/15H2O/14H2OBF3OH/gas CONF1

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF1_orca
B	0.522184	0.922595	-1.324901
F	1.198779	0.178966	-2.312790
F	1.211861	2.128201	-1.089977
F	-0.763963	1.262941	-1.846202
O	0.401329	0.200126	-0.084948
H	-3.839847	1.803762	-0.365171
H	3.480809	-1.836640	-0.088219
O	-0.524044	-2.611812	-2.566513
H	0.040501	-1.944235	-2.967960
O	0.666044	3.011930	2.030636
H	-0.173799	2.524991	2.053540
H	-0.132354	-2.735193	-1.676928
H	0.807064	3.178964	1.094533
O	-3.133823	2.449182	-0.154745
H	-2.528868	2.419436	-0.901602
O	3.084382	-2.315403	0.676308
H	3.083483	-1.671455	1.391338
O	0.003516	-0.616081	3.577844
H	-0.635221	0.039407	3.275974
H	0.839003	-0.328112	3.182692
O	-2.545063	-0.985862	-1.715292
H	-1.958719	-1.677505	-2.093515
H	-2.014202	-0.181936	-1.780111
O	3.954790	-0.803831	-1.401641
H	3.137724	-0.641727	-1.884207
H	4.138503	0.054850	-0.969270
O	-1.517536	1.156073	1.602236
H	-2.140143	1.702107	1.066355
H	-0.871943	0.794512	0.955509
O	0.483672	-2.450199	-0.039115
H	1.432920	-2.544473	0.212488
H	-0.053620	-2.705670	0.755365
O	-3.081830	-1.214141	1.038761
H	-2.629260	-0.423592	1.377364
H	-2.798581	-1.266521	0.103969
O	2.172618	0.638328	1.937875
H	1.604058	0.419581	1.167273
H	1.827856	1.516066	2.192113
O	-0.996883	-2.842508	2.141244
H	-1.843872	-2.460822	1.855981
H	-0.619299	-2.174489	2.742541
O	4.023647	1.605444	-0.042323
H	3.317660	2.036903	-0.534194
H	3.572659	1.287123	0.757646
O	-4.914186	0.368616	-0.669287
H	-4.690179	-0.153633	0.113626
H	0.367420	-0.789640	-0.153539
H	-4.439564	-0.105403	-1.364658

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.409500
B1	F3	1.408662
B1	O5	1.440157
B1	F4	1.428903
O5	H47	0.992719
H6	O14	0.979447
H7	O16	0.985327
O8	H12	0.979799
O8	H9	0.962045
O10	H13	0.961289
O10	H11	0.971067
O14	H15	0.961588
O16	H17	0.962257
O18	H20	0.968044
O18	H19	0.963730
O21	H22	0.982457
O21	H23	0.965563
O24	H25	0.962676
O24	H26	0.978789
O27	H29	0.982737
O27	H28	0.986388
O30	H31	0.986541
O30	H32	0.992546
O33	H34	0.971823
O33	H35	0.978167
O36	H37	0.982313
O36	H38	0.976689
O39	H40	0.971828
O39	H41	0.974873
O42	H44	0.971941
O42	H43	0.962555
O45	H46	0.967407
O45	H48	0.966178

Total SCF energy

	Value	Units
Total Energy	-1467.79741714	Eh
Nuclear Repulsion	2131.98884761	Eh
Electronic Energy	-3599.78626475	Eh
One Electron Energy	-6303.65590202	Eh
Two Electron Energy	2703.86963728	Eh
Potential Energy	-2926.61343831	Eh
Kinetic Energy	1458.81602117	Eh
Virial Ratio	2.00615663

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.60939	5.34168	-0.26770
y	-9.66567	10.53801	0.87235
z	15.11282	-15.62398	-0.51116
μ [Debye]			2.65851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79741714	Eh
Dispersion correction	-0.0250578	Eh
Final Single Point Energy	-1467.64517892	Eh
Nuclear Repulsion	2131.98884761	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF1_orca
B	0.522181	0.919419	-1.324356
F	1.198527	0.176409	-2.312107
F	1.211699	2.124397	-1.087588
F	-0.763109	1.260966	-1.846570
O	0.400247	0.196207	-0.085347
H	-3.840114	1.804357	-0.365047
H	3.478478	-1.835883	-0.091561
O	-0.525581	-2.612293	-2.567100
H	0.039303	-1.944232	-2.965568
O	0.667692	3.012529	2.030765
H	-0.171792	2.524717	2.056266
H	-0.138159	-2.736165	-1.675410
H	0.805165	3.179850	1.093916
O	-3.132729	2.447924	-0.154128
H	-2.528672	2.417478	-0.901578
O	3.086305	-2.315434	0.674398
H	3.085117	-1.672227	1.388407
O	0.004115	-0.614100	3.576902
H	-0.633846	0.041132	3.273784
H	0.840137	-0.327930	3.181360
O	-2.545309	-0.986085	-1.715877
H	-1.956674	-1.677059	-2.092491
H	-2.014168	-0.181940	-1.777971
O	3.956843	-0.800715	-1.401574
H	3.139830	-0.640168	-1.884707
H	4.137959	0.057367	-0.967533
O	-1.517559	1.157736	1.602281
H	-2.140545	1.701516	1.064736
H	-0.872566	0.793395	0.956322
O	0.483941	-2.450131	-0.038336
H	1.433077	-2.542444	0.214687
H	-0.054064	-2.703991	0.756288
O	-3.082770	-1.213451	1.038402
H	-2.629723	-0.423382	1.377110
H	-2.799890	-1.266261	0.103869
O	2.172664	0.639765	1.937286
H	1.602679	0.416483	1.169089
H	1.826257	1.516908	2.190513
O	-0.997538	-2.841877	2.139708
H	-1.843210	-2.458782	1.852215
H	-0.619488	-2.172558	2.739616
O	4.024624	1.608275	-0.039827
H	3.316716	2.037030	-0.531464
H	3.575001	1.285841	0.759637
O	-4.913937	0.368510	-0.668947
H	-4.688091	-0.153688	0.113756
H	0.366809	-0.793473	-0.154716
H	-4.440142	-0.104721	-1.365433

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408957
B1	F3	1.408356
B1	O5	1.439808
B1	F4	1.428752
O5	H47	0.992671
H6	O14	0.979315
H7	O16	0.985120
O8	H12	0.980077
O8	H9	0.961341
O10	H13	0.961551
O10	H11	0.971259
O14	H15	0.961506
O16	H17	0.961002
O18	H20	0.968132
O18	H19	0.963433
O21	H22	0.982738
O21	H23	0.965720
O24	H25	0.962654
O24	H26	0.978519
O27	H29	0.982865
O27	H28	0.986287
O30	H31	0.986611
O30	H32	0.992634
O33	H34	0.971691
O33	H35	0.977835
O36	H37	0.982275
O36	H38	0.976474
O39	H40	0.971893
O39	H41	0.975089
O42	H44	0.972249
O42	H43	0.962638
O45	H46	0.967637
O45	H48	0.966189

Total SCF energy

	Value	Units
Total Energy	-1467.79749577	Eh
Nuclear Repulsion	2132.22782488	Eh
Electronic Energy	-3600.02532065	Eh
One Electron Energy	-6304.10925801	Eh
Two Electron Energy	2704.08393735	Eh
Potential Energy	-2926.62050568	Eh
Kinetic Energy	1458.82300991	Eh
Virial Ratio	2.00615187

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61944	5.34134	-0.27811
y	-9.64580	10.51358	0.86779
z	15.10784	-15.61733	-0.50949
μ [Debye]			2.65369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79749577	Eh
Dispersion correction	-0.0250676	Eh
Final Single Point Energy	-1467.6451855	Eh
Nuclear Repulsion	2132.22782488	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF1_orca
B	0.521719	0.912004	-1.322877
F	1.197506	0.169719	-2.310272
F	1.211087	2.115911	-1.083182
F	-0.762039	1.256187	-1.846859
O	0.397336	0.187470	-0.085663
H	-3.839615	1.804425	-0.363947
H	3.479446	-1.832494	-0.095839
O	-0.531805	-2.612321	-2.564519
H	0.034426	-1.946673	-2.963113
O	0.670633	3.011160	2.032304
H	-0.170687	2.526189	2.059516
H	-0.142494	-2.740985	-1.674295
H	0.803798	3.180855	1.094851
O	-3.129603	2.444750	-0.152686
H	-2.527518	2.412874	-0.901605
O	3.087169	-2.314030	0.668376
H	3.090087	-1.675973	1.384895
O	0.005027	-0.610829	3.571588
H	-0.631102	0.046434	3.270120
H	0.843155	-0.323811	3.180907
O	-2.544719	-0.986349	-1.713631
H	-1.955698	-1.674984	-2.095292
H	-2.014584	-0.181308	-1.776063
O	3.958837	-0.794212	-1.401706
H	3.143876	-0.633664	-1.888162
H	4.138864	0.063026	-0.966284
O	-1.518011	1.158743	1.602103
H	-2.139549	1.702955	1.063006
H	-0.872878	0.793184	0.957002
O	0.483328	-2.450507	-0.036899
H	1.433133	-2.542001	0.214476
H	-0.053705	-2.702944	0.759197
O	-3.083162	-1.213532	1.038447
H	-2.633226	-0.421853	1.376880
H	-2.802099	-1.265606	0.103821
O	2.168600	0.638758	1.938442
H	1.604092	0.415351	1.166674
H	1.827801	1.520087	2.184477
O	-0.998828	-2.838861	2.135222
H	-1.844242	-2.455051	1.847338
H	-0.621886	-2.169217	2.735888
O	4.025784	1.610235	-0.032645
H	3.317394	2.039423	-0.523368
H	3.577007	1.287450	0.767613
O	-4.913722	0.369077	-0.668494
H	-4.685678	-0.153899	0.113456
H	0.365136	-0.802460	-0.155855
H	-4.442671	-0.103495	-1.367253

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408057
B1	F3	1.407861
B1	O5	1.439138
B1	F4	1.428654
O5	H47	0.992938
H6	O14	0.979165
H7	O16	0.984775
O8	H12	0.980110
O8	H9	0.960511
O10	H13	0.961950
O10	H11	0.971471
O14	H15	0.961458
O16	H17	0.959440
O18	H20	0.968230
O18	H19	0.963088
O21	H22	0.983275
O21	H23	0.965936
O24	H25	0.962588
O24	H26	0.978192
O27	H29	0.982845
O27	H28	0.986459
O30	H31	0.986757
O30	H32	0.992924
O33	H34	0.971460
O33	H35	0.977361
O36	H37	0.981940
O36	H38	0.976431
O39	H40	0.972066
O39	H41	0.975350
O42	H44	0.972627
O42	H43	0.962719
O45	H46	0.967964
O45	H48	0.966166

Total SCF energy

	Value	Units
Total Energy	-1467.79774907	Eh
Nuclear Repulsion	2133.26858814	Eh
Electronic Energy	-3601.06633721	Eh
One Electron Energy	-6306.24811491	Eh
Two Electron Energy	2705.18177770	Eh
Potential Energy	-2926.63362991	Eh
Kinetic Energy	1458.83588084	Eh
Virial Ratio	2.00614316

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.60831	5.33930	-0.26901
y	-9.57078	10.44895	0.87817
z	15.08238	-15.60219	-0.51981
μ [Debye]			2.68248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79774907	Eh
Dispersion correction	-0.0250858	Eh
Final Single Point Energy	-1467.64517367	Eh
Nuclear Repulsion	2133.26858814	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF1_orca
B	0.521694	0.910407	-1.322240
F	1.197229	0.167981	-2.309899
F	1.211631	2.114253	-1.082915
F	-0.762005	1.255465	-1.846440
O	0.396883	0.186243	-0.085059
H	-3.838504	1.803561	-0.363323
H	3.480614	-1.831144	-0.097161
O	-0.534008	-2.612544	-2.563858
H	0.032874	-1.947605	-2.963464
O	0.670803	3.012050	2.032058
H	-0.169866	2.526073	2.059475
H	-0.143122	-2.741826	-1.674615
H	0.804052	3.180463	1.094526
O	-3.128726	2.444736	-0.153516
H	-2.526296	2.411039	-0.902155
O	3.087145	-2.313922	0.665781
H	3.091284	-1.677449	1.384459
O	0.005824	-0.609549	3.570940
H	-0.631149	0.046926	3.269160
H	0.843277	-0.322477	3.178796
O	-2.545972	-0.985719	-1.714171
H	-1.956450	-1.676212	-2.092005
H	-2.013997	-0.181811	-1.775410
O	3.959497	-0.791873	-1.402426
H	3.144509	-0.630491	-1.888543
H	4.139838	0.064585	-0.965355
O	-1.517789	1.159369	1.602307
H	-2.139211	1.703161	1.062244
H	-0.873160	0.792015	0.957816
O	0.483040	-2.451497	-0.037305
H	1.433046	-2.543612	0.213075
H	-0.054070	-2.703477	0.759247
O	-3.083845	-1.212600	1.037499
H	-2.632830	-0.421975	1.377087
H	-2.801168	-1.264968	0.103164
O	2.170044	0.640019	1.937448
H	1.603289	0.412492	1.168506
H	1.823793	1.518776	2.185531
O	-0.999004	-2.836911	2.134381
H	-1.844659	-2.453078	1.846799
H	-0.621958	-2.167386	2.735044
O	4.026361	1.611447	-0.030688
H	3.317641	2.040454	-0.520992
H	3.577616	1.287742	0.769010
O	-4.914008	0.369384	-0.668331
H	-4.686006	-0.154138	0.113169
H	0.364713	-0.804240	-0.154329
H	-4.443186	-0.102906	-1.367398

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408195
B1	F3	1.408025
B1	O5	1.438961
B1	F4	1.428893
O5	H47	0.993423
H6	O14	0.979239
H7	O16	0.984872
O8	H12	0.979928
O8	H9	0.960825
O10	H13	0.961813
O10	H11	0.971416
O14	H15	0.961518
O16	H17	0.960007
O18	H20	0.968253
O18	H19	0.963206
O21	H22	0.983400
O21	H23	0.965927
O24	H25	0.962580
O24	H26	0.978302
O27	H29	0.982784
O27	H28	0.986683
O30	H31	0.986756
O30	H32	0.993215
O33	H34	0.971505
O33	H35	0.977564
O36	H37	0.981963
O36	H38	0.976549
O39	H40	0.972195
O39	H41	0.975307
O42	H44	0.972458
O42	H43	0.962668
O45	H46	0.967886
O45	H48	0.966140

Total SCF energy

	Value	Units
Total Energy	-1467.79780947	Eh
Nuclear Repulsion	2133.36423798	Eh
Electronic Energy	-3601.16204745	Eh
One Electron Energy	-6306.43461402	Eh
Two Electron Energy	2705.27256657	Eh
Potential Energy	-2926.63077823	Eh
Kinetic Energy	1458.83296876	Eh
Virial Ratio	2.00614521

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.60798	5.33936	-0.26862
y	-9.57206	10.43431	0.86225
z	15.08768	-15.59874	-0.51106
μ [Debye]			2.63761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79780947	Eh
Dispersion correction	-0.02509072	Eh
Final Single Point Energy	-1467.64518153	Eh
Nuclear Repulsion	2133.36423798	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF1_orca
B	0.521502	0.908853	-1.320955
F	1.196416	0.166448	-2.310123
F	1.212833	2.112936	-1.083167
F	-0.762955	1.255027	-1.844435
O	0.396870	0.185064	-0.083739
H	-3.836161	1.801773	-0.364022
H	3.479115	-1.830278	-0.102081
O	-0.536828	-2.615920	-2.563841
H	0.029391	-1.949500	-2.964041
O	0.669698	3.011862	2.031661
H	-0.171134	2.526477	2.056895
H	-0.146601	-2.741571	-1.674091
H	0.806124	3.178942	1.094696
O	-3.126942	2.444450	-0.155813
H	-2.522951	2.408215	-0.903264
O	3.088802	-2.315441	0.661571
H	3.092619	-1.678893	1.382169
O	0.006019	-0.607204	3.571134
H	-0.632128	0.047995	3.267890
H	0.842200	-0.321289	3.175317
O	-2.547186	-0.985885	-1.713502
H	-1.958359	-1.678500	-2.088688
H	-2.013962	-0.182971	-1.775640
O	3.962275	-0.786860	-1.403119
H	3.145901	-0.625294	-1.886966
H	4.141688	0.068487	-0.962830
O	-1.516385	1.159335	1.602807
H	-2.139020	1.702137	1.062409
H	-0.872946	0.790326	0.958241
O	0.483018	-2.454844	-0.038547
H	1.433216	-2.546648	0.210950
H	-0.055059	-2.705470	0.758453
O	-3.083221	-1.211835	1.037194
H	-2.632877	-0.420550	1.376538
H	-2.801069	-1.263260	0.101935
O	2.169288	0.639637	1.939051
H	1.604662	0.411519	1.168580
H	1.821223	1.518674	2.185248
O	-0.998289	-2.833729	2.134820
H	-1.844125	-2.450290	1.846673
H	-0.620092	-2.163550	2.733729
O	4.027524	1.613856	-0.025038
H	3.319500	2.041754	-0.517080
H	3.575593	1.286602	0.771091
O	-4.915520	0.370331	-0.667770
H	-4.688076	-0.153957	0.113025
H	0.365549	-0.806482	-0.151352
H	-4.443488	-0.101191	-1.366496

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408946
B1	F3	1.408651
B1	O5	1.438787
B1	F4	1.429579
O5	H47	0.994342
H6	O14	0.979478
H7	O16	0.985338
O8	H12	0.979653
O8	H9	0.961707
O10	H13	0.961473
O10	H11	0.971202
O14	H15	0.961666
O16	H17	0.961493
O18	H20	0.968306
O18	H19	0.963574
O21	H22	0.983462
O21	H23	0.965847
O24	H25	0.962641
O24	H26	0.978602
O27	H29	0.982673
O27	H28	0.987086
O30	H31	0.986688
O30	H32	0.993755
O33	H34	0.971646
O33	H35	0.978245
O36	H37	0.982072
O36	H38	0.976969
O39	H40	0.972364
O39	H41	0.975123
O42	H44	0.972192
O42	H43	0.962549
O45	H46	0.967600
O45	H48	0.966108

Total SCF energy

	Value	Units
Total Energy	-1467.79787482	Eh
Nuclear Repulsion	2133.25725700	Eh
Electronic Energy	-3601.05513182	Eh
One Electron Energy	-6306.18719675	Eh
Two Electron Energy	2705.13206494	Eh
Potential Energy	-2926.61776079	Eh
Kinetic Energy	1458.81988597	Eh
Virial Ratio	2.00615428

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61152	5.33690	-0.27462
y	-9.56628	10.42282	0.85654
z	15.07583	-15.59234	-0.51651
μ [Debye]			2.63646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79787482	Eh
Dispersion correction	-0.02509636	Eh
Final Single Point Energy	-1467.64518205	Eh
Nuclear Repulsion	2133.257257	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF1_orca
B	0.521992	0.907523	-1.320648
F	1.196523	0.165147	-2.310178
F	1.214182	2.111037	-1.082176
F	-0.762435	1.254574	-1.843997
O	0.396808	0.183211	-0.084009
H	-3.836240	1.802272	-0.365139
H	3.480805	-1.829232	-0.103242
O	-0.539211	-2.617168	-2.562726
H	0.027213	-1.951772	-2.963863
O	0.670265	3.010760	2.030697
H	-0.170800	2.525556	2.056614
H	-0.147454	-2.743324	-1.673543
H	0.805471	3.179212	1.093700
O	-3.125876	2.443459	-0.156489
H	-2.521697	2.406494	-0.903726
O	3.089080	-2.315806	0.658693
H	3.093334	-1.681182	1.380469
O	0.005970	-0.607123	3.569944
H	-0.631874	0.049197	3.268688
H	0.842588	-0.319341	3.176196
O	-2.547176	-0.985928	-1.711840
H	-1.960002	-1.678188	-2.090136
H	-2.014242	-0.182904	-1.775560
O	3.962245	-0.784366	-1.403109
H	3.146630	-0.621320	-1.887793
H	4.142665	0.070449	-0.962388
O	-1.516481	1.159210	1.602287
H	-2.137621	1.703305	1.061738
H	-0.872369	0.790352	0.958190
O	0.482617	-2.455547	-0.038644
H	1.433129	-2.547703	0.209345
H	-0.054499	-2.705577	0.759181
O	-3.083742	-1.211308	1.037053
H	-2.632807	-0.420591	1.376835
H	-2.801549	-1.262410	0.101810
O	2.169531	0.639855	1.938443
H	1.602961	0.410234	1.169880
H	1.819695	1.517815	2.186012
O	-0.998269	-2.832260	2.134228
H	-1.843924	-2.448629	1.845848
H	-0.620041	-2.162301	2.733518
O	4.027548	1.614177	-0.022947
H	3.319741	2.043640	-0.514019
H	3.576231	1.288375	0.774252
O	-4.915529	0.370969	-0.667358
H	-4.689106	-0.153764	0.113505
H	0.365924	-0.808214	-0.152021
H	-4.444537	-0.101580	-1.366117

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.409001
B1	F3	1.408702
B1	O5	1.438602
B1	F4	1.429717
O5	H47	0.994235
H6	O14	0.979425
H7	O16	0.985265
O8	H12	0.979814
O8	H9	0.961509
O10	H13	0.961572
O10	H11	0.971332
O14	H15	0.961645
O16	H17	0.961107
O18	H20	0.968393
O18	H19	0.963512
O21	H22	0.983415
O21	H23	0.965881
O24	H25	0.962668
O24	H26	0.978517
O27	H29	0.982750
O27	H28	0.986938
O30	H31	0.986643
O30	H32	0.993747
O33	H34	0.971611
O33	H35	0.978225
O36	H37	0.982047
O36	H38	0.976980
O39	H40	0.972352
O39	H41	0.975218
O42	H44	0.972296
O42	H43	0.962591
O45	H46	0.967657
O45	H48	0.966126

Total SCF energy

	Value	Units
Total Energy	-1467.79795113	Eh
Nuclear Repulsion	2133.50096601	Eh
Electronic Energy	-3601.29891714	Eh
One Electron Energy	-6306.69977794	Eh
Two Electron Energy	2705.40086080	Eh
Potential Energy	-2926.61896649	Eh
Kinetic Energy	1458.82101537	Eh
Virial Ratio	2.00615356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61622	5.34097	-0.27525
y	-9.55028	10.41080	0.86052
z	15.07601	-15.58837	-0.51236
μ [Debye]			2.64000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79795113	Eh
Dispersion correction	-0.0250988	Eh
Final Single Point Energy	-1467.64518074	Eh
Nuclear Repulsion	2133.50096601	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF1_orca
B	0.522830	0.906135	-1.320673
F	1.196807	0.163907	-2.310462
F	1.215403	2.109093	-1.081238
F	-0.761264	1.254126	-1.844193
O	0.396826	0.181162	-0.084706
H	-3.836081	1.802671	-0.365127
H	3.482700	-1.828292	-0.105119
O	-0.542260	-2.618030	-2.561585
H	0.025489	-1.954940	-2.963594
O	0.670181	3.010171	2.030064
H	-0.170700	2.524367	2.056217
H	-0.148915	-2.746103	-1.673068
H	0.805419	3.178618	1.092890
O	-3.124597	2.442891	-0.157687
H	-2.520627	2.403840	-0.904909
O	3.089487	-2.316348	0.654893
H	3.094289	-1.684028	1.377647
O	0.006076	-0.606535	3.570286
H	-0.631452	0.049899	3.269114
H	0.843088	-0.318565	3.177374
O	-2.549163	-0.985136	-1.712245
H	-1.961615	-1.678971	-2.087019
H	-2.014089	-0.183251	-1.773534
O	3.962487	-0.780884	-1.402900
H	3.147695	-0.616648	-1.888587
H	4.142845	0.073063	-0.960701
O	-1.515985	1.160001	1.601671
H	-2.137729	1.702370	1.060431
H	-0.872504	0.789317	0.957802
O	0.482339	-2.455891	-0.039104
H	1.433143	-2.549131	0.207200
H	-0.053617	-2.705094	0.759645
O	-3.084041	-1.210915	1.036517
H	-2.633517	-0.420129	1.376561
H	-2.802020	-1.261434	0.101337
O	2.167278	0.639246	1.939814
H	1.603074	0.410711	1.169238
H	1.820303	1.519117	2.184302
O	-0.997767	-2.830372	2.133437
H	-1.843517	-2.447180	1.844838
H	-0.620431	-2.160387	2.733563
O	4.027971	1.615286	-0.018861
H	3.320462	2.045225	-0.510050
H	3.576206	1.288355	0.777958
O	-4.916251	0.371528	-0.667324
H	-4.689137	-0.151770	0.114492
H	0.366036	-0.809877	-0.153564
H	-4.445473	-0.101913	-1.365645

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408840
B1	F3	1.408579
B1	O5	1.438429
B1	F4	1.429709
O5	H47	0.993905
H6	O14	0.979348
H7	O16	0.985106
O8	H12	0.980095
O8	H9	0.961061
O10	H13	0.961748
O10	H11	0.971478
O14	H15	0.961585
O16	H17	0.960325
O18	H20	0.968450
O18	H19	0.963355
O21	H22	0.983400
O21	H23	0.965961
O24	H25	0.962679
O24	H26	0.978414
O27	H29	0.982874
O27	H28	0.986747
O30	H31	0.986604
O30	H32	0.993655
O33	H34	0.971568
O33	H35	0.978085
O36	H37	0.982009
O36	H38	0.976903
O39	H40	0.972326
O39	H41	0.975404
O42	H44	0.972572
O42	H43	0.962644
O45	H46	0.967811
O45	H48	0.966142

Total SCF energy

	Value	Units
Total Energy	-1467.79800994	Eh
Nuclear Repulsion	2133.65124845	Eh
Electronic Energy	-3601.44925839	Eh
One Electron Energy	-6307.00602758	Eh
Two Electron Energy	2705.55676919	Eh
Potential Energy	-2926.62492664	Eh
Kinetic Energy	1458.82691669	Eh
Virial Ratio	2.00614953

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.61628	5.34903	-0.26726
y	-9.54359	10.39830	0.85472
z	15.07847	-15.58872	-0.51025
μ [Debye]			2.61981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79800994	Eh
Dispersion correction	-0.02510175	Eh
Final Single Point Energy	-1467.64517944	Eh
Nuclear Repulsion	2133.65124845	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF1_orca
B	0.523442	0.905918	-1.320868
F	1.197082	0.163885	-2.311032
F	1.216245	2.108728	-1.081280
F	-0.760629	1.254405	-1.844216
O	0.397329	0.180722	-0.085049
H	-3.835653	1.802479	-0.366223
H	3.481675	-1.828412	-0.108073
O	-0.544224	-2.620268	-2.560597
H	0.023369	-1.957623	-2.963759
O	0.669552	3.009863	2.029195
H	-0.171375	2.524066	2.054607
H	-0.150396	-2.747305	-1.672205
H	0.805607	3.178284	1.092188
O	-3.123916	2.442424	-0.158922
H	-2.519658	2.402664	-0.905882
O	3.090546	-2.317698	0.652301
H	3.095089	-1.685742	1.375543
O	0.006243	-0.605941	3.571503
H	-0.631564	0.050080	3.269972
H	0.842914	-0.318509	3.177421
O	-2.549011	-0.985235	-1.710603
H	-1.962775	-1.678649	-2.088089
H	-2.014641	-0.183100	-1.773915
O	3.963599	-0.778052	-1.402747
H	3.148543	-0.613904	-1.888026
H	4.143037	0.075322	-0.959010
O	-1.515546	1.159774	1.601119
H	-2.136700	1.702796	1.059771
H	-0.872044	0.788937	0.957445
O	0.482502	-2.456859	-0.039828
H	1.433397	-2.550130	0.205970
H	-0.053287	-2.705058	0.759404
O	-3.084096	-1.210858	1.037322
H	-2.633931	-0.419586	1.376619
H	-2.803205	-1.261317	0.101749
O	2.166826	0.639321	1.940509
H	1.603068	0.409555	1.169911
H	1.818517	1.518862	2.184433
O	-0.996798	-2.829166	2.133735
H	-1.842825	-2.446608	1.845104
H	-0.619672	-2.158755	2.733559
O	4.028673	1.616623	-0.015504
H	3.321414	2.046197	-0.507316
H	3.575941	1.287849	0.779980
O	-4.917393	0.371997	-0.666944
H	-4.690170	-0.150956	0.115020
H	0.366734	-0.810341	-0.154032
H	-4.446161	-0.101391	-1.365004

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408839
B1	F3	1.408592
B1	O5	1.438424
B1	F4	1.429746
O5	H47	0.993932
H6	O14	0.979323
H7	O16	0.985166
O8	H12	0.980040
O8	H9	0.961145
O10	H13	0.961696
O10	H11	0.971495
O14	H15	0.961591
O16	H17	0.960452
O18	H20	0.968471
O18	H19	0.963370
O21	H22	0.983357
O21	H23	0.965909
O24	H25	0.962682
O24	H26	0.978441
O27	H29	0.982818
O27	H28	0.986794
O30	H31	0.986569
O30	H32	0.993702
O33	H34	0.971536
O33	H35	0.978132
O36	H37	0.982057
O36	H38	0.976939
O39	H40	0.972327
O39	H41	0.975430
O42	H44	0.972550
O42	H43	0.962615
O45	H46	0.967770
O45	H48	0.966149

Total SCF energy

	Value	Units
Total Energy	-1467.79799664	Eh
Nuclear Repulsion	2133.54594237	Eh
Electronic Energy	-3601.34393902	Eh
One Electron Energy	-6306.78945658	Eh
Two Electron Energy	2705.44551756	Eh
Potential Energy	-2926.62428715	Eh
Kinetic Energy	1458.82629051	Eh
Virial Ratio	2.00614995

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.62664	5.35326	-0.27338
y	-9.54366	10.39719	0.85353
z	15.07441	-15.59013	-0.51572
μ [Debye]			2.62830

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79799664	Eh
Dispersion correction	-0.02509968	Eh
Final Single Point Energy	-1467.64518305	Eh
Nuclear Repulsion	2133.54594237	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF1_orca
B	0.523442	0.905918	-1.320868
F	1.197082	0.163885	-2.311032
F	1.216245	2.108728	-1.081280
F	-0.760629	1.254405	-1.844216
O	0.397329	0.180722	-0.085049
H	-3.835653	1.802479	-0.366223
H	3.481675	-1.828412	-0.108073
O	-0.544224	-2.620268	-2.560597
H	0.023369	-1.957623	-2.963759
O	0.669552	3.009863	2.029195
H	-0.171375	2.524066	2.054607
H	-0.150396	-2.747305	-1.672205
H	0.805607	3.178284	1.092188
O	-3.123916	2.442424	-0.158922
H	-2.519658	2.402664	-0.905882
O	3.090546	-2.317698	0.652301
H	3.095089	-1.685742	1.375543
O	0.006243	-0.605941	3.571503
H	-0.631564	0.050080	3.269972
H	0.842914	-0.318509	3.177421
O	-2.549011	-0.985235	-1.710603
H	-1.962775	-1.678649	-2.088089
H	-2.014641	-0.183100	-1.773915
O	3.963599	-0.778052	-1.402747
H	3.148543	-0.613904	-1.888026
H	4.143037	0.075322	-0.959010
O	-1.515546	1.159774	1.601119
H	-2.136700	1.702796	1.059771
H	-0.872044	0.788937	0.957445
O	0.482502	-2.456859	-0.039828
H	1.433397	-2.550130	0.205970
H	-0.053287	-2.705058	0.759404
O	-3.084096	-1.210858	1.037322
H	-2.633931	-0.419586	1.376619
H	-2.803205	-1.261317	0.101749
O	2.166826	0.639321	1.940509
H	1.603068	0.409555	1.169911
H	1.818517	1.518862	2.184433
O	-0.996798	-2.829166	2.133735
H	-1.842825	-2.446608	1.845104
H	-0.619672	-2.158755	2.733559
O	4.028673	1.616623	-0.015504
H	3.321414	2.046197	-0.507316
H	3.575941	1.287849	0.779980
O	-4.917393	0.371997	-0.666944
H	-4.690170	-0.150956	0.115020
H	0.366734	-0.810341	-0.154032
H	-4.446161	-0.101391	-1.365004

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F2	1.408839
B1	F3	1.408592
B1	O5	1.438424
B1	F4	1.429746
O5	H47	0.993932
H6	O14	0.979323
H7	O16	0.985166
O8	H12	0.980040
O8	H9	0.961145
O10	H13	0.961696
O10	H11	0.971495
O14	H15	0.961591
O16	H17	0.960452
O18	H20	0.968471
O18	H19	0.963370
O21	H22	0.983357
O21	H23	0.965909
O24	H25	0.962682
O24	H26	0.978441
O27	H29	0.982818
O27	H28	0.986794
O30	H31	0.986569
O30	H32	0.993702
O33	H34	0.971536
O33	H35	0.978132
O36	H37	0.982057
O36	H38	0.976939
O39	H40	0.972327
O39	H41	0.975430
O42	H44	0.972550
O42	H43	0.962615
O45	H46	0.967770
O45	H48	0.966149

Total SCF energy

	Value	Units
Total Energy	-1467.79798739	Eh
Nuclear Repulsion	2133.54594237	Eh
Electronic Energy	-3601.34392977	Eh
One Electron Energy	-6306.78907192	Eh
Two Electron Energy	2705.44514215	Eh
Potential Energy	-2926.62370106	Eh
Kinetic Energy	1458.82571367	Eh
Virial Ratio	2.00615034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.62664	5.35329	-0.27335
y	-9.54366	10.39715	0.85349
z	15.07441	-15.59006	-0.51565
μ [Debye]			2.62811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79798739	Eh
Dispersion correction	-0.02509968	Eh
Final Single Point Energy	-1467.6451738	Eh
Nuclear Repulsion	2133.54594237	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496617
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H29BF3O15
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