/9H2O/9Agua-BF3/gas CONF258

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF258_orca
B	-0.060941	-0.725656	1.573505
F	-1.161986	-1.479684	1.117476
F	-0.188272	-0.450977	2.906675
F	1.121569	-1.393804	1.276152
O	-0.022123	0.592905	0.831273
H	-0.877524	1.178313	0.901957
H	0.358570	0.580853	-0.140494
H	-1.880827	-3.114597	-1.585058
H	3.234664	2.844157	-0.988942
H	0.550311	-2.336888	-1.796601
O	0.931635	0.578992	-1.475038
H	1.753236	1.131884	-1.410991
O	-2.087334	1.984351	0.975433
H	-2.632730	1.876004	0.142742
H	1.225770	-0.351356	-1.656992
H	-2.638722	1.694227	1.705906
O	3.138750	1.896568	-0.885048
H	3.166611	1.718126	0.078066
O	-1.331887	-2.333146	-1.496212
H	-1.363787	-2.077487	-0.558578
O	1.466411	-2.019117	-1.740386
H	1.745761	-2.242528	-0.847845
O	-3.396300	1.594904	-1.228785
H	-2.787793	1.094791	-1.831388
H	-3.678790	2.369316	-1.717688
O	-1.666477	0.285937	-2.735421
H	-1.682053	-0.650948	-2.490791
H	-0.768516	0.577285	-2.518478
O	2.917365	1.265844	1.779720
H	2.012732	1.489760	2.018631
H	2.933490	0.305608	1.840726

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	1.390385
B1	O5	1.513611
B1	F2	1.410256
B1	F3	1.367115
O5	H7	1.043745
O5	H6	1.038946
H8	O19	0.959111
H9	O17	0.958081
H10	O21	0.971276
O11	H15	0.992557
O11	H12	0.992381
O13	H14	1.001284
O13	H16	0.960100
O17	H18	0.979901
O19	H20	0.972387
O21	H22	0.961550
O23	H24	0.991728
O23	H25	0.958405
O26	H28	0.968650
O26	H27	0.968421
O29	H30	0.962069
O29	H31	0.962307

Total SCF energy

	Value	Units
Total Energy	-1010.55051983	Eh
Nuclear Repulsion	1083.37695436	Eh
Electronic Energy	-2093.92747419	Eh
One Electron Energy	-3559.44142991	Eh
Two Electron Energy	1465.51395572	Eh
Potential Energy	-2015.00295311	Eh
Kinetic Energy	1004.45243328	Eh
Virial Ratio	2.00607106

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57128	-0.19961	-0.77088
y	9.59037	-9.09279	0.49757
z	-17.02893	16.43063	-0.59831
μ [Debye]			2.78418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55051983	Eh
Dispersion correction	-0.01312385	Eh
Final Single Point Energy	-1010.45806246	Eh
Nuclear Repulsion	1083.37695436	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF258_orca
B	-0.062741	-0.725183	1.573625
F	-1.164658	-1.477455	1.118422
F	-0.190545	-0.449860	2.906813
F	1.119638	-1.395152	1.276700
O	-0.021374	0.592879	0.831452
H	-0.876512	1.178902	0.901707
H	0.359305	0.580370	-0.140123
H	-1.880901	-3.112815	-1.584011
H	3.234230	2.843566	-0.989973
H	0.550858	-2.337813	-1.795472
O	0.930988	0.578813	-1.475319
H	1.752919	1.131250	-1.411556
O	-2.087484	1.983057	0.975994
H	-2.633430	1.873436	0.143912
H	1.224643	-0.351337	-1.658226
H	-2.636164	1.688641	1.707087
O	3.138312	1.896019	-0.885194
H	3.164609	1.718900	0.078176
O	-1.332532	-2.331043	-1.495047
H	-1.364919	-2.075841	-0.557488
O	1.466949	-2.019616	-1.740729
H	1.747252	-2.243062	-0.848485
O	-3.395393	1.593701	-1.228790
H	-2.786605	1.094823	-1.832260
H	-3.677466	2.369369	-1.716120
O	-1.665835	0.287087	-2.737712
H	-1.681428	-0.649666	-2.492899
H	-0.767879	0.578000	-2.520260
O	2.917831	1.267075	1.779470
H	2.012371	1.488809	2.015959
H	2.936773	0.307779	1.843877

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	1.391058
B1	O5	1.513215
B1	F2	1.409732
B1	F3	1.367306
O5	H7	1.043566
O5	H6	1.039048
H8	O19	0.959057
H9	O17	0.958136
H10	O21	0.971323
O11	H15	0.992405
O11	H12	0.992382
O13	H14	1.001216
O13	H16	0.960327
O17	H18	0.979870
O19	H20	0.972211
O21	H22	0.961560
O23	H24	0.991805
O23	H25	0.958497
O26	H28	0.968628
O26	H27	0.968340
O29	H30	0.961744
O29	H31	0.961642

Total SCF energy

	Value	Units
Total Energy	-1010.55049300	Eh
Nuclear Repulsion	1083.38763068	Eh
Electronic Energy	-2093.93812369	Eh
One Electron Energy	-3559.45892690	Eh
Two Electron Energy	1465.52080321	Eh
Potential Energy	-2015.00509182	Eh
Kinetic Energy	1004.45459882	Eh
Virial Ratio	2.00606886

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54969	-0.21586	-0.76555
y	9.58214	-9.08775	0.49439
z	-17.03143	16.43333	-0.59810
μ [Debye]			2.77068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.550493	Eh
Dispersion correction	-0.0131239	Eh
Final Single Point Energy	-1010.45805995	Eh
Nuclear Repulsion	1083.38763068	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF258_orca
B	-0.069924	-0.724019	1.574671
F	-1.176405	-1.468638	1.122950
F	-0.197401	-0.445959	2.908042
F	1.109969	-1.402592	1.278373
O	-0.018441	0.592082	0.831910
H	-0.872836	1.180026	0.901165
H	0.360905	0.577744	-0.139727
H	-1.882956	-3.105289	-1.578590
H	3.231917	2.842541	-0.990942
H	0.552565	-2.339444	-1.791857
O	0.928958	0.576466	-1.477193
H	1.749665	1.130808	-1.414166
O	-2.087428	1.976907	0.979532
H	-2.632419	1.866906	0.146945
H	1.225439	-0.352487	-1.658680
H	-2.629206	1.665802	1.709725
O	3.134787	1.894919	-0.887164
H	3.163986	1.716351	0.075981
O	-1.334032	-2.323916	-1.490707
H	-1.370514	-2.065715	-0.554434
O	1.469579	-2.022902	-1.742796
H	1.752450	-2.244616	-0.850873
O	-3.391333	1.588205	-1.227726
H	-2.782095	1.093875	-1.834900
H	-3.672999	2.367793	-1.709368
O	-1.662989	0.291913	-2.747183
H	-1.679116	-0.644299	-2.500885
H	-0.765368	0.581682	-2.526756
O	2.917231	1.275563	1.777702
H	2.007561	1.485537	2.007032
H	2.951256	0.318379	1.853471

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	1.392983
B1	O5	1.512107
B1	F2	1.408123
B1	F3	1.368008
O5	H7	1.043162
O5	H6	1.039454
H8	O19	0.958950
H9	O17	0.958223
H10	O21	0.971350
O11	H15	0.991863
O11	H12	0.992385
O13	H14	1.001158
O13	H16	0.960985
O17	H18	0.979994
O19	H20	0.971908
O21	H22	0.961613
O23	H24	0.992065
O23	H25	0.958683
O26	H28	0.968647
O26	H27	0.968202
O29	H30	0.961343
O29	H31	0.960781

Total SCF energy

	Value	Units
Total Energy	-1010.55038619	Eh
Nuclear Repulsion	1083.39121867	Eh
Electronic Energy	-2093.94160486	Eh
One Electron Energy	-3559.45502223	Eh
Two Electron Energy	1465.51341737	Eh
Potential Energy	-2015.00826631	Eh
Kinetic Energy	1004.45788013	Eh
Virial Ratio	2.00606547

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45962	-0.28179	-0.74141
y	9.56179	-9.07210	0.48969
z	-17.04150	16.44839	-0.59312
μ [Debye]			2.71542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55038619	Eh
Dispersion correction	-0.01312484	Eh
Final Single Point Energy	-1010.45804148	Eh
Nuclear Repulsion	1083.39121867	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF258_orca
B	-0.071068	-0.724634	1.575450
F	-1.179677	-1.466821	1.124488
F	-0.196542	-0.445894	2.908887
F	1.106744	-1.405758	1.278106
O	-0.017887	0.591406	0.832334
H	-0.872398	1.179447	0.901674
H	0.360878	0.576678	-0.139579
H	-1.883384	-3.103400	-1.577753
H	3.231808	2.842441	-0.993520
H	0.552872	-2.338757	-1.791443
O	0.929235	0.576635	-1.477299
H	1.750946	1.129528	-1.414415
O	-2.087121	1.975230	0.980380
H	-2.632010	1.864345	0.147774
H	1.223899	-0.352505	-1.661258
H	-2.628548	1.663620	1.710236
O	3.135228	1.895034	-0.887644
H	3.162083	1.719187	0.076084
O	-1.334448	-2.321946	-1.490105
H	-1.370456	-2.063926	-0.553672
O	1.470069	-2.022964	-1.741719
H	1.752436	-2.245188	-0.849791
O	-3.390013	1.587443	-1.227473
H	-2.780751	1.094251	-1.835483
H	-3.672548	2.367191	-1.708162
O	-1.661982	0.293060	-2.748622
H	-1.678715	-0.643422	-2.503257
H	-0.764039	0.581972	-2.528114
O	2.916489	1.277226	1.777615
H	2.005181	1.484193	2.004466
H	2.954523	0.319950	1.855375

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	1.392690
B1	O5	1.512287
B1	F2	1.408269
B1	F3	1.368026
O5	H7	1.043214
O5	H6	1.039610
H8	O19	0.959001
H9	O17	0.958184
H10	O21	0.971313
O11	H15	0.991952
O11	H12	0.992398
O13	H14	1.001215
O13	H16	0.960694
O17	H18	0.980008
O19	H20	0.971997
O21	H22	0.961587
O23	H24	0.992026
O23	H25	0.958590
O26	H28	0.968708
O26	H27	0.968237
O29	H30	0.961654
O29	H31	0.961182

Total SCF energy

	Value	Units
Total Energy	-1010.55037343	Eh
Nuclear Repulsion	1083.39172012	Eh
Electronic Energy	-2093.94209355	Eh
One Electron Energy	-3559.45791743	Eh
Two Electron Energy	1465.51582388	Eh
Potential Energy	-2015.00623101	Eh
Kinetic Energy	1004.45585758	Eh
Virial Ratio	2.00606748

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44640	-0.29425	-0.74065
y	9.56354	-9.07574	0.48780
z	-17.05141	16.45432	-0.59709
μ [Debye]			2.71751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55037343	Eh
Dispersion correction	-0.01312499	Eh
Final Single Point Energy	-1010.45803709	Eh
Nuclear Repulsion	1083.39172012	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF258_orca
B	-0.074701	-0.728507	1.578322
F	-1.193327	-1.460221	1.131333
F	-0.190828	-0.446587	2.911912
F	1.093607	-1.420557	1.276267
O	-0.015647	0.587932	0.833585
H	-0.870812	1.176329	0.903702
H	0.360763	0.572398	-0.139416
H	-1.885409	-3.095588	-1.573838
H	3.231372	2.842756	-1.003164
H	0.552476	-2.337805	-1.788947
O	0.930545	0.575123	-1.477980
H	1.751720	1.128989	-1.414434
O	-2.085526	1.968331	0.983860
H	-2.628834	1.856276	0.150040
H	1.226358	-0.353827	-1.662292
H	-2.627317	1.653874	1.711014
O	3.135924	1.896014	-0.891315
H	3.157815	1.727464	0.073956
O	-1.336219	-2.313967	-1.487570
H	-1.372279	-2.054665	-0.551146
O	1.470253	-2.024353	-1.739445
H	1.752640	-2.246019	-0.847396
O	-3.384349	1.584417	-1.226457
H	-2.774807	1.095976	-1.837784
H	-3.670806	2.364769	-1.703319
O	-1.657198	0.297727	-2.754833
H	-1.676805	-0.639196	-2.510962
H	-0.758850	0.584312	-2.532124
O	2.910391	1.286112	1.776056
H	1.991760	1.476896	1.991996
H	2.968887	0.329219	1.863964

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	1.391084
B1	O5	1.513649
B1	F2	1.409443
B1	F3	1.368001
O5	H7	1.043387
O5	H6	1.040401
H8	O19	0.959158
H9	O17	0.958092
H10	O21	0.971091
O11	H12	0.992539
O11	H15	0.992182
O13	H14	1.001497
O13	H16	0.959778
O17	H18	0.980121
O19	H20	0.972331
O21	H22	0.961577
O23	H24	0.991885
O23	H25	0.958334
O26	H28	0.968896
O26	H27	0.968340
O29	H30	0.962762
O29	H31	0.962701

Total SCF energy

	Value	Units
Total Energy	-1010.55032347	Eh
Nuclear Repulsion	1083.42404335	Eh
Electronic Energy	-2093.97436682	Eh
One Electron Energy	-3559.52652443	Eh
Two Electron Energy	1465.55215761	Eh
Potential Energy	-2014.99953362	Eh
Kinetic Energy	1004.44921015	Eh
Virial Ratio	2.00607409

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39215	-0.33722	-0.72937
y	9.58709	-9.10102	0.48607
z	-17.07853	16.47780	-0.60073
μ [Debye]			2.70091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55032347	Eh
Dispersion correction	-0.01312843	Eh
Final Single Point Energy	-1010.45799836	Eh
Nuclear Repulsion	1083.42404335	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF258_orca
B	-0.074856	-0.730865	1.579281
F	-1.196307	-1.459884	1.133806
F	-0.188072	-0.448504	2.912951
F	1.091028	-1.425281	1.275497
O	-0.014875	0.586144	0.834494
H	-0.870381	1.174425	0.904668
H	0.361451	0.570902	-0.138450
H	-1.886137	-3.093514	-1.572503
H	3.230775	2.844030	-1.004521
H	0.552055	-2.336734	-1.788646
O	0.930913	0.574799	-1.477427
H	1.752481	1.128166	-1.414801
O	-2.084396	1.966675	0.984219
H	-2.626622	1.856650	0.149350
H	1.225880	-0.354320	-1.662551
H	-2.628007	1.652233	1.710273
O	3.135533	1.897253	-0.892607
H	3.159473	1.728039	0.072435
O	-1.336431	-2.312264	-1.486513
H	-1.374114	-2.051489	-0.550566
O	1.470256	-2.024491	-1.738818
H	1.751874	-2.245971	-0.846518
O	-3.382735	1.583823	-1.226252
H	-2.773241	1.095939	-1.838095
H	-3.670558	2.363915	-1.702776
O	-1.655416	0.298975	-2.755998
H	-1.675729	-0.637798	-2.511726
H	-0.757138	0.585183	-2.532588
O	2.906700	1.289481	1.775189
H	1.986488	1.474632	1.988522
H	2.970899	0.333472	1.864270

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	1.390606
B1	O5	1.514205
B1	F2	1.409812
B1	F3	1.367926
O5	H7	1.043299
O5	H6	1.040620
H8	O19	0.959126
H9	O17	0.958114
H10	O21	0.971119
O11	H12	0.992528
O11	H15	0.992239
O13	H14	1.001559
O13	H16	0.959969
O17	H18	0.980057
O19	H20	0.972327
O21	H22	0.961541
O23	H24	0.991900
O23	H25	0.958364
O26	H28	0.968881
O26	H27	0.968310
O29	H30	0.962591
O29	H31	0.962294

Total SCF energy

	Value	Units
Total Energy	-1010.55032572	Eh
Nuclear Repulsion	1083.46560597	Eh
Electronic Energy	-2094.01593169	Eh
One Electron Energy	-3559.60845565	Eh
Two Electron Energy	1465.59252397	Eh
Potential Energy	-2014.99939789	Eh
Kinetic Energy	1004.44907217	Eh
Virial Ratio	2.00607423

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.38610	-0.34244	-0.72854
y	9.60533	-9.11848	0.48686
z	-17.08940	16.48508	-0.60432
μ [Debye]			2.70555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55032572	Eh
Dispersion correction	-0.01313091	Eh
Final Single Point Energy	-1010.45799028	Eh
Nuclear Repulsion	1083.46560597	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF258_orca
B	-0.073919	-0.735479	1.580858
F	-1.198373	-1.461893	1.137849
F	-0.183372	-0.453331	2.914720
F	1.089779	-1.431353	1.274345
O	-0.014052	0.582608	0.836238
H	-0.870001	1.170698	0.905961
H	0.363216	0.568795	-0.136088
H	-1.887328	-3.090718	-1.571292
H	3.229949	2.846102	-1.007937
H	0.549843	-2.335423	-1.787983
O	0.931701	0.573551	-1.475787
H	1.751844	1.129146	-1.414522
O	-2.082300	1.964870	0.983301
H	-2.624097	1.857026	0.147821
H	1.228671	-0.355296	-1.658878
H	-2.628445	1.652617	1.709168
O	3.135538	1.899289	-0.894965
H	3.160139	1.730410	0.069965
O	-1.338056	-2.309338	-1.484759
H	-1.376584	-2.049176	-0.548856
O	1.468822	-2.024979	-1.739161
H	1.750056	-2.245818	-0.846588
O	-3.380572	1.584049	-1.227079
H	-2.770580	1.096802	-1.839055
H	-3.669957	2.363786	-1.703472
O	-1.652273	0.300723	-2.756739
H	-1.673351	-0.635659	-2.511450
H	-0.754445	0.586872	-2.531647
O	2.900005	1.293607	1.773200
H	1.978091	1.471683	1.982254
H	2.970839	0.339461	1.864189

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	1.390102
B1	O5	1.515057
B1	F2	1.410082
B1	F3	1.367763
O5	H7	1.043044
O5	H6	1.040846
H8	O19	0.959032
H9	O17	0.958192
H10	O21	0.971227
O11	H12	0.992509
O11	H15	0.992205
O13	H14	1.001599
O13	H16	0.960552
O17	H18	0.979906
O19	H20	0.972154
O21	H22	0.961535
O23	H24	0.991975
O23	H25	0.958480
O26	H28	0.968836
O26	H27	0.968206
O29	H30	0.961946
O29	H31	0.961088

Total SCF energy

	Value	Units
Total Energy	-1010.55035311	Eh
Nuclear Repulsion	1083.55348310	Eh
Electronic Energy	-2094.10383621	Eh
One Electron Energy	-3559.77899340	Eh
Two Electron Energy	1465.67515719	Eh
Potential Energy	-2015.00318375	Eh
Kinetic Energy	1004.45283064	Eh
Virial Ratio	2.00607049

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39094	-0.33883	-0.72977
y	9.64632	-9.15467	0.49165
z	-17.10290	16.49748	-0.60541
μ [Debye]			2.71485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55035311	Eh
Dispersion correction	-0.01313585	Eh
Final Single Point Energy	-1010.45797991	Eh
Nuclear Repulsion	1083.5534831	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF258_orca
B	-0.074392	-0.744094	1.584935
F	-1.205119	-1.463828	1.147348
F	-0.176673	-0.461285	2.919218
F	1.085093	-1.444603	1.273126
O	-0.011986	0.575016	0.840152
H	-0.868154	1.163906	0.908063
H	0.366775	0.562789	-0.131077
H	-1.890960	-3.082779	-1.567702
H	3.227371	2.850236	-1.015828
H	0.546609	-2.333637	-1.785428
O	0.932794	0.571702	-1.472836
H	1.752250	1.128548	-1.414935
O	-2.078435	1.959184	0.982971
H	-2.619277	1.854154	0.146363
H	1.229826	-0.356730	-1.657752
H	-2.626406	1.645974	1.707821
O	3.135401	1.903435	-0.900352
H	3.158631	1.736720	0.064805
O	-1.341410	-2.301820	-1.480023
H	-1.383359	-2.041446	-0.544510
O	1.466887	-2.026288	-1.739128
H	1.748246	-2.247399	-0.846589
O	-3.374788	1.583841	-1.228950
H	-2.763567	1.099823	-1.842643
H	-3.666646	2.364406	-1.702784
O	-1.645276	0.305878	-2.760836
H	-1.669136	-0.629845	-2.513592
H	-0.747963	0.590341	-2.531381
O	2.885902	1.305420	1.768319
H	1.956609	1.461621	1.963814
H	2.981936	0.354411	1.873059

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	1.390087
B1	O5	1.516129
B1	F2	1.409980
B1	F3	1.367755
O5	H7	1.042543
O5	H6	1.041358
H8	O19	0.958952
H9	O17	0.958241
H10	O21	0.971349
O11	H12	0.992440
O11	H15	0.992173
O13	H14	1.001726
O13	H16	0.961135
O17	H18	0.979725
O19	H20	0.971977
O21	H22	0.961602
O23	H24	0.992211
O23	H25	0.958635
O26	H28	0.968886
O26	H27	0.968130
O29	H30	0.962394
O29	H31	0.961567

Total SCF energy

	Value	Units
Total Energy	-1010.55039174	Eh
Nuclear Repulsion	1083.65664886	Eh
Electronic Energy	-2094.20704060	Eh
One Electron Energy	-3559.98062050	Eh
Two Electron Energy	1465.77357990	Eh
Potential Energy	-2014.99920739	Eh
Kinetic Energy	1004.44881565	Eh
Virial Ratio	2.00607455

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.37655	-0.35001	-0.72656
y	9.71183	-9.22066	0.49117
z	-17.14054	16.53089	-0.60964
μ [Debye]			2.71487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55039174	Eh
Dispersion correction	-0.01314371	Eh
Final Single Point Energy	-1010.45794259	Eh
Nuclear Repulsion	1083.65664886	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF258_orca
B	-0.072240	-0.748217	1.587300
F	-1.201225	-1.469519	1.150297
F	-0.174048	-0.466204	2.921679
F	1.089092	-1.445636	1.274218
O	-0.012489	0.570978	0.842378
H	-0.868427	1.160213	0.908583
H	0.367942	0.559899	-0.128157
H	-1.893688	-3.081202	-1.568445
H	3.225145	2.853182	-1.018048
H	0.543724	-2.332882	-1.784730
O	0.933540	0.571183	-1.470386
H	1.752619	1.128641	-1.414328
O	-2.076909	1.958148	0.981493
H	-2.617451	1.855133	0.144394
H	1.230226	-0.357103	-1.656955
H	-2.626393	1.647690	1.705819
O	3.135615	1.906248	-0.902304
H	3.156849	1.740296	0.063057
O	-1.344078	-2.300419	-1.478857
H	-1.384566	-2.043261	-0.542384
O	1.464468	-2.026823	-1.739665
H	1.746533	-2.249156	-0.847558
O	-3.373256	1.586862	-1.231251
H	-2.761719	1.102403	-1.844354
H	-3.664044	2.367550	-1.705304
O	-1.642593	0.307623	-2.759331
H	-1.668240	-0.628140	-2.512063
H	-0.745232	0.590712	-2.527957
O	2.879602	1.308963	1.766158
H	1.947423	1.456568	1.953452
H	2.984605	0.359941	1.876904

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	O5	1.516164
B1	F4	1.390362
B1	F2	1.409204
B1	F3	1.367649
O5	H7	1.042492
O5	H6	1.041254
H8	O19	0.959020
H9	O17	0.958173
H10	O21	0.971325
O11	H12	0.992367
O11	H15	0.992243
O13	H14	1.001765
O13	H16	0.960711
O17	H18	0.979751
O19	H20	0.971983
O21	H22	0.961690
O23	H24	0.992257
O23	H25	0.958518
O26	H28	0.968984
O26	H27	0.968221
O29	H30	0.962197
O29	H31	0.961214

Total SCF energy

	Value	Units
Total Energy	-1010.55045633	Eh
Nuclear Repulsion	1083.69087241	Eh
Electronic Energy	-2094.24132874	Eh
One Electron Energy	-3560.04242217	Eh
Two Electron Energy	1465.80109343	Eh
Potential Energy	-2015.00148555	Eh
Kinetic Energy	1004.45102921	Eh
Virial Ratio	2.00607240

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40279	-0.32895	-0.73175
y	9.74367	-9.25536	0.48831
z	-17.16292	16.54824	-0.61469
μ [Debye]			2.72784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55045633	Eh
Dispersion correction	-0.01314629	Eh
Final Single Point Energy	-1010.45794672	Eh
Nuclear Repulsion	1083.69087241	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF258_orca
B	-0.072240	-0.748217	1.587300
F	-1.201225	-1.469519	1.150297
F	-0.174048	-0.466204	2.921679
F	1.089092	-1.445636	1.274218
O	-0.012489	0.570978	0.842378
H	-0.868427	1.160213	0.908583
H	0.367942	0.559899	-0.128157
H	-1.893688	-3.081202	-1.568445
H	3.225145	2.853182	-1.018048
H	0.543724	-2.332882	-1.784730
O	0.933540	0.571183	-1.470386
H	1.752619	1.128641	-1.414328
O	-2.076909	1.958148	0.981493
H	-2.617451	1.855133	0.144394
H	1.230226	-0.357103	-1.656955
H	-2.626393	1.647690	1.705819
O	3.135615	1.906248	-0.902304
H	3.156849	1.740296	0.063057
O	-1.344078	-2.300419	-1.478857
H	-1.384566	-2.043261	-0.542384
O	1.464468	-2.026823	-1.739665
H	1.746533	-2.249156	-0.847558
O	-3.373256	1.586862	-1.231251
H	-2.761719	1.102403	-1.844354
H	-3.664044	2.367550	-1.705304
O	-1.642593	0.307623	-2.759331
H	-1.668240	-0.628140	-2.512063
H	-0.745232	0.590712	-2.527957
O	2.879602	1.308963	1.766158
H	1.947423	1.456568	1.953452
H	2.984605	0.359941	1.876904

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	O5	1.516164
B1	F4	1.390362
B1	F2	1.409204
B1	F3	1.367649
O5	H7	1.042492
O5	H6	1.041254
H8	O19	0.959020
H9	O17	0.958173
H10	O21	0.971325
O11	H12	0.992367
O11	H15	0.992243
O13	H14	1.001765
O13	H16	0.960711
O17	H18	0.979751
O19	H20	0.971983
O21	H22	0.961690
O23	H24	0.992257
O23	H25	0.958518
O26	H28	0.968984
O26	H27	0.968221
O29	H30	0.962197
O29	H31	0.961214

Total SCF energy

	Value	Units
Total Energy	-1010.55046241	Eh
Nuclear Repulsion	1083.69087241	Eh
Electronic Energy	-2094.24133482	Eh
One Electron Energy	-3560.04284134	Eh
Two Electron Energy	1465.80150652	Eh
Potential Energy	-2015.00187569	Eh
Kinetic Energy	1004.45141328	Eh
Virial Ratio	2.00607202

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.40279	-0.32895	-0.73174
y	9.74367	-9.25538	0.48829
z	-17.16292	16.54823	-0.61470
μ [Debye]			2.72782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55046241	Eh
Dispersion correction	-0.01314629	Eh
Final Single Point Energy	-1010.4579528	Eh
Nuclear Repulsion	1083.69087241	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF258_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498068
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

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