/15H2O/14H2OBF3OH/gas CONF6

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF6_orca
B	0.569626	1.335799	-0.804266
F	0.732939	0.794596	-2.121930
F	1.836667	1.818388	-0.398707
F	-0.327094	2.409999	-0.878742
O	0.044319	0.348633	0.094867
H	-3.859495	1.626247	-0.576001
H	3.707713	-0.847096	1.229625
O	-0.240268	-3.247218	-2.838546
H	0.659940	-2.880814	-2.746626
O	-2.991804	1.955072	-2.275846
H	-2.858855	1.086545	-2.668873
H	-0.445479	-3.582499	-1.962111
H	-2.119063	2.214856	-1.960975
O	-4.031128	1.289174	0.318763
H	-3.628174	0.405087	0.295391
O	3.140486	-1.084234	1.983297
H	2.835791	-0.220755	2.332287
O	-0.577807	-1.610648	3.677460
H	0.364602	-1.701737	3.835770
H	-0.686365	-0.673888	3.405111
O	-1.657877	-0.857396	-2.868372
H	-1.276908	-1.747870	-3.003424
H	-0.887765	-0.296077	-2.722202
O	4.188987	-0.206695	-0.562579
H	3.616248	0.565754	-0.610346
H	3.789939	-0.833425	-1.178305
O	-0.505716	0.925470	2.679048
H	-1.215466	1.603850	2.599935
H	-0.317510	0.705411	1.741855
O	1.255112	-1.991659	0.383107
H	1.920560	-1.779398	1.089755
H	0.486588	-2.494393	0.761417
O	-2.360349	-0.971989	-0.137447
H	-1.580769	-0.406448	0.029778
H	-2.325806	-1.058736	-1.107973
O	2.225634	1.451925	2.694819
H	2.254793	1.843793	1.816937
H	1.270391	1.377217	2.879445
O	-0.996361	-3.020163	1.327874
H	-1.624149	-2.458303	0.840181
H	-0.962338	-2.628813	2.224795
O	2.114895	-1.856491	-2.131110
H	1.753877	-0.984751	-2.335238
H	1.842801	-2.007823	-1.195724
O	-2.336121	2.753082	1.861302
H	-3.021213	2.237990	1.374245
H	0.569607	-0.487811	0.159420
H	-1.774665	3.105161	1.165561

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	O5	1.434881
B1	F3	1.415190
B1	F2	1.433810
B1	F4	1.401271
O5	H47	0.989815
H6	O14	0.971431
H7	O16	0.972627
O8	H9	0.976256
O8	H12	0.960554
O10	H11	0.962541
O10	H13	0.963488
O14	H15	0.971868
O16	H17	0.979913
O18	H20	0.981569
O18	H19	0.959945
O21	H22	0.977916
O21	H23	0.964115
O24	H26	0.964960
O24	H25	0.962803
O27	H29	0.980907
O27	H28	0.984989
O30	H31	0.993593
O30	H32	0.993222
O33	H34	0.977520
O33	H35	0.975007
O36	H37	0.961815
O36	H38	0.975785
O39	H41	0.979173
O39	H40	0.973473
O42	H43	0.965367
O42	H44	0.985842
O45	H48	0.960858
O45	H46	0.985848

Total SCF energy

	Value	Units
Total Energy	-1467.79101027	Eh
Nuclear Repulsion	2123.08060228	Eh
Electronic Energy	-3590.87161255	Eh
One Electron Energy	-6285.86082488	Eh
Two Electron Energy	2694.98921233	Eh
Potential Energy	-2926.65152228	Eh
Kinetic Energy	1458.86051201	Eh
Virial Ratio	2.00612156

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.95459	6.51259	0.55800
y	-15.54158	15.31840	-0.22318
z	9.19551	-9.90664	-0.71112
μ [Debye]			2.36656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79101027	Eh
Dispersion correction	-0.02452698	Eh
Final Single Point Energy	-1467.64129008	Eh
Nuclear Repulsion	2123.08060228	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF6_orca
B	0.568638	1.336365	-0.805170
F	0.732275	0.794928	-2.122503
F	1.835068	1.820309	-0.399518
F	-0.328930	2.409878	-0.880709
O	0.044174	0.349471	0.094813
H	-3.859140	1.626391	-0.578153
H	3.707840	-0.849466	1.231399
O	-0.244479	-3.246511	-2.841089
H	0.657501	-2.884434	-2.751860
O	-2.990236	1.954630	-2.276304
H	-2.857871	1.085440	-2.667837
H	-0.447334	-3.586832	-1.965999
H	-2.117558	2.213955	-1.960978
O	-4.031618	1.291305	0.317248
H	-3.629190	0.406941	0.296065
O	3.140988	-1.084068	1.985937
H	2.838329	-0.219324	2.333425
O	-0.577910	-1.610533	3.678403
H	0.363431	-1.702423	3.840406
H	-0.684895	-0.673316	3.408042
O	-1.658528	-0.857423	-2.869409
H	-1.277189	-1.747740	-3.004636
H	-0.888343	-0.295851	-2.723479
O	4.190581	-0.205017	-0.561919
H	3.614767	0.564985	-0.609074
H	3.790671	-0.835660	-1.173606
O	-0.505862	0.925619	2.679561
H	-1.218093	1.601386	2.600262
H	-0.317277	0.705408	1.742464
O	1.256133	-1.990897	0.382753
H	1.923111	-1.779972	1.088599
H	0.487451	-2.492981	0.762266
O	-2.361002	-0.971728	-0.138100
H	-1.581156	-0.406631	0.029161
H	-2.326767	-1.059190	-1.108403
O	2.225744	1.452769	2.694627
H	2.255056	1.842594	1.815824
H	1.270525	1.377829	2.878822
O	-0.995017	-3.018629	1.328027
H	-1.622622	-2.456975	0.840185
H	-0.960857	-2.627128	2.224936
O	2.105602	-1.859820	-2.135695
H	1.756997	-0.982085	-2.333187
H	1.851244	-2.004330	-1.194005
O	-2.336745	2.754597	1.862315
H	-3.019420	2.233806	1.377632
H	0.570207	-0.486544	0.160030
H	-1.775330	3.103818	1.165155

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	O5	1.434919
B1	F3	1.415133
B1	F2	1.433631
B1	F4	1.401344
O5	H47	0.989891
H6	O14	0.971480
H7	O16	0.972464
O8	H9	0.976027
O8	H12	0.960599
O10	H11	0.962450
O10	H13	0.963456
O14	H15	0.971852
O16	H17	0.979864
O18	H20	0.981283
O18	H19	0.959589
O21	H22	0.977942
O21	H23	0.964284
O24	H26	0.965298
O24	H25	0.962647
O27	H29	0.980922
O27	H28	0.984999
O30	H31	0.993764
O30	H32	0.993474
O33	H34	0.977482
O33	H35	0.974838
O36	H37	0.961830
O36	H38	0.975698
O39	H41	0.979227
O39	H40	0.973310
O42	H43	0.964856
O42	H44	0.986084
O45	H48	0.960820
O45	H46	0.985995

Total SCF energy

	Value	Units
Total Energy	-1467.79092242	Eh
Nuclear Repulsion	2122.81231759	Eh
Electronic Energy	-3590.60324001	Eh
One Electron Energy	-6285.32379320	Eh
Two Electron Energy	2694.72055319	Eh
Potential Energy	-2926.65151584	Eh
Kinetic Energy	1458.86059342	Eh
Virial Ratio	2.00612144

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.91915	6.50520	0.58605
y	-15.56334	15.32480	-0.23854
z	9.21907	-9.91364	-0.69457
μ [Debye]			2.38819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79092242	Eh
Dispersion correction	-0.02451824	Eh
Final Single Point Energy	-1467.64126925	Eh
Nuclear Repulsion	2122.81231759	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF6_orca
B	0.568538	1.336770	-0.805540
F	0.732227	0.795464	-2.122745
F	1.834971	1.820670	-0.399803
F	-0.329091	2.410285	-0.881315
O	0.044303	0.350009	0.094761
H	-3.858526	1.626930	-0.578718
H	3.710022	-0.849176	1.234220
O	-0.244160	-3.246201	-2.844412
H	0.656485	-2.881327	-2.752589
O	-2.989617	1.953649	-2.276398
H	-2.857016	1.084343	-2.667514
H	-0.448492	-3.588796	-1.970545
H	-2.117014	2.213375	-1.961209
O	-4.031988	1.291713	0.316523
H	-3.630095	0.407180	0.295484
O	3.142444	-1.084022	1.987937
H	2.839161	-0.219362	2.335112
O	-0.578139	-1.610637	3.680248
H	0.362779	-1.702723	3.843752
H	-0.684572	-0.673716	3.409125
O	-1.658888	-0.858065	-2.870538
H	-1.277395	-1.748621	-3.004536
H	-0.888656	-0.296510	-2.724434
O	4.189061	-0.206038	-0.561204
H	3.613879	0.564380	-0.608919
H	3.790281	-0.836142	-1.174260
O	-0.505734	0.924905	2.679995
H	-1.217399	1.601294	2.601230
H	-0.317205	0.705278	1.742759
O	1.257580	-1.990214	0.383405
H	1.923924	-1.778986	1.089651
H	0.488428	-2.491887	0.762964
O	-2.360980	-0.971846	-0.138592
H	-1.581305	-0.406505	0.028298
H	-2.327205	-1.059782	-1.108805
O	2.226080	1.452882	2.693976
H	2.254978	1.842435	1.815028
H	1.270962	1.378249	2.878657
O	-0.993328	-3.017160	1.328609
H	-1.621124	-2.456339	0.840158
H	-0.960055	-2.625480	2.225495
O	2.107949	-1.858557	-2.134843
H	1.755237	-0.983218	-2.333987
H	1.844720	-2.007499	-1.196621
O	-2.336922	2.753352	1.863189
H	-3.020768	2.235136	1.377492
H	0.570215	-0.486130	0.159694
H	-1.775598	3.103560	1.166454

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	O5	1.434943
B1	F3	1.415145
B1	F2	1.433470
B1	F4	1.401397
O5	H47	0.989913
H6	O14	0.971553
H7	O16	0.972310
O8	H9	0.976077
O8	H12	0.960607
O10	H11	0.962418
O10	H13	0.963451
O14	H15	0.971781
O16	H17	0.979871
O18	H20	0.981151
O18	H19	0.959448
O21	H22	0.978050
O21	H23	0.964338
O24	H26	0.965347
O24	H25	0.962629
O27	H29	0.980913
O27	H28	0.984974
O30	H31	0.993688
O30	H32	0.993648
O33	H34	0.977423
O33	H35	0.974775
O36	H37	0.961840
O36	H38	0.975668
O39	H41	0.979247
O39	H40	0.973259
O42	H43	0.964512
O42	H44	0.985766
O45	H48	0.960817
O45	H46	0.985949

Total SCF energy

	Value	Units
Total Energy	-1467.79093195	Eh
Nuclear Repulsion	2122.67064877	Eh
Electronic Energy	-3590.46158073	Eh
One Electron Energy	-6285.04342299	Eh
Two Electron Energy	2694.58184226	Eh
Potential Energy	-2926.65264613	Eh
Kinetic Energy	1458.86171417	Eh
Virial Ratio	2.00612067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.92955	6.50325	0.57370
y	-15.56841	15.32678	-0.24163
z	9.22053	-9.91679	-0.69626
μ [Debye]			2.37396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79093195	Eh
Dispersion correction	-0.02451315	Eh
Final Single Point Energy	-1467.64129049	Eh
Nuclear Repulsion	2122.67064877	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF6_orca
B	0.568300	1.337869	-0.806525
F	0.731848	0.796386	-2.123272
F	1.834722	1.821943	-0.400780
F	-0.329687	2.411255	-0.882711
O	0.044654	0.351428	0.094610
H	-3.856810	1.628525	-0.580193
H	3.714573	-0.848683	1.241142
O	-0.246877	-3.245290	-2.854083
H	0.652606	-2.878349	-2.758341
O	-2.988016	1.950791	-2.276548
H	-2.854990	1.081350	-2.667224
H	-0.452576	-3.595305	-1.983532
H	-2.115403	2.211490	-1.962087
O	-4.033205	1.292751	0.314453
H	-3.632596	0.407850	0.293668
O	3.146221	-1.084170	1.993757
H	2.840551	-0.219757	2.339573
O	-0.579410	-1.610662	3.686121
H	0.360733	-1.703527	3.853207
H	-0.684314	-0.674627	3.411751
O	-1.660053	-0.859602	-2.872569
H	-1.278118	-1.750029	-3.007997
H	-0.889677	-0.297878	-2.727878
O	4.187352	-0.207117	-0.559728
H	3.611137	0.562562	-0.607039
H	3.789875	-0.837647	-1.173021
O	-0.505128	0.923365	2.681320
H	-1.215886	1.600709	2.603573
H	-0.317045	0.704584	1.743835
O	1.261094	-1.988019	0.384739
H	1.925381	-1.776191	1.092453
H	0.491075	-2.489426	0.763639
O	-2.360372	-0.972644	-0.139545
H	-1.581983	-0.405388	0.026169
H	-2.328445	-1.060817	-1.109648
O	2.227486	1.453970	2.692273
H	2.254618	1.841653	1.812402
H	1.272767	1.378675	2.878452
O	-0.988372	-3.012828	1.330691
H	-1.617559	-2.453819	0.842064
H	-0.956451	-2.621903	2.228026
O	2.103885	-1.860160	-2.136930
H	1.752573	-0.984279	-2.335585
H	1.841640	-2.008852	-1.198541
O	-2.337973	2.750308	1.865597
H	-3.024019	2.237964	1.377058
H	0.571181	-0.484262	0.159632
H	-1.776375	3.102755	1.170178

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	O5	1.435031
B1	F3	1.415197
B1	F2	1.433100
B1	F4	1.401550
O5	H47	0.989867
H6	O14	0.971726
H7	O16	0.972064
O8	H9	0.976157
O8	H12	0.960563
O10	H11	0.962420
O10	H13	0.963485
O14	H15	0.971581
O16	H17	0.979915
O18	H20	0.981043
O18	H19	0.959380
O21	H22	0.978302
O21	H23	0.964338
O24	H26	0.965238
O24	H25	0.962636
O27	H29	0.980876
O27	H28	0.984894
O30	H31	0.993482
O30	H32	0.993933
O33	H34	0.977307
O33	H35	0.974625
O36	H37	0.961877
O36	H38	0.975613
O39	H41	0.979312
O39	H40	0.973203
O42	H43	0.964392
O42	H44	0.985625
O45	H48	0.960843
O45	H46	0.985812

Total SCF energy

	Value	Units
Total Energy	-1467.79087372	Eh
Nuclear Repulsion	2122.17816072	Eh
Electronic Energy	-3589.96903445	Eh
One Electron Energy	-6284.07184899	Eh
Two Electron Energy	2694.10281454	Eh
Potential Energy	-2926.65315947	Eh
Kinetic Energy	1458.86228574	Eh
Virial Ratio	2.00612024

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.93236	6.49973	0.56737
y	-15.57767	15.33357	-0.24410
z	9.22894	-9.92399	-0.69505
μ [Debye]			2.36345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79087372	Eh
Dispersion correction	-0.02449592	Eh
Final Single Point Energy	-1467.641302	Eh
Nuclear Repulsion	2122.17816072	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF6_orca
B	0.568213	1.340025	-0.808142
F	0.731411	0.798114	-2.124176
F	1.834817	1.824289	-0.402625
F	-0.330036	2.413434	-0.884756
O	0.045181	0.354332	0.094340
H	-3.854793	1.630070	-0.585170
H	3.720774	-0.851487	1.252940
O	-0.250807	-3.243178	-2.874385
H	0.647383	-2.874876	-2.768798
O	-2.984522	1.946473	-2.277762
H	-2.852173	1.076010	-2.666587
H	-0.461485	-3.605760	-2.010165
H	-2.111721	2.207392	-1.963850
O	-4.035196	1.297017	0.309884
H	-3.637032	0.411161	0.292381
O	3.151364	-1.083774	2.005370
H	2.845891	-0.217656	2.346933
O	-0.581982	-1.609868	3.695914
H	0.356545	-1.705097	3.870926
H	-0.683098	-0.673906	3.419872
O	-1.662536	-0.861291	-2.878196
H	-1.281286	-1.752483	-3.013895
H	-0.891532	-0.300784	-2.732782
O	4.184255	-0.208678	-0.556921
H	3.606208	0.559678	-0.603730
H	3.788492	-0.840147	-1.169860
O	-0.504100	0.921948	2.683579
H	-1.218153	1.595796	2.606528
H	-0.316943	0.703221	1.745973
O	1.266796	-1.983057	0.387332
H	1.932265	-1.774787	1.094374
H	0.496132	-2.483177	0.767730
O	-2.360566	-0.972517	-0.141542
H	-1.582584	-0.404855	0.023962
H	-2.327247	-1.064656	-1.111068
O	2.229387	1.456709	2.689588
H	2.254328	1.840243	1.807747
H	1.275254	1.380529	2.877646
O	-0.979825	-3.005175	1.335002
H	-1.610247	-2.448283	0.845512
H	-0.950330	-2.615763	2.233152
O	2.095826	-1.862966	-2.140272
H	1.746205	-0.986307	-2.338510
H	1.834163	-2.011625	-1.201899
O	-2.340487	2.749196	1.869652
H	-3.024037	2.233498	1.381316
H	0.573090	-0.480261	0.159928
H	-1.778381	3.100283	1.173958

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	O5	1.435140
B1	F3	1.415359
B1	F2	1.432566
B1	F4	1.401759
O5	H47	0.989715
H6	O14	0.971901
H7	O16	0.971769
O8	H9	0.976494
O8	H12	0.960587
O10	H11	0.962500
O10	H13	0.963536
O14	H15	0.971381
O16	H17	0.979867
O18	H20	0.981045
O18	H19	0.959443
O21	H22	0.978769
O21	H23	0.964241
O24	H26	0.964923
O24	H25	0.962653
O27	H29	0.980803
O27	H28	0.984825
O30	H31	0.993043
O30	H32	0.994357
O33	H34	0.977184
O33	H35	0.974464
O36	H37	0.961958
O36	H38	0.975469
O39	H41	0.979380
O39	H40	0.973222
O42	H43	0.964398
O42	H44	0.985450
O45	H48	0.960841
O45	H46	0.985727

Total SCF energy

	Value	Units
Total Energy	-1467.79073719	Eh
Nuclear Repulsion	2121.16063793	Eh
Electronic Energy	-3588.95137512	Eh
One Electron Energy	-6282.04093182	Eh
Two Electron Energy	2693.08955671	Eh
Potential Energy	-2926.65102497	Eh
Kinetic Energy	1458.86028778	Eh
Virial Ratio	2.00612152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.93301	6.49909	0.56607
y	-15.62833	15.34961	-0.27873
z	9.25283	-9.93601	-0.68318
μ [Debye]			2.36383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79073719	Eh
Dispersion correction	-0.02446402	Eh
Final Single Point Energy	-1467.64130741	Eh
Nuclear Repulsion	2121.16063793	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF6_orca
B	0.568742	1.340552	-0.808240
F	0.731498	0.798275	-2.124237
F	1.835715	1.824819	-0.403366
F	-0.329231	2.414138	-0.884324
O	0.045699	0.355051	0.094438
H	-3.854115	1.629719	-0.586521
H	3.722849	-0.853054	1.256664
O	-0.252635	-3.242158	-2.885649
H	0.646047	-2.876111	-2.774456
O	-2.983760	1.944728	-2.278716
H	-2.851817	1.073911	-2.667054
H	-0.465653	-3.610496	-2.024560
H	-2.110848	2.205681	-1.965101
O	-4.035435	1.297048	0.308481
H	-3.638235	0.410840	0.291112
O	3.153252	-1.083684	2.009464
H	2.848387	-0.216650	2.349154
O	-0.583678	-1.609096	3.700874
H	0.354408	-1.705013	3.878382
H	-0.683257	-0.672974	3.424209
O	-1.663771	-0.861978	-2.878601
H	-1.281764	-1.751717	-3.021801
H	-0.893080	-0.300914	-2.734413
O	4.183560	-0.208878	-0.556182
H	3.604535	0.558799	-0.602088
H	3.787493	-0.840420	-1.168499
O	-0.503980	0.920292	2.684496
H	-1.217223	1.594923	2.608086
H	-0.316429	0.703109	1.746670
O	1.268409	-1.981208	0.388378
H	1.933701	-1.773166	1.095255
H	0.497837	-2.480815	0.769536
O	-2.358593	-0.973797	-0.141195
H	-1.582068	-0.403819	0.023262
H	-2.326435	-1.065217	-1.110880
O	2.229865	1.457881	2.688668
H	2.254623	1.839912	1.806190
H	1.275865	1.382040	2.877168
O	-0.976692	-3.002857	1.339076
H	-1.607422	-2.447285	0.848360
H	-0.948709	-2.613095	2.237084
O	2.088251	-1.866097	-2.142184
H	1.743279	-0.986868	-2.338890
H	1.834260	-2.010779	-1.200852
O	-2.341139	2.746807	1.870839
H	-3.025557	2.234393	1.380431
H	0.575142	-0.478405	0.161294
H	-1.779033	3.100686	1.176534

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	O5	1.435135
B1	F3	1.415506
B1	F2	1.432621
B1	F4	1.401689
O5	H47	0.989661
H6	O14	0.971893
H7	O16	0.971771
O8	H9	0.976721
O8	H12	0.960481
O10	H11	0.962568
O10	H13	0.963549
O14	H15	0.971305
O16	H17	0.979837
O18	H20	0.981216
O18	H19	0.959539
O21	H22	0.978811
O21	H23	0.964130
O24	H26	0.964700
O24	H25	0.962655
O27	H29	0.980745
O27	H28	0.984724
O30	H31	0.992759
O30	H32	0.994319
O33	H34	0.977196
O33	H35	0.974516
O36	H37	0.961940
O36	H38	0.975397
O39	H41	0.979345
O39	H40	0.973285
O42	H43	0.964750
O42	H44	0.985672
O45	H48	0.960861
O45	H46	0.985645

Total SCF energy

	Value	Units
Total Energy	-1467.79068879	Eh
Nuclear Repulsion	2120.78770908	Eh
Electronic Energy	-3588.57839787	Eh
One Electron Energy	-6281.31355404	Eh
Two Electron Energy	2692.73515616	Eh
Potential Energy	-2926.65168924	Eh
Kinetic Energy	1458.86100046	Eh
Virial Ratio	2.00612100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.93309	6.50356	0.57047
y	-15.62774	15.35417	-0.27357
z	9.25290	-9.93542	-0.68253
μ [Debye]			2.36553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79068879	Eh
Dispersion correction	-0.02444932	Eh
Final Single Point Energy	-1467.64131069	Eh
Nuclear Repulsion	2120.78770908	Eh

JOB |

Atomic coordinates [Å]

48
/15H2O/14H2OBF3OH/gas CONF6_orca
B	0.568742	1.340552	-0.808240
F	0.731498	0.798275	-2.124237
F	1.835715	1.824819	-0.403366
F	-0.329231	2.414138	-0.884324
O	0.045699	0.355051	0.094438
H	-3.854115	1.629719	-0.586521
H	3.722849	-0.853054	1.256664
O	-0.252635	-3.242158	-2.885649
H	0.646047	-2.876111	-2.774456
O	-2.983760	1.944728	-2.278716
H	-2.851817	1.073911	-2.667054
H	-0.465653	-3.610496	-2.024560
H	-2.110848	2.205681	-1.965101
O	-4.035435	1.297048	0.308481
H	-3.638235	0.410840	0.291112
O	3.153252	-1.083684	2.009464
H	2.848387	-0.216650	2.349154
O	-0.583678	-1.609096	3.700874
H	0.354408	-1.705013	3.878382
H	-0.683257	-0.672974	3.424209
O	-1.663771	-0.861978	-2.878601
H	-1.281764	-1.751717	-3.021801
H	-0.893080	-0.300914	-2.734413
O	4.183560	-0.208878	-0.556182
H	3.604535	0.558799	-0.602088
H	3.787493	-0.840420	-1.168499
O	-0.503980	0.920292	2.684496
H	-1.217223	1.594923	2.608086
H	-0.316429	0.703109	1.746670
O	1.268409	-1.981208	0.388378
H	1.933701	-1.773166	1.095255
H	0.497837	-2.480815	0.769536
O	-2.358593	-0.973797	-0.141195
H	-1.582068	-0.403819	0.023262
H	-2.326435	-1.065217	-1.110880
O	2.229865	1.457881	2.688668
H	2.254623	1.839912	1.806190
H	1.275865	1.382040	2.877168
O	-0.976692	-3.002857	1.339076
H	-1.607422	-2.447285	0.848360
H	-0.948709	-2.613095	2.237084
O	2.088251	-1.866097	-2.142184
H	1.743279	-0.986868	-2.338890
H	1.834260	-2.010779	-1.200852
O	-2.341139	2.746807	1.870839
H	-3.025557	2.234393	1.380431
H	0.575142	-0.478405	0.161294
H	-1.779033	3.100686	1.176534

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	O5	1.435135
B1	F3	1.415506
B1	F2	1.432621
B1	F4	1.401689
O5	H47	0.989661
H6	O14	0.971893
H7	O16	0.971771
O8	H9	0.976721
O8	H12	0.960481
O10	H11	0.962568
O10	H13	0.963549
O14	H15	0.971305
O16	H17	0.979837
O18	H20	0.981216
O18	H19	0.959539
O21	H22	0.978811
O21	H23	0.964130
O24	H26	0.964700
O24	H25	0.962655
O27	H29	0.980745
O27	H28	0.984724
O30	H31	0.992759
O30	H32	0.994319
O33	H34	0.977196
O33	H35	0.974516
O36	H37	0.961940
O36	H38	0.975397
O39	H41	0.979345
O39	H40	0.973285
O42	H43	0.964750
O42	H44	0.985672
O45	H48	0.960861
O45	H46	0.985645

Total SCF energy

	Value	Units
Total Energy	-1467.79068665	Eh
Nuclear Repulsion	2120.78770908	Eh
Electronic Energy	-3588.57839573	Eh
One Electron Energy	-6281.31319118	Eh
Two Electron Energy	2692.73479545	Eh
Potential Energy	-2926.65155043	Eh
Kinetic Energy	1458.86086379	Eh
Virial Ratio	2.00612109

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.93309	6.50348	0.57039
y	-15.62774	15.35403	-0.27371
z	9.25290	-9.93540	-0.68251
μ [Debye]			2.36548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1467.79068665	Eh
Dispersion correction	-0.02444932	Eh
Final Single Point Energy	-1467.64130855	Eh
Nuclear Repulsion	2120.78770908	Eh

Report data

This HTML file

Title:	/15H2O/14H2OBF3OH/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496637
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 )

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