/9H2O/7H2O-OH-H3O-BF3/gas CONF24

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF24_orca
B	1.372593	-0.830006	0.548875
F	1.739367	-0.134989	1.739715
F	1.271712	-2.188152	0.841016
F	0.142830	-0.337684	0.118127
O	2.328599	-0.560611	-0.523450
H	3.197840	-0.926374	-0.343683
H	-1.441364	1.727615	1.440967
H	0.581314	-2.394333	-2.432212
O	-1.938319	2.017667	0.657500
H	-1.068939	2.219287	-0.569180
O	-0.611385	0.712996	2.851800
H	0.278575	0.479177	2.534092
H	-2.463395	1.233689	0.405277
H	-0.515828	0.994467	3.763424
O	0.799368	-1.512089	-2.742837
H	1.430635	-1.176374	-2.083933
O	1.976995	2.082340	-1.099833
H	2.287838	2.557272	-0.326455
H	2.200719	1.139946	-0.937823
O	-2.944108	-0.452291	-0.195558
H	-3.875588	-0.677377	-0.231243
H	-2.552025	-1.000344	0.529747
O	-1.344993	0.135228	-2.517339
H	-0.587380	-0.486159	-2.640763
H	-1.905730	-0.244684	-1.817753
O	-0.578789	2.235383	-1.473549
H	0.419893	2.198683	-1.320836
H	-0.883811	1.346887	-1.984727
O	-1.890260	-1.734281	1.910507
H	-1.531607	-0.965990	2.382570
H	-1.108872	-2.217404	1.624215

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	1.392926
B1	O5	1.461644
B1	F3	1.392869
B1	F2	1.426770
O5	H6	0.960041
H7	O9	0.972067
H8	O15	0.960411
O9	H13	0.976700
H10	O26	1.028781
O11	H12	0.973467
O11	H14	0.958862
O15	H16	0.972295
O17	H18	0.959321
O17	H19	0.982042
O20	H22	0.990030
O20	H21	0.958954
O23	H25	0.973745
O23	H24	0.987589
O26	H27	1.010957
O26	H28	1.069470
O29	H30	0.970436
O29	H31	0.962257

Total SCF energy

	Value	Units
Total Energy	-1010.56288345	Eh
Nuclear Repulsion	1123.65604064	Eh
Electronic Energy	-2134.21892410	Eh
One Electron Energy	-3640.59105384	Eh
Two Electron Energy	1506.37212975	Eh
Potential Energy	-2014.95702716	Eh
Kinetic Energy	1004.39414371	Eh
Virial Ratio	2.00614175

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.08879	11.23109	0.14231
y	7.23043	-7.26700	-0.03657
z	-5.14280	6.41875	1.27595
μ [Debye]			3.26464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56288345	Eh
Dispersion correction	-0.01384769	Eh
Final Single Point Energy	-1010.46324051	Eh
Nuclear Repulsion	1123.65604064	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF24_orca
B	1.372241	-0.828968	0.549696
F	1.739591	-0.130374	1.738275
F	1.273070	-2.186725	0.845422
F	0.142337	-0.338842	0.117991
O	2.326938	-0.561493	-0.524728
H	3.196663	-0.926541	-0.345425
H	-1.440387	1.727176	1.439521
H	0.580878	-2.394437	-2.434824
O	-1.938175	2.017640	0.656905
H	-1.071762	2.222236	-0.572023
O	-0.612009	0.713545	2.851889
H	0.278050	0.479010	2.535192
H	-2.462568	1.233202	0.404850
H	-0.516716	0.994861	3.763564
O	0.798339	-1.512684	-2.743836
H	1.429593	-1.177902	-2.084664
O	1.978592	2.083543	-1.099058
H	2.286172	2.553544	-0.321103
H	2.201082	1.140208	-0.940939
O	-2.944535	-0.452864	-0.194564
H	-3.876062	-0.677997	-0.229257
H	-2.551305	-1.001236	0.530135
O	-1.345340	0.136210	-2.518662
H	-0.589046	-0.486755	-2.643367
H	-1.905763	-0.243734	-1.818901
O	-0.577162	2.235140	-1.473871
H	0.420921	2.199606	-1.316252
H	-0.879086	1.345224	-1.983562
O	-1.889607	-1.735095	1.910526
H	-1.531641	-0.966673	2.383156
H	-1.107419	-2.217323	1.624596

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	1.392572
B1	O5	1.461977
B1	F3	1.393123
B1	F2	1.426779
O5	H6	0.960120
H7	O9	0.971931
H8	O15	0.959305
O9	H13	0.976659
H10	O26	1.028652
O11	H12	0.973401
O11	H14	0.958838
O15	H16	0.972146
O17	H18	0.959542
O17	H19	0.982031
O20	H22	0.990217
O20	H21	0.958974
O23	H25	0.973703
O23	H24	0.987733
O26	H27	1.011077
O26	H28	1.069062
O29	H30	0.970562
O29	H31	0.962350

Total SCF energy

	Value	Units
Total Energy	-1010.56286551	Eh
Nuclear Repulsion	1123.57292307	Eh
Electronic Energy	-2134.13578858	Eh
One Electron Energy	-3640.41775869	Eh
Two Electron Energy	1506.28197011	Eh
Potential Energy	-2014.95799498	Eh
Kinetic Energy	1004.39512947	Eh
Virial Ratio	2.00614075

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.09105	11.23185	0.14081
y	7.21454	-7.25546	-0.04091
z	-5.14815	6.42556	1.27741
μ [Debye]			3.26824

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56286551	Eh
Dispersion correction	-0.01384615	Eh
Final Single Point Energy	-1010.4632635	Eh
Nuclear Repulsion	1123.57292307	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF24_orca
B	1.371722	-0.827138	0.549918
F	1.739757	-0.123699	1.735486
F	1.274017	-2.184109	0.850912
F	0.141638	-0.339399	0.117230
O	2.325293	-0.563116	-0.526859
H	3.195295	-0.927696	-0.347737
H	-1.442242	1.728023	1.440006
H	0.579908	-2.395582	-2.438476
O	-1.938546	2.018095	0.656377
H	-1.067557	2.219116	-0.570300
O	-0.612924	0.713264	2.852318
H	0.277631	0.481332	2.535249
H	-2.462385	1.233205	0.404512
H	-0.517528	0.995401	3.763731
O	0.797645	-1.513920	-2.745694
H	1.427787	-1.179849	-2.085212
O	1.979773	2.084090	-1.096223
H	2.282677	2.548558	-0.312833
H	2.201415	1.139965	-0.942148
O	-2.944240	-0.453622	-0.193202
H	-3.875987	-0.678030	-0.227118
H	-2.550788	-1.002309	0.531305
O	-1.344609	0.137132	-2.520252
H	-0.588641	-0.486198	-2.645476
H	-1.904903	-0.243540	-1.820839
O	-0.575995	2.235247	-1.473378
H	0.422877	2.200707	-1.319486
H	-0.879682	1.347443	-1.984830
O	-1.888527	-1.736598	1.910796
H	-1.531696	-0.967834	2.383841
H	-1.105307	-2.217430	1.625097

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	1.392198
B1	O5	1.462345
B1	F3	1.393382
B1	F2	1.426831
O5	H6	0.960160
H7	O9	0.971871
H8	O15	0.958708
O9	H13	0.976676
H10	O26	1.028321
O11	H12	0.973352
O11	H14	0.958841
O15	H16	0.972069
O17	H18	0.959782
O17	H19	0.981955
O20	H22	0.990339
O20	H21	0.958990
O23	H25	0.973663
O23	H24	0.987780
O26	H27	1.011247
O26	H28	1.068646
O29	H30	0.970617
O29	H31	0.962422

Total SCF energy

	Value	Units
Total Energy	-1010.56284306	Eh
Nuclear Repulsion	1123.53200789	Eh
Electronic Energy	-2134.09485095	Eh
One Electron Energy	-3640.33099311	Eh
Two Electron Energy	1506.23614216	Eh
Potential Energy	-2014.95778074	Eh
Kinetic Energy	1004.39493768	Eh
Virial Ratio	2.00614092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.09257	11.23146	0.13888
y	7.19097	-7.23452	-0.04355
z	-5.15299	6.42843	1.27544
μ [Debye]			3.26295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56284306	Eh
Dispersion correction	-0.01384522	Eh
Final Single Point Energy	-1010.46327171	Eh
Nuclear Repulsion	1123.53200789	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF24_orca
B	1.370802	-0.823477	0.548505
F	1.739599	-0.113718	1.730235
F	1.273397	-2.179002	0.856521
F	0.140576	-0.337725	0.114809
O	2.324036	-0.565145	-0.530234
H	3.193624	-0.930349	-0.350598
H	-1.442738	1.728060	1.439825
H	0.578033	-2.398407	-2.443875
O	-1.938495	2.017472	0.655549
H	-1.067039	2.220340	-0.571140
O	-0.614223	0.712985	2.853485
H	0.276826	0.484711	2.535071
H	-2.462212	1.232200	0.404237
H	-0.518494	0.995826	3.764680
O	0.796937	-1.515243	-2.748050
H	1.425714	-1.182713	-2.085285
O	1.981000	2.083853	-1.091661
H	2.279574	2.542617	-0.303241
H	2.202584	1.139153	-0.941701
O	-2.943363	-0.454753	-0.191624
H	-3.875364	-0.678171	-0.224472
H	-2.549958	-1.003595	0.532734
O	-1.343406	0.137776	-2.521961
H	-0.587843	-0.485863	-2.647087
H	-1.904183	-0.243420	-1.823395
O	-0.573723	2.235434	-1.473207
H	0.424868	2.198912	-1.317801
H	-0.879642	1.349650	-1.985948
O	-1.886948	-1.738385	1.911642
H	-1.531013	-0.969488	2.384947
H	-1.103052	-2.218018	1.625806

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	1.391942
B1	O5	1.462555
B1	F3	1.393488
B1	F2	1.426974
O5	H6	0.960118
H7	O9	0.971917
H8	O15	0.959385
O9	H13	0.976775
H10	O26	1.028257
O11	H12	0.973378
O11	H14	0.958874
O15	H16	0.972211
O17	H18	0.959800
O17	H19	0.981858
O20	H22	0.990298
O20	H21	0.958968
O23	H25	0.973538
O23	H24	0.987653
O26	H27	1.011271
O26	H28	1.068224
O29	H30	0.970520
O29	H31	0.962415

Total SCF energy

	Value	Units
Total Energy	-1010.56286743	Eh
Nuclear Repulsion	1123.64332503	Eh
Electronic Energy	-2134.20619246	Eh
One Electron Energy	-3640.55377327	Eh
Two Electron Energy	1506.34758081	Eh
Potential Energy	-2014.95638331	Eh
Kinetic Energy	1004.39351589	Eh
Virial Ratio	2.00614236

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.09223	11.22717	0.13494
y	7.14559	-7.19558	-0.05000
z	-5.14382	6.42027	1.27645
μ [Debye]			3.26503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56286743	Eh
Dispersion correction	-0.01384748	Eh
Final Single Point Energy	-1010.46328095	Eh
Nuclear Repulsion	1123.64332503	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF24_orca
B	1.368335	-0.815060	0.544952
F	1.739075	-0.091997	1.718558
F	1.270727	-2.167425	0.866742
F	0.137887	-0.332930	0.109065
O	2.320739	-0.568729	-0.537492
H	3.189101	-0.936258	-0.356877
H	-1.445614	1.729703	1.440117
H	0.573965	-2.403843	-2.454618
O	-1.939329	2.016637	0.653551
H	-1.063669	2.218082	-0.571024
O	-0.616673	0.714138	2.855480
H	0.274820	0.490050	2.535353
H	-2.460586	1.229551	0.402166
H	-0.520823	0.996306	3.766915
O	0.794663	-1.517771	-2.752315
H	1.422339	-1.189053	-2.086069
O	1.983042	2.083971	-1.080898
H	2.273068	2.529107	-0.281292
H	2.204517	1.137311	-0.942796
O	-2.942481	-0.456681	-0.188610
H	-3.874553	-0.680068	-0.218042
H	-2.546831	-1.005524	0.534369
O	-1.342363	0.139164	-2.525683
H	-0.587838	-0.485180	-2.652440
H	-1.902104	-0.242783	-1.827170
O	-0.569427	2.234902	-1.472513
H	0.429128	2.199263	-1.315534
H	-0.872987	1.349739	-1.985759
O	-1.883156	-1.741422	1.913431
H	-1.528969	-0.972502	2.387686
H	-1.098132	-2.219153	1.627635

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	1.391564
B1	O5	1.462682
B1	F3	1.393545
B1	F2	1.427452
O5	H6	0.960079
H7	O9	0.971994
H8	O15	0.960445
O9	H13	0.976938
H10	O26	1.028222
O11	H12	0.973374
O11	H14	0.958916
O15	H16	0.972582
O17	H18	0.960016
O17	H19	0.981982
O20	H22	0.990185
O20	H21	0.958919
O23	H25	0.973198
O23	H24	0.987512
O26	H27	1.011447
O26	H28	1.067279
O29	H30	0.970363
O29	H31	0.962377

Total SCF energy

	Value	Units
Total Energy	-1010.56294269	Eh
Nuclear Repulsion	1123.98620379	Eh
Electronic Energy	-2134.54914648	Eh
One Electron Energy	-3641.23323164	Eh
Two Electron Energy	1506.68408516	Eh
Potential Energy	-2014.95301370	Eh
Kinetic Energy	1004.39007101	Eh
Virial Ratio	2.00614589

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.07523	11.21372	0.13850
y	7.03293	-7.10897	-0.07604
z	-5.11645	6.39734	1.28088
μ [Debye]			3.28043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56294269	Eh
Dispersion correction	-0.01385648	Eh
Final Single Point Energy	-1010.46328835	Eh
Nuclear Repulsion	1123.98620379	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF24_orca
B	1.365913	-0.809461	0.542610
F	1.738276	-0.077913	1.710815
F	1.267749	-2.159552	0.872904
F	0.135266	-0.329651	0.105111
O	2.317359	-0.571000	-0.542176
H	3.184708	-0.940850	-0.361057
H	-1.447211	1.730336	1.439944
H	0.571868	-2.406206	-2.460361
O	-1.940023	2.015519	0.652316
H	-1.063947	2.218551	-0.571270
O	-0.618019	0.714345	2.857240
H	0.273792	0.496091	2.534144
H	-2.459136	1.227057	0.400482
H	-0.521371	0.996217	3.768644
O	0.794045	-1.520349	-2.755399
H	1.420993	-1.193486	-2.087497
O	1.984992	2.083813	-1.074003
H	2.268559	2.518837	-0.266379
H	2.206517	1.135583	-0.945789
O	-2.941322	-0.458187	-0.187414
H	-3.873656	-0.680898	-0.214508
H	-2.544839	-1.006818	0.535092
O	-1.340321	0.139901	-2.527653
H	-0.586771	-0.485713	-2.654556
H	-1.900903	-0.241953	-1.829921
O	-0.566652	2.235178	-1.471309
H	0.431452	2.197232	-1.310263
H	-0.870548	1.351434	-1.985833
O	-1.879676	-1.743568	1.914635
H	-1.527958	-0.973715	2.389266
H	-1.093265	-2.219218	1.629167

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	1.391444
B1	O5	1.462489
B1	F3	1.393369
B1	F2	1.427767
O5	H6	0.960150
H7	O9	0.971880
H8	O15	0.959767
O9	H13	0.977021
H10	O26	1.028421
O11	H12	0.973320
O11	H14	0.958880
O15	H16	0.972623
O17	H18	0.960163
O17	H19	0.982167
O20	H22	0.990055
O20	H21	0.958948
O23	H25	0.973085
O23	H24	0.987590
O26	H27	1.011725
O26	H28	1.066814
O29	H30	0.970388
O29	H31	0.962381

Total SCF energy

	Value	Units
Total Energy	-1010.56301779	Eh
Nuclear Repulsion	1124.31471157	Eh
Electronic Energy	-2134.87772935	Eh
One Electron Energy	-3641.88455497	Eh
Two Electron Energy	1507.00682561	Eh
Potential Energy	-2014.95498728	Eh
Kinetic Energy	1004.39196950	Eh
Virial Ratio	2.00614406

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.06073	11.19800	0.13727
y	6.96198	-7.05195	-0.08997
z	-5.09721	6.38177	1.28456
μ [Debye]			3.29163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56301779	Eh
Dispersion correction	-0.01386545	Eh
Final Single Point Energy	-1010.4632877	Eh
Nuclear Repulsion	1124.31471157	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF24_orca
B	1.365242	-0.809683	0.542050
F	1.737990	-0.079085	1.710435
F	1.266364	-2.159476	0.872044
F	0.134562	-0.329228	0.104953
O	2.316681	-0.571294	-0.542360
H	3.183651	-0.942014	-0.361100
H	-1.447931	1.730924	1.439889
H	0.572096	-2.405689	-2.458883
O	-1.940578	2.014983	0.651884
H	-1.065050	2.219206	-0.571127
O	-0.617067	0.716016	2.856825
H	0.274109	0.494602	2.534656
H	-2.459737	1.226273	0.400845
H	-0.520641	0.995773	3.768872
O	0.794487	-1.520973	-2.755426
H	1.420992	-1.193143	-2.087823
O	1.984853	2.083243	-1.073632
H	2.268156	2.519114	-0.267156
H	2.206473	1.135535	-0.944476
O	-2.940668	-0.458130	-0.188254
H	-3.873014	-0.680877	-0.215319
H	-2.544095	-1.007075	0.533898
O	-1.339790	0.139727	-2.527207
H	-0.586088	-0.485712	-2.654458
H	-1.900421	-0.242357	-1.829524
O	-0.567133	2.235588	-1.471113
H	0.430898	2.197302	-1.309395
H	-0.870559	1.351496	-1.985420
O	-1.878688	-1.742497	1.914790
H	-1.526775	-0.972592	2.389251
H	-1.092445	-2.218394	1.629283

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	1.391569
B1	O5	1.462194
B1	F3	1.393059
B1	F2	1.427529
O5	H6	0.960170
H7	O9	0.971773
H8	O15	0.959228
O9	H13	0.977042
H10	O26	1.028671
O11	H12	0.973145
O11	H14	0.958849
O15	H16	0.972458
O17	H18	0.959504
O17	H19	0.981808
O20	H22	0.990007
O20	H21	0.958967
O23	H25	0.973168
O23	H24	0.987640
O26	H27	1.011773
O26	H28	1.066863
O29	H30	0.970417
O29	H31	0.962377

Total SCF energy

	Value	Units
Total Energy	-1010.56306061	Eh
Nuclear Repulsion	1124.46165391	Eh
Electronic Energy	-2135.02471452	Eh
One Electron Energy	-3642.17596153	Eh
Two Electron Energy	1507.15124701	Eh
Potential Energy	-2014.95838242	Eh
Kinetic Energy	1004.39532181	Eh
Virial Ratio	2.00614075

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.05536	11.19129	0.13593
y	6.96263	-7.05372	-0.09109
z	-5.09053	6.37887	1.28834
μ [Debye]			3.30100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56306061	Eh
Dispersion correction	-0.0138686	Eh
Final Single Point Energy	-1010.46328764	Eh
Nuclear Repulsion	1124.46165391	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF24_orca
B	1.364989	-0.810295	0.542068
F	1.737605	-0.080195	1.710715
F	1.265921	-2.160133	0.871803
F	0.134400	-0.329600	0.104916
O	2.316474	-0.571609	-0.542213
H	3.183332	-0.942552	-0.360960
H	-1.447940	1.730999	1.439639
H	0.572073	-2.405741	-2.458722
O	-1.940874	2.015028	0.651807
H	-1.065368	2.219029	-0.570835
O	-0.616900	0.715888	2.857184
H	0.274353	0.496452	2.533623
H	-2.459495	1.226047	0.400406
H	-0.519622	0.996033	3.769021
O	0.794515	-1.520901	-2.755300
H	1.421142	-1.193187	-2.087763
O	1.984701	2.083627	-1.073242
H	2.267152	2.518333	-0.265605
H	2.205835	1.135639	-0.945219
O	-2.940328	-0.458280	-0.188553
H	-3.872607	-0.681291	-0.215665
H	-2.543596	-1.006945	0.533716
O	-1.339729	0.139878	-2.527175
H	-0.586097	-0.485555	-2.654660
H	-1.900164	-0.242240	-1.829343
O	-0.567532	2.235771	-1.470989
H	0.430526	2.198023	-1.309632
H	-0.870230	1.351380	-1.985140
O	-1.878259	-1.742297	1.914911
H	-1.526641	-0.971956	2.388861
H	-1.091767	-2.217784	1.629362

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	1.391589
B1	O5	1.462176
B1	F3	1.393055
B1	F2	1.427454
O5	H6	0.960153
H7	O9	0.971769
H8	O15	0.959365
O9	H13	0.977068
H10	O26	1.028785
O11	H12	0.973230
O11	H14	0.958849
O15	H16	0.972452
O17	H18	0.959701
O17	H19	0.981820
O20	H22	0.990001
O20	H21	0.958965
O23	H25	0.973176
O23	H24	0.987613
O26	H27	1.011722
O26	H28	1.066829
O29	H30	0.970407
O29	H31	0.962391

Total SCF energy

	Value	Units
Total Energy	-1010.56307158	Eh
Nuclear Repulsion	1124.47152510	Eh
Electronic Energy	-2135.03459668	Eh
One Electron Energy	-3642.19258622	Eh
Two Electron Energy	1507.15798953	Eh
Potential Energy	-2014.95825336	Eh
Kinetic Energy	1004.39518178	Eh
Virial Ratio	2.00614090

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.05185	11.18868	0.13683
y	6.96947	-7.05841	-0.08894
z	-5.09223	6.37869	1.28646
μ [Debye]			3.29613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56307158	Eh
Dispersion correction	-0.01386962	Eh
Final Single Point Energy	-1010.46328794	Eh
Nuclear Repulsion	1124.4715251	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF24_orca
B	1.364989	-0.810295	0.542068
F	1.737605	-0.080195	1.710715
F	1.265921	-2.160133	0.871803
F	0.134400	-0.329600	0.104916
O	2.316474	-0.571609	-0.542213
H	3.183332	-0.942552	-0.360960
H	-1.447940	1.730999	1.439639
H	0.572073	-2.405741	-2.458722
O	-1.940874	2.015028	0.651807
H	-1.065368	2.219029	-0.570835
O	-0.616900	0.715888	2.857184
H	0.274353	0.496452	2.533623
H	-2.459495	1.226047	0.400406
H	-0.519622	0.996033	3.769021
O	0.794515	-1.520901	-2.755300
H	1.421142	-1.193187	-2.087763
O	1.984701	2.083627	-1.073242
H	2.267152	2.518333	-0.265605
H	2.205835	1.135639	-0.945219
O	-2.940328	-0.458280	-0.188553
H	-3.872607	-0.681291	-0.215665
H	-2.543596	-1.006945	0.533716
O	-1.339729	0.139878	-2.527175
H	-0.586097	-0.485555	-2.654660
H	-1.900164	-0.242240	-1.829343
O	-0.567532	2.235771	-1.470989
H	0.430526	2.198023	-1.309632
H	-0.870230	1.351380	-1.985140
O	-1.878259	-1.742297	1.914911
H	-1.526641	-0.971956	2.388861
H	-1.091767	-2.217784	1.629362

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	1.391589
B1	O5	1.462176
B1	F3	1.393055
B1	F2	1.427454
O5	H6	0.960153
H7	O9	0.971769
H8	O15	0.959365
O9	H13	0.977068
H10	O26	1.028785
O11	H12	0.973230
O11	H14	0.958849
O15	H16	0.972452
O17	H18	0.959701
O17	H19	0.981820
O20	H22	0.990001
O20	H21	0.958965
O23	H25	0.973176
O23	H24	0.987613
O26	H27	1.011722
O26	H28	1.066829
O29	H30	0.970407
O29	H31	0.962391

Total SCF energy

	Value	Units
Total Energy	-1010.56306802	Eh
Nuclear Repulsion	1124.47152510	Eh
Electronic Energy	-2135.03459312	Eh
One Electron Energy	-3642.19267632	Eh
Two Electron Energy	1507.15808320	Eh
Potential Energy	-2014.95815626	Eh
Kinetic Energy	1004.39508824	Eh
Virial Ratio	2.00614099

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.05185	11.18855	0.13671
y	6.96947	-7.05851	-0.08904
z	-5.09223	6.37883	1.28661
μ [Debye]			3.29648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56306802	Eh
Dispersion correction	-0.01386962	Eh
Final Single Point Energy	-1010.46328437	Eh
Nuclear Repulsion	1124.4715251	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497700
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 )

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