/9H2O/9Agua-BF3/gas CONF58

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF58_orca
B	0.808871	-1.572649	0.150843
F	-0.406198	-2.252620	-0.038567
F	1.634089	-2.273226	0.986367
F	1.396150	-1.321169	-1.084171
O	0.537501	-0.216844	0.774860
H	-0.183714	-0.097386	1.497579
H	0.491682	0.595366	0.143490
H	-2.558185	1.818908	0.018969
H	3.624777	-0.185297	0.829149
H	-3.454301	-2.287862	1.146363
O	0.353470	1.839696	-0.661868
H	1.206231	2.332159	-0.522235
O	-1.366930	0.290126	2.358067
H	-2.060362	-0.346290	2.118787
H	-0.376572	2.316386	-0.219646
H	-1.657040	1.138190	1.968850
O	3.773909	0.247018	-0.016851
H	3.260968	-0.281707	-0.638649
O	-2.002772	2.381669	0.638267
H	-2.491916	3.192533	0.792973
O	-2.917319	-1.540943	0.875179
H	-2.095147	-1.911045	0.516313
O	-3.262730	0.762621	-0.946695
H	-3.388765	-0.052814	-0.443240
H	-2.600989	0.546059	-1.637030
O	-1.120167	0.286314	-2.603164
H	-0.488002	0.895184	-2.194564
H	-0.712515	-0.579084	-2.516209
O	2.738990	2.768110	-0.132111
H	3.248722	3.269534	-0.769898
H	3.194871	1.904598	-0.032934

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	1.405215
B1	O5	1.516986
B1	F4	1.390467
B1	F3	1.367440
O5	H6	1.027981
O5	H7	1.029763
H8	O19	1.004347
H9	O17	0.961693
H10	O21	0.959051
O11	H15	0.977627
O11	H12	0.994595
O13	H16	0.977173
O13	H14	0.971148
O17	H18	0.963998
O19	H20	0.959529
O21	H22	0.970426
O23	H25	0.980491
O23	H24	0.966585
O26	H28	0.960549
O26	H27	0.968147
O29	H31	0.981487
O29	H30	0.958136

Total SCF energy

	Value	Units
Total Energy	-1010.55501345	Eh
Nuclear Repulsion	1091.52479500	Eh
Electronic Energy	-2102.07980845	Eh
One Electron Energy	-3575.53377154	Eh
Two Electron Energy	1473.45396309	Eh
Potential Energy	-2014.98197056	Eh
Kinetic Energy	1004.42695712	Eh
Virial Ratio	2.00610105

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.65181	8.83142	-0.82039
y	18.60554	-17.58366	1.02188
z	-0.14415	0.41373	0.26958
μ [Debye]			3.40063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55501345	Eh
Dispersion correction	-0.01358683	Eh
Final Single Point Energy	-1010.45834817	Eh
Nuclear Repulsion	1091.524795	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF58_orca
B	0.810262	-1.571584	0.152302
F	-0.403386	-2.252877	-0.037960
F	1.636685	-2.271421	0.986896
F	1.395848	-1.318260	-1.083835
O	0.537988	-0.216495	0.776059
H	-0.184367	-0.099085	1.498957
H	0.487892	0.595137	0.143904
H	-2.556267	1.820998	0.017247
H	3.628983	-0.183179	0.828452
H	-3.455393	-2.287905	1.141403
O	0.352145	1.841997	-0.659433
H	1.204929	2.334241	-0.518337
O	-1.368315	0.289566	2.358397
H	-2.061198	-0.346554	2.115108
H	-0.380195	2.319488	-0.222251
H	-1.657870	1.138184	1.970444
O	3.772558	0.246945	-0.019103
H	3.257832	-0.284923	-0.635536
O	-2.003562	2.384024	0.639364
H	-2.492323	3.194726	0.793580
O	-2.917483	-1.541813	0.869747
H	-2.095043	-1.912496	0.512265
O	-3.261065	0.762443	-0.943937
H	-3.386693	-0.053129	-0.440721
H	-2.598670	0.545838	-1.633987
O	-1.118675	0.286374	-2.599988
H	-0.486947	0.892725	-2.187062
H	-0.711298	-0.579419	-2.516638
O	2.738545	2.766648	-0.135696
H	3.249080	3.263401	-0.776837
H	3.192613	1.901934	-0.034571

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	1.404742
B1	O5	1.516401
B1	F4	1.391085
B1	F3	1.367221
O5	H6	1.028671
O5	H7	1.029988
H8	O19	1.004744
H9	O17	0.961234
H10	O21	0.959061
O11	H15	0.977470
O11	H12	0.994712
O13	H16	0.976986
O13	H14	0.971558
O17	H18	0.963232
O19	H20	0.959118
O21	H22	0.970364
O23	H25	0.980741
O23	H24	0.966523
O26	H28	0.960469
O26	H27	0.968117
O29	H31	0.981903
O29	H30	0.958369

Total SCF energy

	Value	Units
Total Energy	-1010.55513206	Eh
Nuclear Repulsion	1091.73551468	Eh
Electronic Energy	-2102.29064674	Eh
One Electron Energy	-3575.94852951	Eh
Two Electron Energy	1473.65788277	Eh
Potential Energy	-2014.98320573	Eh
Kinetic Energy	1004.42807367	Eh
Virial Ratio	2.00610005

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.66659	8.84306	-0.82354
y	18.58664	-17.57759	1.00905
z	-0.15125	0.42423	0.27297
μ [Debye]			3.38251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55513206	Eh
Dispersion correction	-0.01359364	Eh
Final Single Point Energy	-1010.45836601	Eh
Nuclear Repulsion	1091.73551468	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF58_orca
B	0.814595	-1.566503	0.156887
F	-0.394161	-2.252553	-0.037002
F	1.643495	-2.263947	0.989967
F	1.397343	-1.308915	-1.082230
O	0.540337	-0.213796	0.781015
H	-0.184595	-0.100403	1.504452
H	0.483578	0.598979	0.150079
H	-2.561966	1.821600	0.027500
H	3.643289	-0.176945	0.827683
H	-3.459789	-2.287626	1.120952
O	0.343225	1.847509	-0.652129
H	1.201488	2.334381	-0.519791
O	-1.374661	0.286414	2.356783
H	-2.067299	-0.346689	2.101412
H	-0.386239	2.329204	-0.216053
H	-1.660487	1.138072	1.973642
O	3.769831	0.245475	-0.025599
H	3.244980	-0.293636	-0.625350
O	-2.005784	2.395004	0.638671
H	-2.494712	3.204092	0.795290
O	-2.917330	-1.544489	0.850130
H	-2.095105	-1.917684	0.495381
O	-3.253748	0.762659	-0.935097
H	-3.379505	-0.053911	-0.433328
H	-2.589578	0.545580	-1.624092
O	-1.112083	0.286218	-2.585134
H	-0.479000	0.886499	-2.165082
H	-0.704242	-0.580467	-2.514980
O	2.734726	2.758623	-0.149056
H	3.245410	3.242131	-0.801291
H	3.184599	1.890636	-0.045376

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	1.403335
B1	O5	1.514784
B1	F4	1.393326
B1	F3	1.366574
O5	H6	1.030410
O5	H7	1.030488
H8	O19	1.005813
H9	O17	0.960490
H10	O21	0.959093
O11	H15	0.976888
O11	H12	0.995577
O13	H16	0.976634
O13	H14	0.972513
O17	H18	0.962190
O19	H20	0.958229
O21	H22	0.970142
O23	H25	0.981305
O23	H24	0.966630
O26	H28	0.960416
O26	H27	0.968285
O29	H31	0.983126
O29	H30	0.959160

Total SCF energy

	Value	Units
Total Energy	-1010.55555332	Eh
Nuclear Repulsion	1092.72378708	Eh
Electronic Energy	-2103.27934040	Eh
One Electron Energy	-3577.92398456	Eh
Two Electron Energy	1474.64464416	Eh
Potential Energy	-2014.98575303	Eh
Kinetic Energy	1004.43019971	Eh
Virial Ratio	2.00609834

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.71387	8.88176	-0.83211
y	18.51796	-17.54747	0.97049
z	-0.16759	0.45918	0.29159
μ [Debye]			3.33284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55555332	Eh
Dispersion correction	-0.01362303	Eh
Final Single Point Energy	-1010.45838335	Eh
Nuclear Repulsion	1092.72378708	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF58_orca
B	0.816127	-1.564063	0.158255
F	-0.390978	-2.252363	-0.037374
F	1.645090	-2.260387	0.992202
F	1.400801	-1.305799	-1.080423
O	0.539909	-0.212202	0.783079
H	-0.185688	-0.099565	1.505513
H	0.483632	0.601650	0.153678
H	-2.558530	1.828289	0.020623
H	3.649471	-0.175302	0.828230
H	-3.461237	-2.288051	1.112040
O	0.340243	1.847707	-0.649614
H	1.199155	2.334378	-0.519185
O	-1.377558	0.283432	2.355880
H	-2.070171	-0.348010	2.097511
H	-0.389059	2.328477	-0.211563
H	-1.662186	1.136946	1.976028
O	3.769523	0.243981	-0.027978
H	3.238738	-0.296541	-0.622474
O	-2.008949	2.396034	0.642972
H	-2.496226	3.206956	0.796766
O	-2.916685	-1.545304	0.844449
H	-2.094562	-1.918836	0.489811
O	-3.251630	0.762805	-0.931633
H	-3.376043	-0.054054	-0.429644
H	-2.587245	0.546261	-1.620690
O	-1.109786	0.285867	-2.580020
H	-0.478411	0.887225	-2.158344
H	-0.700383	-0.580183	-2.511300
O	2.733899	2.754847	-0.155280
H	3.241881	3.234631	-0.812244
H	3.183475	1.886679	-0.051005

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	1.403257
B1	O5	1.514671
B1	F4	1.393868
B1	F3	1.366570
O5	H6	1.030092
O5	H7	1.030373
H8	O19	1.005829
H9	O17	0.960886
H10	O21	0.959070
O11	H15	0.977195
O11	H12	0.995786
O13	H14	0.972207
O13	H16	0.976620
O17	H18	0.962976
O19	H20	0.958481
O21	H22	0.970145
O23	H25	0.981376
O23	H24	0.966814
O26	H27	0.968543
O26	H28	0.960404
O29	H31	0.983213
O29	H30	0.959083

Total SCF energy

	Value	Units
Total Energy	-1010.55574911	Eh
Nuclear Repulsion	1093.10987318	Eh
Electronic Energy	-2103.66562229	Eh
One Electron Energy	-3578.69270794	Eh
Two Electron Energy	1475.02708565	Eh
Potential Energy	-2014.98385718	Eh
Kinetic Energy	1004.42810807	Eh
Virial Ratio	2.00610063

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.73139	8.89795	-0.83344
y	18.50400	-17.53125	0.97274
z	-0.18549	0.47138	0.28589
μ [Debye]			3.33604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55574911	Eh
Dispersion correction	-0.01363546	Eh
Final Single Point Energy	-1010.45840645	Eh
Nuclear Repulsion	1093.10987318	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF58_orca
B	0.817245	-1.562781	0.159288
F	-0.389038	-2.252871	-0.038037
F	1.646036	-2.258030	0.994726
F	1.405344	-1.303898	-1.077413
O	0.537215	-0.211342	0.784232
H	-0.189460	-0.099650	1.504392
H	0.481453	0.602372	0.154902
H	-2.559947	1.828736	0.023828
H	3.653214	-0.175604	0.828659
H	-3.461568	-2.288725	1.106260
O	0.340835	1.846476	-0.648516
H	1.198081	2.335125	-0.516006
O	-1.379907	0.282434	2.355083
H	-2.070857	-0.350263	2.097817
H	-0.390553	2.326046	-0.211314
H	-1.666263	1.135748	1.975997
O	3.769773	0.242654	-0.028984
H	3.236417	-0.298229	-0.622261
O	-2.009011	2.396353	0.644892
H	-2.496623	3.207893	0.797713
O	-2.916131	-1.545311	0.842473
H	-2.093000	-1.918199	0.489196
O	-3.250438	0.764286	-0.931899
H	-3.374915	-0.052515	-0.429409
H	-2.585393	0.547752	-1.620076
O	-1.107694	0.286310	-2.579541
H	-0.479737	0.890314	-2.156032
H	-0.698009	-0.579135	-2.506186
O	2.735068	2.752867	-0.160383
H	3.239210	3.231166	-0.820769
H	3.185273	1.885516	-0.054372

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	F3	1.366829
B1	O5	1.515044
B1	F4	1.393668
B1	F2	1.403667
O5	H6	1.029156
O5	H7	1.030192
H8	O19	1.005704
H9	O17	0.961289
H10	O21	0.959036
O11	H15	0.977784
O11	H12	0.995594
O13	H14	0.971547
O13	H16	0.976653
O17	H18	0.963847
O19	H20	0.959019
O21	H22	0.970255
O23	H25	0.981203
O23	H24	0.967034
O26	H27	0.968768
O26	H28	0.960322
O29	H31	0.982965
O29	H30	0.958665

Total SCF energy

	Value	Units
Total Energy	-1010.55584405	Eh
Nuclear Repulsion	1093.24977222	Eh
Electronic Energy	-2103.80561626	Eh
One Electron Energy	-3578.96564537	Eh
Two Electron Energy	1475.16002911	Eh
Potential Energy	-2014.98391520	Eh
Kinetic Energy	1004.42807115	Eh
Virial Ratio	2.00610076

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.75695	8.91140	-0.84556
y	18.49453	-17.52033	0.97420
z	-0.19395	0.48269	0.28874
μ [Debye]			3.35998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55584405	Eh
Dispersion correction	-0.0136413	Eh
Final Single Point Energy	-1010.45842186	Eh
Nuclear Repulsion	1093.24977222	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF58_orca
B	0.819787	-1.560501	0.162978
F	-0.384149	-2.254407	-0.038991
F	1.648963	-2.253615	1.000300
F	1.412464	-1.298884	-1.070591
O	0.532280	-0.210186	0.787567
H	-0.195924	-0.099895	1.505228
H	0.478118	0.604125	0.158450
H	-2.560290	1.831174	0.027331
H	3.662560	-0.175753	0.828611
H	-3.462614	-2.291135	1.091666
O	0.337284	1.845469	-0.644092
H	1.196854	2.332564	-0.518570
O	-1.387101	0.279504	2.354870
H	-2.076631	-0.353683	2.096844
H	-0.390796	2.328203	-0.203640
H	-1.673687	1.133840	1.978194
O	3.771325	0.240723	-0.030984
H	3.233799	-0.301424	-0.620026
O	-2.009618	2.397345	0.649938
H	-2.497149	3.209909	0.799991
O	-2.914755	-1.546601	0.836051
H	-2.090192	-1.918387	0.484758
O	-3.248409	0.766810	-0.930698
H	-3.372016	-0.050265	-0.428153
H	-2.583446	0.550618	-1.618875
O	-1.103478	0.288913	-2.573980
H	-0.476895	0.894803	-2.150943
H	-0.693575	-0.576317	-2.498444
O	2.735755	2.749222	-0.172315
H	3.232882	3.221244	-0.842266
H	3.185278	1.882075	-0.061952

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	F3	1.367131
B1	O5	1.515296
B1	F4	1.393342
B1	F2	1.404193
O5	H6	1.028340
O5	H7	1.030449
H8	O19	1.005698
H9	O17	0.961346
H10	O21	0.959072
O11	H15	0.978330
O11	H12	0.995931
O13	H14	0.971059
O13	H16	0.976681
O17	H18	0.964276
O19	H20	0.959407
O21	H22	0.970328
O23	H25	0.981072
O23	H24	0.967182
O26	H27	0.968849
O26	H28	0.960390
O29	H31	0.982952
O29	H30	0.958527

Total SCF energy

	Value	Units
Total Energy	-1010.55602182	Eh
Nuclear Repulsion	1093.55146644	Eh
Electronic Energy	-2104.10748825	Eh
One Electron Energy	-3579.57260391	Eh
Two Electron Energy	1475.46511566	Eh
Potential Energy	-2014.98449657	Eh
Kinetic Energy	1004.42847475	Eh
Virial Ratio	2.00610053

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.79474	8.94246	-0.85228
y	18.47266	-17.49934	0.97333
z	-0.23393	0.51204	0.27811
μ [Debye]			3.36354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55602182	Eh
Dispersion correction	-0.01365078	Eh
Final Single Point Energy	-1010.45843326	Eh
Nuclear Repulsion	1093.55146644	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF58_orca
B	0.822332	-1.557268	0.168338
F	-0.377278	-2.257046	-0.040372
F	1.652165	-2.247315	1.007496
F	1.418498	-1.291541	-1.062801
O	0.526431	-0.208971	0.792404
H	-0.202931	-0.100288	1.509311
H	0.473920	0.606894	0.163901
H	-2.560284	1.833575	0.032751
H	3.674937	-0.174126	0.828844
H	-3.463819	-2.295881	1.071224
O	0.333889	1.846060	-0.638156
H	1.195715	2.330679	-0.516399
O	-1.397874	0.275678	2.356669
H	-2.086912	-0.356681	2.094411
H	-0.392126	2.330504	-0.196314
H	-1.681674	1.131682	1.981725
O	3.774639	0.239035	-0.033161
H	3.232337	-0.305937	-0.614799
O	-2.010599	2.400714	0.655630
H	-2.499236	3.212627	0.804342
O	-2.913135	-1.549951	0.825651
H	-2.086917	-1.919914	0.476420
O	-3.245909	0.769981	-0.928392
H	-3.367802	-0.048257	-0.427290
H	-2.579486	0.555852	-1.615984
O	-1.098300	0.292259	-2.568775
H	-0.474909	0.897843	-2.140120
H	-0.689433	-0.573162	-2.490282
O	2.737804	2.744818	-0.189846
H	3.226318	3.206113	-0.874151
H	3.186266	1.877493	-0.074029

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	F3	1.367104
B1	O5	1.514900
B1	F4	1.393459
B1	F2	1.404391
O5	H6	1.028463
O5	H7	1.031217
H8	O19	1.005872
H9	O17	0.961091
H10	O21	0.959151
O11	H15	0.978268
O11	H12	0.996205
O13	H14	0.971304
O13	H16	0.976662
O17	H18	0.964048
O19	H20	0.959210
O21	H22	0.970294
O23	H25	0.981200
O23	H24	0.967199
O26	H27	0.969068
O26	H28	0.960358
O29	H31	0.983252
O29	H30	0.959016

Total SCF energy

	Value	Units
Total Energy	-1010.55617079	Eh
Nuclear Repulsion	1093.73513082	Eh
Electronic Energy	-2104.29130162	Eh
One Electron Energy	-3579.92957384	Eh
Two Electron Energy	1475.63827222	Eh
Potential Energy	-2014.98265800	Eh
Kinetic Energy	1004.42648720	Eh
Virial Ratio	2.00610267

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.83612	8.97573	-0.86039
y	18.43603	-17.47194	0.96408
z	-0.27802	0.55308	0.27506
μ [Debye]			3.35805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55617079	Eh
Dispersion correction	-0.01365868	Eh
Final Single Point Energy	-1010.45843652	Eh
Nuclear Repulsion	1093.73513082	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF58_orca
B	0.822783	-1.555332	0.172076
F	-0.373203	-2.259349	-0.043077
F	1.652155	-2.243254	1.013039
F	1.421208	-1.285042	-1.057177
O	0.520236	-0.209527	0.796617
H	-0.210014	-0.103330	1.513494
H	0.469460	0.607836	0.169033
H	-2.559066	1.835345	0.035243
H	3.683591	-0.170622	0.830095
H	-3.463433	-2.300689	1.057910
O	0.333152	1.846630	-0.632798
H	1.197690	2.328870	-0.518200
O	-1.406159	0.273851	2.360803
H	-2.094004	-0.358911	2.095128
H	-0.390035	2.335060	-0.191471
H	-1.689208	1.130083	1.986069
O	3.778936	0.238541	-0.033971
H	3.234116	-0.309673	-0.609486
O	-2.010695	2.402177	0.659407
H	-2.500323	3.212901	0.809445
O	-2.912036	-1.553594	0.818095
H	-2.083482	-1.921835	0.472645
O	-3.244967	0.772236	-0.927145
H	-3.366874	-0.047586	-0.428804
H	-2.579134	0.559387	-1.615783
O	-1.096423	0.296098	-2.565724
H	-0.472179	0.899601	-2.135651
H	-0.688909	-0.570041	-2.487372
O	2.740396	2.742662	-0.203690
H	3.222456	3.196254	-0.897358
H	3.190599	1.876715	-0.083151

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	F3	1.366863
B1	O5	1.514192
B1	F4	1.393640
B1	F2	1.404391
O5	H6	1.028813
O5	H7	1.031757
H8	O19	1.005778
H9	O17	0.960789
H10	O21	0.959010
O11	H15	0.977923
O11	H12	0.996551
O13	H14	0.971649
O13	H16	0.976563
O17	H18	0.963631
O19	H20	0.958916
O21	H22	0.970278
O23	H25	0.981255
O23	H24	0.967116
O26	H27	0.968947
O26	H28	0.960418
O29	H31	0.983401
O29	H30	0.958803

Total SCF energy

	Value	Units
Total Energy	-1010.55617072	Eh
Nuclear Repulsion	1093.65872319	Eh
Electronic Energy	-2104.21489391	Eh
One Electron Energy	-3579.78105863	Eh
Two Electron Energy	1475.56616472	Eh
Potential Energy	-2014.98501116	Eh
Kinetic Energy	1004.42884044	Eh
Virial Ratio	2.00610031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.84879	8.99043	-0.85836
y	18.40850	-17.45080	0.95771
z	-0.31044	0.57878	0.26834
μ [Debye]			3.33933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55617072	Eh
Dispersion correction	-0.01365423	Eh
Final Single Point Energy	-1010.45843705	Eh
Nuclear Repulsion	1093.65872319	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF58_orca
B	0.822783	-1.555332	0.172076
F	-0.373203	-2.259349	-0.043077
F	1.652155	-2.243254	1.013039
F	1.421208	-1.285042	-1.057177
O	0.520236	-0.209527	0.796617
H	-0.210014	-0.103330	1.513494
H	0.469460	0.607836	0.169033
H	-2.559066	1.835345	0.035243
H	3.683591	-0.170622	0.830095
H	-3.463433	-2.300689	1.057910
O	0.333152	1.846630	-0.632798
H	1.197690	2.328870	-0.518200
O	-1.406159	0.273851	2.360803
H	-2.094004	-0.358911	2.095128
H	-0.390035	2.335060	-0.191471
H	-1.689208	1.130083	1.986069
O	3.778936	0.238541	-0.033971
H	3.234116	-0.309673	-0.609486
O	-2.010695	2.402177	0.659407
H	-2.500323	3.212901	0.809445
O	-2.912036	-1.553594	0.818095
H	-2.083482	-1.921835	0.472645
O	-3.244967	0.772236	-0.927145
H	-3.366874	-0.047586	-0.428804
H	-2.579134	0.559387	-1.615783
O	-1.096423	0.296098	-2.565724
H	-0.472179	0.899601	-2.135651
H	-0.688909	-0.570041	-2.487372
O	2.740396	2.742662	-0.203690
H	3.222456	3.196254	-0.897358
H	3.190599	1.876715	-0.083151

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	F3	1.366863
B1	O5	1.514192
B1	F4	1.393640
B1	F2	1.404391
O5	H6	1.028813
O5	H7	1.031757
H8	O19	1.005778
H9	O17	0.960789
H10	O21	0.959010
O11	H15	0.977923
O11	H12	0.996551
O13	H14	0.971649
O13	H16	0.976563
O17	H18	0.963631
O19	H20	0.958916
O21	H22	0.970278
O23	H25	0.981255
O23	H24	0.967116
O26	H27	0.968947
O26	H28	0.960418
O29	H31	0.983401
O29	H30	0.958803

Total SCF energy

	Value	Units
Total Energy	-1010.55616224	Eh
Nuclear Repulsion	1093.65872319	Eh
Electronic Energy	-2104.21488543	Eh
One Electron Energy	-3579.78065944	Eh
Two Electron Energy	1475.56577401	Eh
Potential Energy	-2014.98445194	Eh
Kinetic Energy	1004.42828970	Eh
Virial Ratio	2.00610086

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.84879	8.99040	-0.85839
y	18.40850	-17.45081	0.95770
z	-0.31044	0.57877	0.26833
μ [Debye]			3.33936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55616224	Eh
Dispersion correction	-0.01365423	Eh
Final Single Point Energy	-1010.45842857	Eh
Nuclear Repulsion	1093.65872319	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF58_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498100
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 )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges