/9H2O/7H2O-OH-H3O-BF3/gas CONF50

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF50_orca
B	0.408864	-1.190750	1.129690
F	-0.000805	-0.942194	-0.179236
F	-0.318550	-2.265756	1.656326
F	1.784008	-1.557222	1.106496
O	0.215032	0.027482	1.906731
H	0.297436	-0.142888	2.848841
H	-1.256749	1.127992	1.398669
H	0.166385	0.640372	-2.690373
O	-1.830203	1.760585	0.928103
H	-0.852294	2.506585	0.038569
O	-2.927898	-2.161750	0.272890
H	-3.429875	-2.061328	1.086930
H	-2.336686	1.220501	0.291214
H	-2.027148	-2.364767	0.560299
O	-0.564225	1.282026	-2.514168
H	-1.316740	0.759489	-2.190270
O	3.214575	-0.100822	-0.655188
H	4.156896	-0.276994	-0.643910
H	2.799666	-0.733215	-0.038586
O	-2.863427	0.157959	-1.098997
H	-2.866275	-0.733675	-0.677133
H	-3.731704	0.278479	-1.489633
O	1.917581	2.008533	0.683159
H	2.506295	1.436695	0.160713
H	1.464176	1.394347	1.286001
O	-0.116330	2.809162	-0.616185
H	0.764894	2.559777	-0.157210
H	-0.246897	2.196171	-1.468261
O	1.401462	-0.543486	-2.823232
H	2.121813	-0.314917	-2.215471
H	0.984873	-1.301441	-2.404504

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	1.393878
B1	F4	1.423327
B1	O5	1.457893
B1	F3	1.400755
O5	H6	0.960931
H7	O9	0.974913
H8	O15	0.988210
O9	H13	0.976649
H10	O26	1.030485
O11	H14	0.967042
O11	H12	0.961627
O15	H16	0.971717
O17	H18	0.958714
O17	H19	0.975842
O20	H21	0.986402
O20	H22	0.959701
O23	H24	0.972899
O23	H25	0.972738
O26	H28	1.057752
O26	H27	1.024406
O29	H30	0.969806
O29	H31	0.960924

Total SCF energy

	Value	Units
Total Energy	-1010.56324588	Eh
Nuclear Repulsion	1110.96825303	Eh
Electronic Energy	-2121.53149890	Eh
One Electron Energy	-3614.82413676	Eh
Two Electron Energy	1493.29263786	Eh
Potential Energy	-2014.95898326	Eh
Kinetic Energy	1004.39573738	Eh
Virial Ratio	2.00614052

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.58569	4.25871	-0.32699
y	11.98295	-12.50610	-0.52315
z	-8.76703	9.31960	0.55257
μ [Debye]			2.10516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56324588	Eh
Dispersion correction	-0.01368872	Eh
Final Single Point Energy	-1010.46307914	Eh
Nuclear Repulsion	1110.96825303	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF50_orca
B	0.408236	-1.189897	1.127999
F	0.001609	-0.937963	-0.181910
F	-0.322596	-2.265621	1.649559
F	1.782796	-1.558625	1.108799
O	0.212624	0.027185	1.907119
H	0.295400	-0.143641	2.848449
H	-1.257409	1.126839	1.398449
H	0.168800	0.642877	-2.688895
O	-1.829817	1.760063	0.928172
H	-0.851486	2.505700	0.039112
O	-2.925025	-2.162476	0.274977
H	-3.424836	-2.059135	1.087563
H	-2.335996	1.221362	0.289734
H	-2.024533	-2.361727	0.563879
O	-0.564273	1.282345	-2.514190
H	-1.315920	0.758736	-2.190092
O	3.212338	-0.103547	-0.655262
H	4.155259	-0.278555	-0.642656
H	2.798798	-0.732293	-0.034094
O	-2.862192	0.156016	-1.097936
H	-2.865270	-0.734541	-0.675129
H	-3.730354	0.277082	-1.487302
O	1.917458	2.008643	0.683113
H	2.507592	1.435610	0.163308
H	1.463511	1.396180	1.287892
O	-0.116113	2.808686	-0.616049
H	0.765375	2.553452	-0.161085
H	-0.252568	2.201315	-1.471183
O	1.399738	-0.542367	-2.825029
H	2.122181	-0.315136	-2.218046
H	0.984817	-1.301620	-2.406986

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	1.394517
B1	F4	1.423286
B1	O5	1.458280
B1	F3	1.401186
O5	H6	0.960279
H7	O9	0.974569
H8	O15	0.988351
O9	H13	0.976739
H10	O26	1.030442
O11	H14	0.966463
O11	H12	0.959576
O15	H16	0.971689
O17	H18	0.959107
O17	H19	0.975800
O20	H21	0.985833
O20	H22	0.959150
O23	H24	0.973048
O23	H25	0.973107
O26	H28	1.057721
O26	H27	1.024284
O29	H30	0.970560
O29	H31	0.960929

Total SCF energy

	Value	Units
Total Energy	-1010.56334714	Eh
Nuclear Repulsion	1111.23907519	Eh
Electronic Energy	-2121.80242232	Eh
One Electron Energy	-3615.35988417	Eh
Two Electron Energy	1493.55746184	Eh
Potential Energy	-2014.96416321	Eh
Kinetic Energy	1004.40081608	Eh
Virial Ratio	2.00613553

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.57267	4.25885	-0.31382
y	11.98162	-12.49873	-0.51711
z	-8.74559	9.30406	0.55847
μ [Debye]			2.09259

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56334714	Eh
Dispersion correction	-0.01369576	Eh
Final Single Point Energy	-1010.4631063	Eh
Nuclear Repulsion	1111.23907519	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF50_orca
B	0.406284	-1.186841	1.124813
F	0.008480	-0.926124	-0.187108
F	-0.332350	-2.265029	1.632984
F	1.779537	-1.559641	1.115766
O	0.206280	0.026828	1.909132
H	0.290262	-0.145595	2.849193
H	-1.257954	1.127746	1.399188
H	0.167378	0.642721	-2.694359
O	-1.829945	1.759462	0.927225
H	-0.852469	2.504225	0.036890
O	-2.917449	-2.162558	0.280383
H	-3.413885	-2.054319	1.091384
H	-2.334847	1.219739	0.288469
H	-2.017232	-2.357160	0.571630
O	-0.564580	1.283054	-2.515920
H	-1.316895	0.760546	-2.191966
O	3.209339	-0.108190	-0.652637
H	4.152288	-0.285519	-0.636856
H	2.793205	-0.736030	-0.032336
O	-2.860056	0.152816	-1.095558
H	-2.859869	-0.736510	-0.671867
H	-3.728784	0.272164	-1.482334
O	1.917333	2.008660	0.682500
H	2.504573	1.433462	0.161596
H	1.462520	1.398678	1.289806
O	-0.115932	2.806552	-0.617194
H	0.764171	2.558195	-0.155947
H	-0.246073	2.192975	-1.468508
O	1.399052	-0.537476	-2.830185
H	2.121337	-0.313062	-2.220385
H	0.984412	-1.298832	-2.415516

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	1.395478
B1	F4	1.422985
B1	O5	1.458818
B1	F3	1.402251
O5	H6	0.959426
H7	O9	0.974160
H8	O15	0.988751
O9	H13	0.976850
H10	O26	1.030395
O11	H14	0.965963
O11	H12	0.957020
O15	H16	0.971565
O17	H18	0.959608
O17	H19	0.975768
O20	H21	0.985096
O20	H22	0.958399
O23	H24	0.973162
O23	H25	0.973526
O26	H28	1.057426
O26	H27	1.024213
O29	H30	0.971552
O29	H31	0.961010

Total SCF energy

	Value	Units
Total Energy	-1010.56355394	Eh
Nuclear Repulsion	1111.84968433	Eh
Electronic Energy	-2122.41323827	Eh
One Electron Energy	-3616.56316569	Eh
Two Electron Energy	1494.14992743	Eh
Potential Energy	-2014.96881054	Eh
Kinetic Energy	1004.40525660	Eh
Virial Ratio	2.00613129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.54907	4.25640	-0.29266
y	11.95108	-12.47164	-0.52055
z	-8.70023	9.27149	0.57126
μ [Debye]			2.10059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56355394	Eh
Dispersion correction	-0.01371234	Eh
Final Single Point Energy	-1010.46312542	Eh
Nuclear Repulsion	1111.84968433	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF50_orca
B	0.404468	-1.184108	1.123901
F	0.013487	-0.917073	-0.188730
F	-0.338871	-2.264128	1.622796
F	1.776681	-1.559149	1.120811
O	0.202421	0.026741	1.911729
H	0.287574	-0.147397	2.851537
H	-1.258627	1.128429	1.400248
H	0.168370	0.643637	-2.695401
O	-1.830439	1.759067	0.926403
H	-0.851555	2.503210	0.037068
O	-2.912737	-2.162084	0.283649
H	-3.408856	-2.051289	1.095292
H	-2.334478	1.217819	0.288193
H	-2.012145	-2.356576	0.575394
O	-0.564633	1.283029	-2.516910
H	-1.316217	0.759622	-2.192844
O	3.207562	-0.110555	-0.650944
H	4.150058	-0.289695	-0.633842
H	2.789377	-0.739588	-0.033245
O	-2.858914	0.151388	-1.094574
H	-2.855751	-0.738059	-0.670756
H	-3.728788	0.268953	-1.479624
O	1.917408	2.008280	0.683125
H	2.503999	1.432292	0.162407
H	1.462771	1.399361	1.291220
O	-0.115532	2.805724	-0.617571
H	0.764913	2.554922	-0.158341
H	-0.248323	2.194596	-1.470544
O	1.400488	-0.534553	-2.834437
H	2.120168	-0.311386	-2.221361
H	0.984246	-1.296498	-2.422365

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	1.395412
B1	F4	1.422545
B1	O5	1.458647
B1	F3	1.402816
O5	H6	0.959591
H7	O9	0.974270
H8	O15	0.988926
O9	H13	0.976891
H10	O26	1.030435
O11	H14	0.966441
O11	H12	0.957692
O15	H16	0.971521
O17	H18	0.959522
O17	H19	0.975763
O20	H21	0.985265
O20	H22	0.958523
O23	H24	0.973138
O23	H25	0.973271
O26	H28	1.057674
O26	H27	1.024196
O29	H30	0.971393
O29	H31	0.961052

Total SCF energy

	Value	Units
Total Energy	-1010.56370252	Eh
Nuclear Repulsion	1112.19433076	Eh
Electronic Energy	-2122.75803328	Eh
One Electron Energy	-3617.24919225	Eh
Two Electron Energy	1494.49115896	Eh
Potential Energy	-2014.96734521	Eh
Kinetic Energy	1004.40364268	Eh
Virial Ratio	2.00613305

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.53505	4.25157	-0.28348
y	11.91819	-12.44658	-0.52840
z	-8.68332	9.25782	0.57450
μ [Debye]			2.11078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56370252	Eh
Dispersion correction	-0.01372069	Eh
Final Single Point Energy	-1010.46315078	Eh
Nuclear Repulsion	1112.19433076	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF50_orca
B	0.398289	-1.174161	1.123310
F	0.028771	-0.886702	-0.190387
F	-0.360176	-2.258949	1.593556
F	1.766478	-1.558340	1.137033
O	0.191568	0.027056	1.922446
H	0.281066	-0.153191	2.861488
H	-1.261255	1.128474	1.403342
H	0.169939	0.648500	-2.701635
O	-1.831608	1.757644	0.924851
H	-0.851326	2.499949	0.035972
O	-2.899124	-2.162483	0.292450
H	-3.396764	-2.043713	1.105138
H	-2.332928	1.213647	0.286511
H	-1.996968	-2.354167	0.587182
O	-0.565488	1.284854	-2.521149
H	-1.314269	0.758133	-2.196003
O	3.200243	-0.121535	-0.650109
H	4.142484	-0.299560	-0.630024
H	2.782855	-0.746347	-0.027865
O	-2.853989	0.144934	-1.092195
H	-2.846807	-0.744420	-0.666263
H	-3.726965	0.259970	-1.472599
O	1.918684	2.005401	0.683712
H	2.502460	1.424880	0.164987
H	1.465339	1.401832	1.296583
O	-0.115137	2.803018	-0.618526
H	0.765534	2.548785	-0.161670
H	-0.251065	2.196001	-1.474871
O	1.403831	-0.525570	-2.848391
H	2.118145	-0.307004	-2.228691
H	0.986294	-1.292019	-2.445884

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	1.394624
B1	F4	1.421170
B1	O5	1.457489
B1	F3	1.404694
O5	H6	0.960364
H7	O9	0.974736
H8	O15	0.989128
O9	H13	0.977104
H10	O26	1.030627
O11	H14	0.968243
O11	H12	0.960320
O15	H16	0.971508
O17	H18	0.959122
O17	H19	0.975597
O20	H21	0.986114
O20	H22	0.959181
O23	H24	0.973075
O23	H25	0.972331
O26	H28	1.058429
O26	H27	1.024174
O29	H30	0.970589
O29	H31	0.961142

Total SCF energy

	Value	Units
Total Energy	-1010.56406977	Eh
Nuclear Repulsion	1113.16722388	Eh
Electronic Energy	-2123.73129365	Eh
One Electron Energy	-3619.20207644	Eh
Two Electron Energy	1495.47078279	Eh
Potential Energy	-2014.96172668	Eh
Kinetic Energy	1004.39765691	Eh
Virial Ratio	2.00613941

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.47972	4.23179	-0.24793
y	11.81417	-12.35462	-0.54044
z	-8.64384	9.23096	0.58712
μ [Debye]			2.12398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56406977	Eh
Dispersion correction	-0.01373989	Eh
Final Single Point Energy	-1010.46318604	Eh
Nuclear Repulsion	1113.16722388	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF50_orca
B	0.395221	-1.164428	1.126840
F	0.040170	-0.862442	-0.186434
F	-0.374363	-2.251129	1.578379
F	1.760196	-1.556919	1.151420
O	0.185696	0.029338	1.934168
H	0.278255	-0.155880	2.872164
H	-1.263230	1.129179	1.407283
H	0.169895	0.653696	-2.707456
O	-1.832815	1.755779	0.924012
H	-0.851202	2.496547	0.036520
O	-2.892389	-2.164018	0.295230
H	-3.392715	-2.042096	1.106561
H	-2.330585	1.208256	0.285663
H	-1.989149	-2.349933	0.593860
O	-0.566980	1.287507	-2.524415
H	-1.313173	0.757677	-2.198172
O	3.196283	-0.128450	-0.649460
H	4.138063	-0.308142	-0.629128
H	2.777005	-0.755131	-0.030729
O	-2.850035	0.138911	-1.091724
H	-2.840636	-0.750130	-0.663596
H	-3.724988	0.251987	-1.468729
O	1.921123	2.003597	0.683428
H	2.500355	1.418420	0.164915
H	1.468238	1.404904	1.300693
O	-0.115350	2.800641	-0.618159
H	0.765466	2.544954	-0.163217
H	-0.252671	2.196111	-1.476600
O	1.406618	-0.518347	-2.859376
H	2.116857	-0.304951	-2.233661
H	0.988956	-1.290589	-2.467968

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	1.393537
B1	F4	1.420496
B1	O5	1.456282
B1	F3	1.406082
O5	H6	0.960578
H7	O9	0.974990
H8	O15	0.989043
O9	H13	0.977264
H10	O26	1.030804
O11	H14	0.969323
O11	H12	0.960963
O15	H16	0.971575
O17	H18	0.958985
O17	H19	0.975372
O20	H21	0.986801
O20	H22	0.959407
O23	H24	0.973035
O23	H25	0.971882
O26	H28	1.058884
O26	H27	1.023809
O29	H30	0.970307
O29	H31	0.961249

Total SCF energy

	Value	Units
Total Energy	-1010.56419644	Eh
Nuclear Repulsion	1113.60998686	Eh
Electronic Energy	-2124.17418330	Eh
One Electron Energy	-3620.09203774	Eh
Two Electron Energy	1495.91785444	Eh
Potential Energy	-2014.96164556	Eh
Kinetic Energy	1004.39744912	Eh
Virial Ratio	2.00613975

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.45199	4.22294	-0.22905
y	11.70935	-12.26848	-0.55913
z	-8.66218	9.24339	0.58120
μ [Debye]			2.13101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56419644	Eh
Dispersion correction	-0.01374688	Eh
Final Single Point Energy	-1010.46319401	Eh
Nuclear Repulsion	1113.60998686	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF50_orca
B	0.391389	-1.142587	1.141668
F	0.060249	-0.816747	-0.169227
F	-0.398647	-2.228215	1.566346
F	1.749460	-1.554433	1.181646
O	0.181082	0.038907	1.961695
H	0.278779	-0.155070	2.897559
H	-1.266934	1.130123	1.418127
H	0.167007	0.664690	-2.719576
O	-1.835054	1.750127	0.923887
H	-0.851671	2.488511	0.039802
O	-2.885144	-2.168880	0.291516
H	-3.395722	-2.048582	1.097191
H	-2.324736	1.194482	0.285843
H	-1.980811	-2.341224	0.600722
O	-0.571227	1.294129	-2.530206
H	-1.312703	0.758242	-2.202434
O	3.188937	-0.144008	-0.653242
H	4.130764	-0.322674	-0.634094
H	2.769973	-0.771401	-0.035920
O	-2.841842	0.126527	-1.093083
H	-2.831925	-0.762803	-0.662529
H	-3.719117	0.238196	-1.465648
O	1.928615	1.999341	0.680290
H	2.496684	1.403150	0.161736
H	1.478456	1.412135	1.309691
O	-0.116861	2.795720	-0.615374
H	0.764503	2.539514	-0.164259
H	-0.255086	2.195281	-1.477260
O	1.411908	-0.505186	-2.882458
H	2.112903	-0.301650	-2.243592
H	0.994942	-1.290686	-2.516478

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	1.390781
B1	F4	1.419708
B1	O5	1.453479
B1	F3	1.408225
O5	H6	0.960736
H7	O9	0.975417
H8	O15	0.988455
O9	H13	0.977563
H10	O26	1.031300
O11	H14	0.971148
O11	H12	0.961392
O15	H16	0.971800
O17	H18	0.958815
O17	H19	0.974802
O20	H21	0.988121
O20	H22	0.959628
O23	H24	0.973162
O23	H25	0.971391
O26	H28	1.059472
O26	H27	1.022716
O29	H30	0.970036
O29	H31	0.961672

Total SCF energy

	Value	Units
Total Energy	-1010.56417437	Eh
Nuclear Repulsion	1113.90248007	Eh
Electronic Energy	-2124.46665444	Eh
One Electron Energy	-3620.70413048	Eh
Two Electron Energy	1496.23747604	Eh
Potential Energy	-2014.96397823	Eh
Kinetic Energy	1004.39980386	Eh
Virial Ratio	2.00613737

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.41451	4.20541	-0.20911
y	11.48517	-12.08173	-0.59655
z	-8.77991	9.33750	0.55759
μ [Debye]			2.14253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56417437	Eh
Dispersion correction	-0.01374355	Eh
Final Single Point Energy	-1010.46316822	Eh
Nuclear Repulsion	1113.90248007	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF50_orca
B	0.392234	-1.125686	1.159915
F	0.071855	-0.791479	-0.148916
F	-0.410246	-2.203864	1.580056
F	1.745096	-1.554005	1.203681
O	0.188163	0.052125	1.983364
H	0.286593	-0.145686	2.917991
H	-1.268250	1.129442	1.428029
H	0.162127	0.672989	-2.727029
O	-1.836050	1.743913	0.926694
H	-0.853260	2.481396	0.044981
O	-2.886634	-2.175548	0.276952
H	-3.410142	-2.065059	1.075027
H	-2.319387	1.183112	0.288208
H	-1.983383	-2.335477	0.597338
O	-0.575886	1.299742	-2.532310
H	-1.314418	0.759875	-2.203860
O	3.184210	-0.154888	-0.659722
H	4.126778	-0.330449	-0.644798
H	2.768732	-0.782685	-0.041358
O	-2.836121	0.118645	-1.096951
H	-2.830887	-0.771855	-0.667056
H	-3.712889	0.233208	-1.469398
O	1.936799	1.997539	0.675699
H	2.494884	1.393090	0.155652
H	1.489795	1.418869	1.315121
O	-0.119492	2.792192	-0.610511
H	0.762740	2.537737	-0.162526
H	-0.256822	2.194230	-1.474093
O	1.413344	-0.498214	-2.896496
H	2.109574	-0.303476	-2.249698
H	0.999201	-1.294781	-2.551621

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	1.388300
B1	F4	1.419721
B1	O5	1.451534
B1	F3	1.408176
O5	H6	0.960388
H7	O9	0.975350
H8	O15	0.987622
O9	H13	0.977638
H10	O26	1.031833
O11	H14	0.971641
O11	H12	0.960829
O15	H16	0.971990
O17	H18	0.958895
O17	H19	0.974231
O20	H21	0.988852
O20	H22	0.959460
O23	H25	0.971356
O23	H24	0.973276
O26	H28	1.059336
O26	H27	1.021651
O29	H30	0.970055
O29	H31	0.961755

Total SCF energy

	Value	Units
Total Energy	-1010.56392834	Eh
Nuclear Repulsion	1113.49647004	Eh
Electronic Energy	-2124.06039838	Eh
One Electron Energy	-3619.92855980	Eh
Two Electron Energy	1495.86816142	Eh
Potential Energy	-2014.97147858	Eh
Kinetic Energy	1004.40755024	Eh
Virial Ratio	2.00612936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.41790	4.19670	-0.22121
y	11.32086	-11.94752	-0.62666
z	-8.95557	9.47651	0.52094
μ [Debye]			2.14630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56392834	Eh
Dispersion correction	-0.01372355	Eh
Final Single Point Energy	-1010.46314321	Eh
Nuclear Repulsion	1113.49647004	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF50_orca
B	0.394457	-1.111694	1.178624
F	0.077983	-0.777522	-0.130663
F	-0.421847	-2.175540	1.607047
F	1.742053	-1.559364	1.220118
O	0.206692	0.070923	1.999269
H	0.300717	-0.127074	2.933466
H	-1.265887	1.128347	1.438750
H	0.155789	0.677243	-2.729651
O	-1.835311	1.736546	0.932750
H	-0.855328	2.474282	0.052262
O	-2.888265	-2.185193	0.253381
H	-3.428401	-2.091254	1.040773
H	-2.313833	1.172084	0.294202
H	-1.989794	-2.333777	0.588691
O	-0.581079	1.302836	-2.530665
H	-1.318609	0.761491	-2.202298
O	3.178577	-0.166161	-0.668566
H	4.122852	-0.335143	-0.658103
H	2.771170	-0.788306	-0.039773
O	-2.831740	0.115054	-1.102084
H	-2.832562	-0.778086	-0.677812
H	-3.706033	0.235788	-1.477135
O	1.945677	1.999038	0.668799
H	2.495145	1.388407	0.146902
H	1.503289	1.427182	1.318101
O	-0.123157	2.789083	-0.604066
H	0.760829	2.538759	-0.159073
H	-0.258938	2.192553	-1.467718
O	1.410560	-0.496513	-2.904699
H	2.103668	-0.308346	-2.251891
H	0.999715	-1.300648	-2.576549

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	1.387825
B1	F4	1.420614
B1	O5	1.451653
B1	F3	1.407717
O5	H6	0.959566
H7	O9	0.974775
H8	O15	0.986882
O9	H13	0.977417
H10	O26	1.032444
O11	H14	0.970443
O11	H12	0.959457
O15	H16	0.972024
O17	H18	0.959333
O17	H19	0.973871
O20	H21	0.988790
O20	H22	0.958972
O23	H25	0.971761
O23	H24	0.973222
O26	H28	1.058385
O26	H27	1.020839
O29	H30	0.970548
O29	H31	0.960786

Total SCF energy

	Value	Units
Total Energy	-1010.56365950	Eh
Nuclear Repulsion	1112.89286950	Eh
Electronic Energy	-2123.45652900	Eh
One Electron Energy	-3618.76059720	Eh
Two Electron Energy	1495.30406820	Eh
Potential Energy	-2014.97786513	Eh
Kinetic Energy	1004.41420563	Eh
Virial Ratio	2.00612243

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.42252	4.17517	-0.24736
y	11.19918	-11.84669	-0.64751
z	-9.13735	9.63233	0.49498
μ [Debye]			2.16495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5636595	Eh
Dispersion correction	-0.01370134	Eh
Final Single Point Energy	-1010.46315324	Eh
Nuclear Repulsion	1112.8928695	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF50_orca
B	0.394457	-1.111694	1.178624
F	0.077983	-0.777522	-0.130663
F	-0.421847	-2.175540	1.607047
F	1.742053	-1.559364	1.220118
O	0.206692	0.070923	1.999269
H	0.300717	-0.127074	2.933466
H	-1.265887	1.128347	1.438750
H	0.155789	0.677243	-2.729651
O	-1.835311	1.736546	0.932750
H	-0.855328	2.474282	0.052262
O	-2.888265	-2.185193	0.253381
H	-3.428401	-2.091254	1.040773
H	-2.313833	1.172084	0.294202
H	-1.989794	-2.333777	0.588691
O	-0.581079	1.302836	-2.530665
H	-1.318609	0.761491	-2.202298
O	3.178577	-0.166161	-0.668566
H	4.122852	-0.335143	-0.658103
H	2.771170	-0.788306	-0.039773
O	-2.831740	0.115054	-1.102084
H	-2.832562	-0.778086	-0.677812
H	-3.706033	0.235788	-1.477135
O	1.945677	1.999038	0.668799
H	2.495145	1.388407	0.146902
H	1.503289	1.427182	1.318101
O	-0.123157	2.789083	-0.604066
H	0.760829	2.538759	-0.159073
H	-0.258938	2.192553	-1.467718
O	1.410560	-0.496513	-2.904699
H	2.103668	-0.308346	-2.251891
H	0.999715	-1.300648	-2.576549

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	1.387825
B1	F4	1.420614
B1	O5	1.451653
B1	F3	1.407717
O5	H6	0.959566
H7	O9	0.974775
H8	O15	0.986882
O9	H13	0.977417
H10	O26	1.032444
O11	H14	0.970443
O11	H12	0.959457
O15	H16	0.972024
O17	H18	0.959333
O17	H19	0.973871
O20	H21	0.988790
O20	H22	0.958972
O23	H25	0.971761
O23	H24	0.973222
O26	H28	1.058385
O26	H27	1.020839
O29	H30	0.970548
O29	H31	0.960786

Total SCF energy

	Value	Units
Total Energy	-1010.56366535	Eh
Nuclear Repulsion	1112.89286950	Eh
Electronic Energy	-2123.45653485	Eh
One Electron Energy	-3618.76065594	Eh
Two Electron Energy	1495.30412109	Eh
Potential Energy	-2014.97834751	Eh
Kinetic Energy	1004.41468216	Eh
Virial Ratio	2.00612196

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.42252	4.17492	-0.24760
y	11.19918	-11.84636	-0.64718
z	-9.13735	9.63243	0.49508
μ [Debye]			2.16465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56366535	Eh
Dispersion correction	-0.01370134	Eh
Final Single Point Energy	-1010.46315909	Eh
Nuclear Repulsion	1112.8928695	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF50_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497740
Program:	Orca 5.0.4 - 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