0.137235	-1.856114
H	1.061163	-2.736508	1.493337
O	-1.565010	3.255033	-1.487161
H	-1.748663	3.814731	-0.725777
O	-2.904696	0.906578	-1.039308
H	-2.690535	0.719503	-0.119619
O	2.383994	-2.408840	2.518338
H	2.589613	-1.510624	2.235675

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	1.393559
B1	F3	1.393908
B1	O5	1.501329
B1	F2	1.391704
O5	H7	1.044463
O5	H6	1.036916
H8	O19	0.982315
H9	O17	0.963969
H10	O21	0.963035
O11	H15	0.996164
O11	H12	0.963914
O13	H16	0.988936
O13	H14	0.964076
O17	H18	0.962650
O19	H20	0.962647
O21	H22	0.963831

Solvation input


CPCM Dielectric	-0.07154160Eh
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	-781.72644284	Eh
Nuclear Repulsion	661.79307783	Eh
Electronic Energy	-1443.51952067	Eh
One Electron Energy	-2402.57153649	Eh
Two Electron Energy	959.05201582	Eh
Potential Energy	-1558.63825922	Eh
Kinetic Energy	776.91181638	Eh
Virial Ratio	2.00619713

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.90753	7.47398	-1.43355
y	-7.40100	6.16014	-1.24085
z	-1.02320	3.30403	2.28083
μ [Debye]			7.53890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72644284	Eh
Dispersion correction	-0.00787478	Eh
Final Single Point Energy	-781.66349993	Eh
CPCM Dielectric	-0.0715416	Eh
Nuclear Repulsion	661.79307783	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF114_orca
B	0.799032	0.567328	0.123759
F	-0.311570	0.858969	0.909523
F	0.985210	1.575795	-0.822010
F	1.931681	0.436179	0.915215
O	0.621029	-0.725292	-0.622958
H	0.508740	-1.565417	-0.026181
H	-0.152081	-0.738212	-1.323170
H	-2.475979	1.763651	-1.205847
H	-0.642779	2.883904	-1.308177
H	1.975600	-2.327347	3.421948
O	-1.258183	-0.756013	-2.282046
H	-1.650667	-1.637509	-2.263812
O	0.358610	-2.774275	0.808985
H	-0.457986	-2.675079	1.313606
H	-1.935043	-0.158016	-1.864790
H	1.084451	-2.720060	1.478383
O	-1.531240	3.229974	-1.451767
H	-1.706100	3.765829	-0.668704
O	-2.925917	0.898853	-1.061981
H	-2.724671	0.685158	-0.142097
O	2.376049	-2.434230	2.552581
H	2.612945	-1.537052	2.291853

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	1.387983
B1	F3	1.395044
B1	O5	1.503375
B1	F2	1.391372
O5	H7	1.043150
O5	H6	1.036611
H8	O19	0.985402
H9	O17	0.964233
H10	O21	0.963111
O11	H15	0.994908
O11	H12	0.965097
O13	H16	0.988877
O13	H14	0.965045
O17	H18	0.964834
O19	H20	0.965584
O21	H22	0.963861

Solvation input


CPCM Dielectric	-0.07241215Eh
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	-781.72640262	Eh
Nuclear Repulsion	661.49616996	Eh
Electronic Energy	-1443.22257259	Eh
One Electron Energy	-2401.98054882	Eh
Two Electron Energy	958.75797623	Eh
Potential Energy	-1558.62796848	Eh
Kinetic Energy	776.90156586	Eh
Virial Ratio	2.00621036

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.92855	7.52358	-1.40497
y	-7.80780	6.41501	-1.39279
z	-0.76214	3.17210	2.40995
μ [Debye]			7.92523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72640262	Eh
Dispersion correction	-0.00786669	Eh
Final Single Point Energy	-781.66348813	Eh
CPCM Dielectric	-0.07241215	Eh
Nuclear Repulsion	661.49616996	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF114_orca
B	0.802918	0.560763	0.134975
F	-0.299797	0.836626	0.935125
F	0.969808	1.574198	-0.808485
F	1.944830	0.433892	0.912995
O	0.619033	-0.726534	-0.617195
H	0.506353	-1.569915	-0.025115
H	-0.150959	-0.734368	-1.320771
H	-2.481860	1.766797	-1.210782
H	-0.651610	2.883331	-1.320386
H	1.983987	-2.326067	3.418886
O	-1.251357	-0.752887	-2.281908
H	-1.642039	-1.634686	-2.261674
O	0.355167	-2.779510	0.809263
H	-0.460733	-2.677030	1.313165
H	-1.930379	-0.154646	-1.868956
H	1.080833	-2.722527	1.478743
O	-1.539363	3.232586	-1.461507
H	-1.706187	3.773776	-0.681935
O	-2.927192	0.902364	-1.060867
H	-2.724291	0.695599	-0.141212
O	2.375665	-2.431178	2.545720
H	2.608305	-1.533423	2.284210

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	1.387579
B1	F3	1.394640
B1	O5	1.502234
B1	F2	1.390079
O5	H7	1.043057
O5	H6	1.036604
H8	O19	0.983890
H9	O17	0.964365
H10	O21	0.962745
O11	H15	0.994732
O11	H12	0.964682
O13	H16	0.988960
O13	H14	0.964423
O17	H18	0.963561
O19	H20	0.964202
O21	H22	0.963573

Solvation input


CPCM Dielectric	-0.07221353Eh
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	-781.72645921	Eh
Nuclear Repulsion	661.46576015	Eh
Electronic Energy	-1443.19221936	Eh
One Electron Energy	-2401.91111131	Eh
Two Electron Energy	958.71889195	Eh
Potential Energy	-1558.64695212	Eh
Kinetic Energy	776.92049291	Eh
Virial Ratio	2.00618592

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.94884	7.55053	-1.39831
y	-7.73320	6.36351	-1.36968
z	-0.86957	3.24708	2.37752
μ [Debye]			7.82770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72645921	Eh
Dispersion correction	-0.00786337	Eh
Final Single Point Energy	-781.66359423	Eh
CPCM Dielectric	-0.07221353	Eh
Nuclear Repulsion	661.46576015	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF114_orca
B	0.807947	0.567457	0.137510
F	-0.289023	0.843251	0.945418
F	0.971784	1.582967	-0.805876
F	1.953676	0.435285	0.908878
O	0.612318	-0.716467	-0.616456
H	0.505196	-1.562727	-0.026796
H	-0.156887	-0.724247	-1.320113
H	-2.485978	1.766141	-1.215217
H	-0.651718	2.871491	-1.331329
H	1.977536	-2.336040	3.421599
O	-1.256804	-0.757387	-2.281525
H	-1.641726	-1.641185	-2.249481
O	0.361705	-2.775633	0.802351
H	-0.456676	-2.679575	1.303120
H	-1.938152	-0.158896	-1.873200
H	1.083914	-2.717046	1.475730
O	-1.538310	3.229129	-1.460750
H	-1.692665	3.763869	-0.674360
O	-2.936363	0.904859	-1.066932
H	-2.738625	0.696872	-0.147207
O	2.374186	-2.436677	2.549748
H	2.615784	-1.538400	2.297222

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	1.387506
B1	F3	1.395736
B1	O5	1.501731
B1	F2	1.390007
O5	H7	1.042531
O5	H6	1.036981
H8	O19	0.983179
H9	O17	0.964728
H10	O21	0.963111
O11	H15	0.994563
O11	H12	0.964516
O13	H16	0.989170
O13	H14	0.964232
O17	H18	0.963422
O19	H20	0.963459
O21	H22	0.963867

Solvation input


CPCM Dielectric	-0.07245412Eh
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	-781.72636458	Eh
Nuclear Repulsion	661.01121338	Eh
Electronic Energy	-1442.73757796	Eh
One Electron Energy	-2400.99924199	Eh
Two Electron Energy	958.26166403	Eh
Potential Energy	-1558.64950248	Eh
Kinetic Energy	776.92313790	Eh
Virial Ratio	2.00618237

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.99290	7.60204	-1.39086
y	-7.79701	6.39280	-1.40421
z	-0.88709	3.27238	2.38529
μ [Debye]			7.87380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72636458	Eh
Dispersion correction	-0.00785279	Eh
Final Single Point Energy	-781.66363571	Eh
CPCM Dielectric	-0.07245412	Eh
Nuclear Repulsion	661.01121338	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF114_orca
B	0.811858	0.572964	0.138659
F	-0.282502	0.847786	0.951498
F	0.975482	1.591335	-0.803337
F	1.960624	0.438157	0.907329
O	0.608575	-0.708475	-0.615790
H	0.504996	-1.556792	-0.027530
H	-0.160067	-0.716079	-1.319602
H	-2.492073	1.766381	-1.219609
H	-0.652409	2.859623	-1.342531
H	1.973410	-2.346970	3.424312
O	-1.261404	-0.759495	-2.279677
H	-1.642712	-1.644104	-2.238704
O	0.368026	-2.773347	0.796442
H	-0.452200	-2.683692	1.294953
H	-1.944410	-0.159915	-1.875669
H	1.087915	-2.712782	1.472459
O	-1.536945	3.225475	-1.462030
H	-1.680386	3.754379	-0.670224
O	-2.945587	0.907508	-1.071459
H	-2.754976	0.700437	-0.150688
O	2.373631	-2.442111	2.553404
H	2.622265	-1.543348	2.310164

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	1.388773
B1	F3	1.396857
B1	O5	1.500867
B1	F2	1.390632
O5	H7	1.042219
O5	H6	1.037507
H8	O19	0.982490
H9	O17	0.964641
H10	O21	0.963177
O11	H15	0.994593
O11	H12	0.964162
O13	H16	0.989397
O13	H14	0.964013
O17	H18	0.962949
O19	H20	0.962824
O21	H22	0.963722

Solvation input


CPCM Dielectric	-0.07262365Eh
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	-781.72623691	Eh
Nuclear Repulsion	660.53416189	Eh
Electronic Energy	-1442.26039880	Eh
One Electron Energy	-2400.04464459	Eh
Two Electron Energy	957.78424579	Eh
Potential Energy	-1558.64705379	Eh
Kinetic Energy	776.92081688	Eh
Virial Ratio	2.00618521

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.03037	7.64055	-1.38982
y	-7.85360	6.41782	-1.43578
z	-0.89952	3.28890	2.38938
μ [Debye]			7.91727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72623691	Eh
Dispersion correction	-0.00784207	Eh
Final Single Point Energy	-781.66365336	Eh
CPCM Dielectric	-0.07262365	Eh
Nuclear Repulsion	660.53416189	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF114_orca
B	0.811858	0.572964	0.138659
F	-0.282502	0.847786	0.951498
F	0.975482	1.591335	-0.803337
F	1.960624	0.438157	0.907329
O	0.608575	-0.708475	-0.615790
H	0.504996	-1.556792	-0.027530
H	-0.160067	-0.716079	-1.319602
H	-2.492073	1.766381	-1.219609
H	-0.652409	2.859623	-1.342531
H	1.973410	-2.346970	3.424312
O	-1.261404	-0.759495	-2.279677
H	-1.642712	-1.644104	-2.238704
O	0.368026	-2.773347	0.796442
H	-0.452200	-2.683692	1.294953
H	-1.944410	-0.159915	-1.875669
H	1.087915	-2.712782	1.472459
O	-1.536945	3.225475	-1.462030
H	-1.680386	3.754379	-0.670224
O	-2.945587	0.907508	-1.071459
H	-2.754976	0.700437	-0.150688
O	2.373631	-2.442111	2.553404
H	2.622265	-1.543348	2.310164

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	1.388773
B1	F3	1.396857
B1	O5	1.500867
B1	F2	1.390632
O5	H7	1.042219
O5	H6	1.037507
H8	O19	0.982490
H9	O17	0.964641
H10	O21	0.963177
O11	H15	0.994593
O11	H12	0.964162
O13	H16	0.989397
O13	H14	0.964013
O17	H18	0.962949
O19	H20	0.962824
O21	H22	0.963722

Solvation input


CPCM Dielectric	-0.07262481Eh
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	-781.72624648	Eh
Nuclear Repulsion	660.53416189	Eh
Electronic Energy	-1442.26040837	Eh
One Electron Energy	-2400.04524473	Eh
Two Electron Energy	957.78483636	Eh
Potential Energy	-1558.64757086	Eh
Kinetic Energy	776.92132438	Eh
Virial Ratio	2.00618457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.03037	7.64057	-1.38980
y	-7.85360	6.41784	-1.43576
z	-0.89952	3.28905	2.38953
μ [Debye]			7.91753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72624648	Eh
Dispersion correction	-0.00784207	Eh
Final Single Point Energy	-781.66366292	Eh
CPCM Dielectric	-0.07262481	Eh
Nuclear Repulsion	660.53416189	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/water CONF114_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498123
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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