/9H2O/9Agua-BF3/water CONF83

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF83_orca
B	0.221003	-2.005033	-0.820312
F	1.547758	-1.880488	-0.412062
F	-0.063879	-1.040714	-1.804194
F	-0.008384	-3.270319	-1.333334
O	-0.657270	-1.801412	0.367091
H	-1.634759	-1.528719	0.154365
H	-0.302864	-1.178348	1.150629
H	-2.387353	1.740164	0.541144
H	0.386838	2.210005	-2.491850
H	2.235284	1.246597	-1.228948
O	0.075125	-0.377958	2.243229
H	-0.548695	0.380548	2.264077
O	-3.016219	-1.085381	-0.107689
H	-3.295636	-1.446923	-0.955086
H	0.952551	0.034080	2.063851
H	-2.960209	-0.101481	-0.239808
O	0.473156	1.866313	-1.596439
H	0.130557	0.962388	-1.642513
O	-2.763207	1.547914	-0.344389
H	-2.022982	1.676005	-0.946092
O	3.044378	0.813733	-0.902292
H	2.893351	-0.121748	-1.072393
O	2.337196	1.006430	1.708882
H	3.098939	0.987875	2.296494
H	2.683843	0.889849	0.793744
O	0.666557	3.180699	1.060152
H	1.330895	2.548263	1.390106
H	0.545143	2.915126	0.135611
O	-1.478899	1.891444	2.031842
H	-1.857458	2.336283	2.797284
H	-0.720587	2.453094	1.733884

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	F2	1.393721
B1	F3	1.406802
B1	F4	1.384471
B1	O5	1.490889
O5	H7	1.061953
O5	H6	1.036870
H8	O19	0.981017
H9	O17	0.962983
H10	O21	0.974017
O11	H15	0.985813
O11	H12	0.982302
O13	H16	0.994310
O13	H14	0.962740
O17	H18	0.967769
O19	H20	0.962490
O21	H22	0.962740
O23	H24	0.962229
O23	H25	0.985511
O26	H28	0.969560
O26	H27	0.974777
O29	H31	0.989579
O29	H30	0.962855

Solvation input


CPCM Dielectric	-0.08432720Eh
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	-1010.60840822	Eh
Nuclear Repulsion	1089.21321805	Eh
Electronic Energy	-2099.82162627	Eh
One Electron Energy	-3570.31389749	Eh
Two Electron Energy	1470.49227123	Eh
Potential Energy	-2014.91503837	Eh
Kinetic Energy	1004.30663015	Eh
Virial Ratio	2.00627476

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.39493	3.12865	-0.26628
y	22.98652	-19.77397	3.21255
z	10.19352	-10.05941	0.13411
μ [Debye]			8.20074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60840822	Eh
Dispersion correction	-0.01349328	Eh
Final Single Point Energy	-1010.51364276	Eh
CPCM Dielectric	-0.0843272	Eh
Nuclear Repulsion	1089.21321805	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF83_orca
B	0.224855	-2.004040	-0.817346
F	1.550022	-1.879855	-0.406340
F	-0.057350	-1.040085	-1.800843
F	-0.003265	-3.268767	-1.336616
O	-0.656690	-1.801973	0.368613
H	-1.635193	-1.531466	0.155259
H	-0.303643	-1.179310	1.153316
H	-2.385193	1.738917	0.542991
H	0.389943	2.211183	-2.491423
H	2.237757	1.247825	-1.230958
O	0.074716	-0.376776	2.245254
H	-0.548349	0.382150	2.266612
O	-3.017740	-1.087131	-0.111766
H	-3.292101	-1.445137	-0.963064
H	0.951535	0.035692	2.064806
H	-2.962607	-0.102486	-0.240512
O	0.478958	1.863519	-1.597885
H	0.118971	0.967765	-1.642192
O	-2.767029	1.549507	-0.340975
H	-2.029952	1.683041	-0.946473
O	3.042804	0.809755	-0.900951
H	2.884514	-0.124635	-1.071478
O	2.337802	1.007563	1.707617
H	3.101369	0.983771	2.292602
H	2.681936	0.890036	0.791364
O	0.664204	3.177559	1.058254
H	1.333225	2.549223	1.387615
H	0.544625	2.911028	0.134405
O	-1.476964	1.890199	2.034599
H	-1.855845	2.337872	2.798097
H	-0.721143	2.453349	1.732387

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	F2	1.392988
B1	F3	1.405744
B1	F4	1.386079
B1	O5	1.491459
O5	H7	1.062125
O5	H6	1.037382
H8	O19	0.981362
H9	O17	0.962914
H10	O21	0.974120
O11	H15	0.985648
O11	H12	0.982158
O13	H16	0.994556
O13	H14	0.963406
O17	H18	0.966400
O19	H20	0.963193
O21	H22	0.962923
O23	H24	0.962189
O23	H25	0.985779
O26	H28	0.968935
O26	H27	0.975128
O29	H31	0.989816
O29	H30	0.962752

Solvation input


CPCM Dielectric	-0.08443755Eh
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	-1010.60846866	Eh
Nuclear Repulsion	1089.26140651	Eh
Electronic Energy	-2099.86987518	Eh
One Electron Energy	-3570.41667716	Eh
Two Electron Energy	1470.54680198	Eh
Potential Energy	-2014.91147320	Eh
Kinetic Energy	1004.30300453	Eh
Virial Ratio	2.00627845

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.44293	3.15654	-0.28639
y	22.99329	-19.75792	3.23537
z	10.16559	-10.04688	0.11872
μ [Debye]			8.26131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60846866	Eh
Dispersion correction	-0.01349283	Eh
Final Single Point Energy	-1010.51366417	Eh
CPCM Dielectric	-0.08443755	Eh
Nuclear Repulsion	1089.26140651	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF83_orca
B	0.230131	-2.002947	-0.813490
F	1.552809	-1.880818	-0.396612
F	-0.047696	-1.040163	-1.797611
F	0.002079	-3.267989	-1.336416
O	-0.656097	-1.801598	0.369692
H	-1.634296	-1.532330	0.153275
H	-0.305173	-1.178468	1.155022
H	-2.387401	1.739163	0.546292
H	0.394471	2.213588	-2.492835
H	2.231587	1.243162	-1.232235
O	0.073449	-0.375746	2.247556
H	-0.548351	0.384403	2.268834
O	-3.018644	-1.088474	-0.116703
H	-3.288916	-1.443907	-0.970860
H	0.950227	0.036236	2.066604
H	-2.963613	-0.103692	-0.244006
O	0.480191	1.866432	-1.598911
H	0.116589	0.973198	-1.642176
O	-2.772935	1.552237	-0.336890
H	-2.037860	1.690748	-0.944178
O	3.038019	0.807649	-0.901522
H	2.879268	-0.127359	-1.069151
O	2.338685	1.007108	1.704588
H	3.104183	0.980438	2.286935
H	2.680641	0.889153	0.787080
O	0.662751	3.174998	1.055579
H	1.331662	2.546430	1.385340
H	0.542761	2.906985	0.132464
O	-1.474754	1.890081	2.035607
H	-1.853207	2.338503	2.798854
H	-0.716380	2.451273	1.734828

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	F2	1.392185
B1	F3	1.404505
B1	F4	1.387729
B1	O5	1.491932
O5	H7	1.062159
O5	H6	1.037408
H8	O19	0.981625
H9	O17	0.962790
H10	O21	0.974359
O11	H15	0.985501
O11	H12	0.982301
O13	H16	0.994500
O13	H14	0.963828
O17	H18	0.965373
O19	H20	0.963493
O21	H22	0.963089
O23	H24	0.962199
O23	H25	0.986239
O26	H28	0.968695
O26	H27	0.975337
O29	H31	0.990220
O29	H30	0.962733

Solvation input


CPCM Dielectric	-0.08463514Eh
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	-1010.60855959	Eh
Nuclear Repulsion	1089.32034619	Eh
Electronic Energy	-2099.92890578	Eh
One Electron Energy	-3570.52228953	Eh
Two Electron Energy	1470.59338375	Eh
Potential Energy	-2014.91027007	Eh
Kinetic Energy	1004.30171048	Eh
Virial Ratio	2.00627984

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.48988	3.20192	-0.28796
y	22.99074	-19.75175	3.23899
z	10.12519	-10.02143	0.10377
μ [Debye]			8.26955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60855959	Eh
Dispersion correction	-0.01349451	Eh
Final Single Point Energy	-1010.51369001	Eh
CPCM Dielectric	-0.08463514	Eh
Nuclear Repulsion	1089.32034619	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF83_orca
B	0.247592	-1.999391	-0.799788
F	1.561851	-1.884522	-0.361310
F	-0.015467	-1.038913	-1.785487
F	0.020295	-3.265763	-1.330711
O	-0.653858	-1.800341	0.373844
H	-1.629570	-1.534594	0.146772
H	-0.309834	-1.175963	1.160986
H	-2.396163	1.739127	0.558938
H	0.406204	2.228214	-2.496495
H	2.218443	1.233278	-1.236444
O	0.070159	-0.374059	2.255538
H	-0.549021	0.389190	2.276322
O	-3.019032	-1.094459	-0.135721
H	-3.274074	-1.437259	-1.000653
H	0.946272	0.036370	2.070411
H	-2.970839	-0.108246	-0.249824
O	0.495060	1.877386	-1.604499
H	0.100566	0.997382	-1.640330
O	-2.792915	1.559514	-0.321414
H	-2.065486	1.712876	-0.934906
O	3.023153	0.794143	-0.903133
H	2.853460	-0.140361	-1.065396
O	2.341366	1.005069	1.694866
H	3.112906	0.969416	2.268971
H	2.675830	0.885115	0.773163
O	0.657731	3.163886	1.048686
H	1.331179	2.538839	1.377073
H	0.539844	2.895886	0.125086
O	-1.466925	1.886441	2.040493
H	-1.842000	2.340865	2.801960
H	-0.712535	2.449183	1.727899

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	F2	1.390228
B1	F3	1.401185
B1	F4	1.391848
B1	O5	1.493200
O5	H7	1.061976
O5	H6	1.036435
H8	O19	0.982188
H9	O17	0.962618
H10	O21	0.975446
O11	H15	0.985037
O11	H12	0.983039
O13	H16	0.993961
O13	H14	0.964710
O17	H18	0.965047
O19	H20	0.963870
O21	H22	0.963547
O23	H25	0.987822
O23	H24	0.962363
O26	H28	0.968895
O26	H27	0.975733
O29	H31	0.991715
O29	H30	0.962816

Solvation input


CPCM Dielectric	-0.08535844Eh
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	-1010.60881710	Eh
Nuclear Repulsion	1089.62868005	Eh
Electronic Energy	-2100.23749715	Eh
One Electron Energy	-3571.12447607	Eh
Two Electron Energy	1470.88697892	Eh
Potential Energy	-2014.90716879	Eh
Kinetic Energy	1004.29835168	Eh
Virial Ratio	2.00628346

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.67447	3.33993	-0.33454
y	23.01058	-19.71838	3.29221
z	9.95755	-9.92581	0.03174
μ [Debye]			8.41161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6088171	Eh
Dispersion correction	-0.01349988	Eh
Final Single Point Energy	-1010.51370754	Eh
CPCM Dielectric	-0.08535844	Eh
Nuclear Repulsion	1089.62868005	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF83_orca
B	0.246541	-2.000816	-0.799043
F	1.561070	-1.886462	-0.359763
F	-0.014848	-1.038802	-1.784637
F	0.019748	-3.266650	-1.328131
O	-0.654631	-1.800564	0.374248
H	-1.629452	-1.533886	0.147358
H	-0.309907	-1.177037	1.161610
H	-2.397401	1.739039	0.558899
H	0.406939	2.231506	-2.496299
H	2.219225	1.234030	-1.237968
O	0.069871	-0.374272	2.255187
H	-0.549614	0.388888	2.274869
O	-3.017957	-1.094104	-0.136619
H	-3.272683	-1.436775	-1.001001
H	0.946506	0.035143	2.069959
H	-2.970478	-0.108007	-0.249021
O	0.496293	1.880039	-1.604425
H	0.099882	1.000457	-1.640573
O	-2.793540	1.558574	-0.321101
H	-2.066810	1.710207	-0.935046
O	3.023332	0.793896	-0.904535
H	2.854596	-0.140605	-1.066625
O	2.340907	1.004476	1.695047
H	3.112272	0.970449	2.269305
H	2.674795	0.884066	0.773348
O	0.658211	3.164420	1.048345
H	1.331738	2.539624	1.376645
H	0.540566	2.897489	0.124046
O	-1.468227	1.886890	2.039281
H	-1.841794	2.340131	2.802177
H	-0.710957	2.446962	1.729366

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	F2	1.390694
B1	F3	1.401853
B1	F4	1.390577
B1	O5	1.492925
O5	H7	1.061866
O5	H6	1.035795
H8	O19	0.981781
H9	O17	0.962784
H10	O21	0.975440
O11	H15	0.985098
O11	H12	0.983139
O13	H16	0.993618
O13	H14	0.964088
O17	H18	0.965460
O19	H20	0.963357
O21	H22	0.963347
O23	H25	0.987678
O23	H24	0.962255
O26	H28	0.969237
O26	H27	0.975597
O29	H31	0.991557
O29	H30	0.962803

Solvation input


CPCM Dielectric	-0.08533385Eh
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	-1010.60882380	Eh
Nuclear Repulsion	1089.59896422	Eh
Electronic Energy	-2100.20778802	Eh
One Electron Energy	-3571.06783833	Eh
Two Electron Energy	1470.86005031	Eh
Potential Energy	-2014.91067141	Eh
Kinetic Energy	1004.30184760	Eh
Virial Ratio	2.00627996

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.66915	3.33517	-0.33399
y	23.01855	-19.72801	3.29054
z	9.94716	-9.91521	0.03195
μ [Debye]			8.40726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.6088238	Eh
Dispersion correction	-0.0134976	Eh
Final Single Point Energy	-1010.51375333	Eh
CPCM Dielectric	-0.08533385	Eh
Nuclear Repulsion	1089.59896422	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF83_orca
B	0.249638	-2.004850	-0.789929
F	1.561777	-1.893715	-0.339132
F	-0.000441	-1.038890	-1.776127
F	0.025912	-3.268764	-1.317463
O	-0.657604	-1.801295	0.377860
H	-1.628911	-1.533770	0.146587
H	-0.314146	-1.177935	1.165582
H	-2.402772	1.733794	0.565932
H	0.416364	2.248349	-2.497779
H	2.215736	1.230935	-1.245650
O	0.068903	-0.375229	2.257150
H	-0.550308	0.388698	2.276623
O	-3.016144	-1.096097	-0.148244
H	-3.260777	-1.433303	-1.016405
H	0.946608	0.030818	2.069285
H	-2.970876	-0.109791	-0.250254
O	0.505825	1.895337	-1.606144
H	0.092818	1.022334	-1.639879
O	-2.805255	1.556894	-0.311087
H	-2.087619	1.715226	-0.932797
O	3.018483	0.788188	-0.911682
H	2.849651	-0.146948	-1.067676
O	2.340938	1.002158	1.691651
H	3.114183	0.965480	2.263000
H	2.669358	0.881017	0.768108
O	0.659033	3.163330	1.043805
H	1.332198	2.539500	1.373843
H	0.542531	2.897284	0.118136
O	-1.466242	1.885609	2.039306
H	-1.835666	2.340397	2.803325
H	-0.708997	2.443549	1.724933

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	F2	1.391861
B1	F3	1.402927
B1	F4	1.387741
B1	O5	1.492734
O5	H7	1.061625
O5	H6	1.033680
H8	O19	0.981045
H9	O17	0.963137
H10	O21	0.975686
O11	H15	0.985157
O11	H12	0.983558
O13	H16	0.992600
O13	H14	0.962942
O17	H18	0.966358
O19	H20	0.962597
O21	H22	0.962973
O23	H25	0.987657
O23	H24	0.962129
O26	H27	0.975315
O26	H28	0.970163
O29	H31	0.991740
O29	H30	0.962825

Solvation input


CPCM Dielectric	-0.08576568Eh
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	-1010.60877018	Eh
Nuclear Repulsion	1089.46256033	Eh
Electronic Energy	-2100.07133051	Eh
One Electron Energy	-3570.80624617	Eh
Two Electron Energy	1470.73491566	Eh
Potential Energy	-2014.91769598	Eh
Kinetic Energy	1004.30892580	Eh
Virial Ratio	2.00627282

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.72690	3.36931	-0.35760
y	23.05614	-19.74761	3.30853
z	9.83333	-9.83457	-0.00124
μ [Debye]			8.45859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60877018	Eh
Dispersion correction	-0.01348798	Eh
Final Single Point Energy	-1010.51377553	Eh
CPCM Dielectric	-0.08576568	Eh
Nuclear Repulsion	1089.46256033	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF83_orca
B	0.256295	-2.008780	-0.777920
F	1.565023	-1.902186	-0.313333
F	0.019321	-1.039437	-1.764601
F	0.034050	-3.270319	-1.307760
O	-0.659710	-1.802530	0.382693
H	-1.627984	-1.534023	0.144651
H	-0.318114	-1.179763	1.171695
H	-2.408750	1.734075	0.572528
H	0.426291	2.269483	-2.498415
H	2.212459	1.227054	-1.253223
O	0.066825	-0.375348	2.261018
H	-0.551083	0.389959	2.277662
O	-3.016253	-1.100837	-0.162374
H	-3.246411	-1.428294	-1.038542
H	0.945463	0.027434	2.071082
H	-2.979215	-0.112520	-0.248422
O	0.518352	1.912240	-1.608548
H	0.083593	1.049168	-1.639722
O	-2.820462	1.554973	-0.299655
H	-2.112874	1.718471	-0.931229
O	3.012701	0.779723	-0.918510
H	2.840373	-0.155154	-1.071370
O	2.341247	0.997903	1.686262
H	3.116584	0.960857	2.254568
H	2.665646	0.876126	0.761524
O	0.658586	3.160274	1.038574
H	1.334436	2.538777	1.367158
H	0.544412	2.897785	0.111168
O	-1.464266	1.884965	2.038552
H	-1.827900	2.339045	2.805789
H	-0.704428	2.439192	1.723555

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	F2	1.392829
B1	F3	1.403325
B1	F4	1.386219
B1	O5	1.492859
O5	H7	1.061626
O5	H6	1.032625
H8	O19	0.980963
H9	O17	0.963307
H10	O21	0.975974
O11	H15	0.985045
O11	H12	0.983759
O13	H16	0.992747
O13	H14	0.963261
O17	H18	0.966892
O19	H20	0.962444
O21	H22	0.962839
O23	H25	0.987525
O23	H24	0.962025
O26	H27	0.975192
O26	H28	0.970576
O29	H31	0.991839
O29	H30	0.962845

Solvation input


CPCM Dielectric	-0.08627850Eh
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	-1010.60869396	Eh
Nuclear Repulsion	1089.18678538	Eh
Electronic Energy	-2099.79547934	Eh
One Electron Energy	-3570.28351607	Eh
Two Electron Energy	1470.48803673	Eh
Potential Energy	-2014.91884055	Eh
Kinetic Energy	1004.31014659	Eh
Virial Ratio	2.00627152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81326	3.43073	-0.38253
y	23.10950	-19.75897	3.35053
z	9.69507	-9.73518	-0.04011
μ [Debye]			8.57230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60869396	Eh
Dispersion correction	-0.01347254	Eh
Final Single Point Energy	-1010.51378771	Eh
CPCM Dielectric	-0.0862785	Eh
Nuclear Repulsion	1089.18678538	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF83_orca
B	0.257638	-2.010175	-0.773607
F	1.565691	-1.904215	-0.306770
F	0.022634	-1.040381	-1.760038
F	0.035087	-3.270787	-1.305798
O	-0.660644	-1.803820	0.385190
H	-1.629176	-1.535525	0.145140
H	-0.319524	-1.180250	1.174054
H	-2.410831	1.733434	0.574043
H	0.428156	2.277809	-2.496907
H	2.213219	1.226896	-1.254344
O	0.066462	-0.375746	2.262783
H	-0.550636	0.389950	2.278314
O	-3.017399	-1.102407	-0.165990
H	-3.242734	-1.427927	-1.044411
H	0.944985	0.026734	2.072221
H	-2.981030	-0.113704	-0.250480
O	0.519513	1.918214	-1.608036
H	0.083409	1.057637	-1.640676
O	-2.825107	1.553072	-0.297099
H	-2.119345	1.716594	-0.930865
O	3.012776	0.777608	-0.920886
H	2.838438	-0.156595	-1.075818
O	2.341535	0.995070	1.684484
H	3.116846	0.959966	2.252937
H	2.666743	0.873148	0.760417
O	0.659858	3.160401	1.038152
H	1.335489	2.538184	1.365579
H	0.546092	2.899499	0.110519
O	-1.462853	1.885212	2.037529
H	-1.824499	2.338268	2.806297
H	-0.706583	2.442149	1.718920

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	F2	1.392899
B1	F3	1.403130
B1	F4	1.386326
B1	O5	1.492861
O5	H7	1.061842
O5	H6	1.033277
H8	O19	0.981348
H9	O17	0.963196
H10	O21	0.975882
O11	H15	0.984940
O11	H12	0.983535
O13	H16	0.992973
O13	H14	0.963516
O17	H18	0.965321
O19	H20	0.962548
O21	H22	0.962877
O23	H25	0.987180
O23	H24	0.962018
O26	H27	0.975110
O26	H28	0.970317
O29	H31	0.991784
O29	H30	0.962835

Solvation input


CPCM Dielectric	-0.08643060Eh
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	-1010.60860738	Eh
Nuclear Repulsion	1089.00054152	Eh
Electronic Energy	-2099.60914890	Eh
One Electron Energy	-3569.92039850	Eh
Two Electron Energy	1470.31124960	Eh
Potential Energy	-2014.91924264	Eh
Kinetic Energy	1004.31063526	Eh
Virial Ratio	2.00627094

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.82577	3.44274	-0.38303
y	23.12949	-19.76172	3.36777
z	9.65047	-9.70333	-0.05287
μ [Debye]			8.61644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60860738	Eh
Dispersion correction	-0.0134642	Eh
Final Single Point Energy	-1010.51378575	Eh
CPCM Dielectric	-0.0864306	Eh
Nuclear Repulsion	1089.00054152	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF83_orca
B	0.255618	-2.008354	-0.775659
F	1.564759	-1.900101	-0.314684
F	0.013967	-1.040697	-1.761376
F	0.032039	-3.269908	-1.309207
O	-0.660006	-1.804810	0.385696
H	-1.630826	-1.537856	0.146980
H	-0.318655	-1.179817	1.173702
H	-2.410989	1.731030	0.571629
H	0.423794	2.274903	-2.496346
H	2.217409	1.227525	-1.253412
O	0.066958	-0.375791	2.262940
H	-0.550130	0.389445	2.279321
O	-3.018261	-1.102317	-0.162002
H	-3.248307	-1.431358	-1.037902
H	0.944506	0.028836	2.072689
H	-2.979042	-0.114035	-0.254264
O	0.517426	1.916098	-1.607751
H	0.083606	1.055196	-1.638458
O	-2.821694	1.551530	-0.301918
H	-2.111158	1.713894	-0.931054
O	3.017291	0.779904	-0.919669
H	2.842717	-0.154083	-1.077028
O	2.341644	0.995259	1.685565
H	3.116290	0.958107	2.255171
H	2.669116	0.873414	0.762491
O	0.661105	3.162762	1.039706
H	1.336013	2.539963	1.367833
H	0.546671	2.899217	0.113556
O	-1.462831	1.886159	2.036056
H	-1.827736	2.339640	2.802932
H	-0.707087	2.444560	1.719326

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	F2	1.392145
B1	F3	1.402281
B1	F4	1.387869
B1	O5	1.492831
O5	H7	1.062116
O5	H6	1.034766
H8	O19	0.981826
H9	O17	0.962865
H10	O21	0.975479
O11	H15	0.984890
O11	H12	0.983185
O13	H16	0.993354
O13	H14	0.963530
O17	H18	0.964518
O19	H20	0.962827
O21	H22	0.963104
O23	H25	0.986990
O23	H24	0.962241
O26	H27	0.975216
O26	H28	0.969693
O29	H31	0.991604
O29	H30	0.962756

Solvation input


CPCM Dielectric	-0.08646517Eh
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	-1010.60856343	Eh
Nuclear Repulsion	1088.90272433	Eh
Electronic Energy	-2099.51128776	Eh
One Electron Energy	-3569.71857577	Eh
Two Electron Energy	1470.20728801	Eh
Potential Energy	-2014.91808774	Eh
Kinetic Energy	1004.30952431	Eh
Virial Ratio	2.00627201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.79776	3.41703	-0.38073
y	23.10956	-19.74988	3.35968
z	9.68760	-9.72336	-0.03576
μ [Debye]			8.59477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60856343	Eh
Dispersion correction	-0.01346266	Eh
Final Single Point Energy	-1010.51379893	Eh
CPCM Dielectric	-0.08646517	Eh
Nuclear Repulsion	1088.90272433	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/water CONF83_orca
B	0.255618	-2.008354	-0.775659
F	1.564759	-1.900101	-0.314684
F	0.013967	-1.040697	-1.761376
F	0.032039	-3.269908	-1.309207
O	-0.660006	-1.804810	0.385696
H	-1.630826	-1.537856	0.146980
H	-0.318655	-1.179817	1.173702
H	-2.410989	1.731030	0.571629
H	0.423794	2.274903	-2.496346
H	2.217409	1.227525	-1.253412
O	0.066958	-0.375791	2.262940
H	-0.550130	0.389445	2.279321
O	-3.018261	-1.102317	-0.162002
H	-3.248307	-1.431358	-1.037902
H	0.944506	0.028836	2.072689
H	-2.979042	-0.114035	-0.254264
O	0.517426	1.916098	-1.607751
H	0.083606	1.055196	-1.638458
O	-2.821694	1.551530	-0.301918
H	-2.111158	1.713894	-0.931054
O	3.017291	0.779904	-0.919669
H	2.842717	-0.154083	-1.077028
O	2.341644	0.995259	1.685565
H	3.116290	0.958107	2.255171
H	2.669116	0.873414	0.762491
O	0.661105	3.162762	1.039706
H	1.336013	2.539963	1.367833
H	0.546671	2.899217	0.113556
O	-1.462831	1.886159	2.036056
H	-1.827736	2.339640	2.802932
H	-0.707087	2.444560	1.719326

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	F2	1.392145
B1	F3	1.402281
B1	F4	1.387869
B1	O5	1.492831
O5	H7	1.062116
O5	H6	1.034766
H8	O19	0.981826
H9	O17	0.962865
H10	O21	0.975479
O11	H15	0.984890
O11	H12	0.983185
O13	H16	0.993354
O13	H14	0.963530
O17	H18	0.964518
O19	H20	0.962827
O21	H22	0.963104
O23	H25	0.986990
O23	H24	0.962241
O26	H27	0.975216
O26	H28	0.969693
O29	H31	0.991604
O29	H30	0.962756

Solvation input


CPCM Dielectric	-0.08644930Eh
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	-1010.60857795	Eh
Nuclear Repulsion	1088.90272433	Eh
Electronic Energy	-2099.51130228	Eh
One Electron Energy	-3569.71826827	Eh
Two Electron Energy	1470.20696598	Eh
Potential Energy	-2014.91844389	Eh
Kinetic Energy	1004.30986594	Eh
Virial Ratio	2.00627168

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.79776	3.41731	-0.38045
y	23.10956	-19.74889	3.36067
z	9.68760	-9.72301	-0.03541
μ [Debye]			8.59718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.60857795	Eh
Dispersion correction	-0.01346266	Eh
Final Single Point Energy	-1010.51381346	Eh
CPCM Dielectric	-0.0864493	Eh
Nuclear Repulsion	1088.90272433	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/water CONF83_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498061
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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