/15H2O/15-agua-BF3/water CONF155

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF155_orca
B	0.974538	-1.062357	-1.481291
F	2.351061	-0.744776	-1.331802
F	0.680264	-1.049069	-2.858279
F	0.788125	-2.366608	-0.990622
O	0.131132	-0.162151	-0.737201
H	-0.695814	-3.961842	-2.248312
H	-3.228164	0.251397	0.421166
O	-2.533544	0.143139	-1.251137
H	-1.573327	-0.005929	-1.094099
O	-3.110156	-2.460417	1.118278
H	-3.169844	-2.558676	0.086292
H	-2.586970	0.858490	-1.893218
H	-3.265274	-1.450550	1.294977
O	-1.309747	-3.590439	-2.889071
H	-0.859942	-2.793793	-3.193333
O	-3.501164	0.025981	1.333606
H	-2.841896	0.468662	1.911245
O	2.165755	3.218550	2.119354
H	2.673631	3.657319	2.808758
H	2.411819	2.259601	2.159796
O	2.588830	3.578567	-0.605112
H	3.197518	2.848489	-0.842491
H	2.544155	3.552587	0.370071
O	-3.320925	-2.473401	-1.395166
H	-2.602797	-2.930493	-1.887240
H	-3.131245	-1.520273	-1.517982
O	2.779188	0.624109	2.054610
H	1.899884	0.183160	2.069410
H	3.058488	0.557704	1.134190
O	-1.555095	1.261122	2.791057
H	-1.215720	2.094611	2.364532
H	-1.663300	1.456557	3.727141
O	-0.737921	-2.976048	1.835653
H	-0.332377	-2.081727	1.964037
H	-0.291823	-3.323642	1.054967
O	0.303635	-0.507939	1.943669
H	0.222855	-0.359950	0.972009
H	-0.347156	0.112073	2.345206
O	4.213021	1.459160	-1.251548
H	4.716604	1.283473	-0.451700
H	3.573190	0.736549	-1.292872
O	0.216920	2.483979	-1.002415
H	1.112234	2.913934	-0.930374
H	-0.174452	2.806072	-1.820793
O	-0.552201	3.388052	1.587688
H	0.374218	3.392931	1.899990
H	0.280807	0.801201	-0.898634
H	-0.468074	3.118770	0.654936
H	-2.144659	-2.683522	1.405479

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.440616
B1	F2	1.420570
B1	F3	1.408144
B1	F4	1.405908
O5	H47	0.988185
H6	O14	0.961991
H7	O16	0.978718
O8	H9	0.984327
O8	H12	0.962730
O10	H11	1.038370
O10	H49	1.031719
O10	H13	1.036878
O14	H15	0.964129
O16	H17	0.981971
O18	H20	0.990841
O18	H19	0.962151
O21	H23	0.976551
O21	H22	0.979726
O24	H26	0.979548
O24	H25	0.983249
O27	H28	0.983784
O27	H29	0.964153
O30	H31	0.995893
O30	H32	0.962370
O33	H35	0.964000
O33	H34	0.990332
O36	H37	0.986179
O36	H38	0.984467
O39	H40	0.961363
O39	H41	0.966053
O42	H43	0.995810
O42	H44	0.962631
O45	H48	0.974483
O45	H46	0.977655

Solvation input


CPCM Dielectric	-0.11785141Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36064924	Eh
Nuclear Repulsion	2098.97560105	Eh
Electronic Energy	-3567.33625029	Eh
One Electron Energy	-6216.26331341	Eh
Two Electron Energy	2648.92706312	Eh
Potential Energy	-2927.49541843	Eh
Kinetic Energy	1459.13476918	Eh
Virial Ratio	2.00632284

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.39221	9.66170	0.26949
y	15.01914	-12.90957	2.10958
z	16.90350	-15.13530	1.76820
μ [Debye]			7.03002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36064924	Eh
Dispersion correction	-0.02370024	Eh
Final Single Point Energy	-1468.21038108	Eh
CPCM Dielectric	-0.11785141	Eh
Nuclear Repulsion	2098.97560105	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF155_orca
B	0.977716	-1.064333	-1.483723
F	2.354647	-0.743785	-1.334707
F	0.685069	-1.052044	-2.861990
F	0.794266	-2.369534	-0.993044
O	0.131426	-0.165530	-0.739557
H	-0.702109	-3.965804	-2.249724
H	-3.228185	0.254967	0.422144
O	-2.536004	0.143828	-1.251944
H	-1.576906	-0.007289	-1.094768
O	-3.110751	-2.459038	1.118287
H	-3.170387	-2.556874	0.086450
H	-2.587001	0.858731	-1.894709
H	-3.265972	-1.449233	1.296060
O	-1.316001	-3.595334	-2.892150
H	-0.865360	-2.800344	-3.198946
O	-3.499280	0.027785	1.335217
H	-2.838954	0.470990	1.911751
O	2.163269	3.224649	2.121905
H	2.671174	3.661620	2.812198
H	2.405023	2.265074	2.164861
O	2.589559	3.578459	-0.603332
H	3.200773	2.849565	-0.839776
H	2.543902	3.553502	0.372374
O	-3.323283	-2.473665	-1.394688
H	-2.606871	-2.931075	-1.888679
H	-3.133185	-1.520475	-1.518776
O	2.779771	0.628836	2.056098
H	1.900629	0.188305	2.071845
H	3.062333	0.558247	1.137841
O	-1.553650	1.259925	2.793064
H	-1.214289	2.093437	2.366610
H	-1.660945	1.455104	3.729468
O	-0.738111	-2.976008	1.835216
H	-0.330782	-2.082036	1.963321
H	-0.292754	-3.325192	1.054537
O	0.307203	-0.508064	1.943377
H	0.220614	-0.363337	0.971742
H	-0.345217	0.110169	2.345419
O	4.216229	1.459297	-1.253539
H	4.716935	1.284193	-0.450349
H	3.575713	0.736369	-1.296668
O	0.217171	2.482124	-1.003974
H	1.110534	2.915232	-0.929003
H	-0.174003	2.805775	-1.821569
O	-0.553852	3.387179	1.587561
H	0.371989	3.397317	1.901244
H	0.283921	0.797335	-0.901072
H	-0.466227	3.115981	0.655932
H	-2.145533	-2.682415	1.405748

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.441470
B1	F2	1.421582
B1	F3	1.409047
B1	F4	1.406403
O5	H47	0.988155
H6	O14	0.962716
H7	O16	0.979187
O8	H9	0.983570
O8	H12	0.962722
O10	H11	1.038179
O10	H49	1.031590
O10	H13	1.037016
O14	H15	0.963955
O16	H17	0.982269
O18	H20	0.990492
O18	H19	0.961985
O21	H23	0.977092
O21	H22	0.980191
O24	H26	0.979850
O24	H25	0.983106
O27	H28	0.983466
O27	H29	0.963338
O30	H31	0.995877
O30	H32	0.962528
O33	H35	0.964226
O33	H34	0.990714
O36	H37	0.986163
O36	H38	0.984633
O39	H40	0.962539
O39	H41	0.966823
O42	H43	0.995641
O42	H44	0.962408
O45	H48	0.974248
O45	H46	0.977590

Solvation input


CPCM Dielectric	-0.11802490Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.36045206	Eh
Nuclear Repulsion	2097.85249233	Eh
Electronic Energy	-3566.21294439	Eh
One Electron Energy	-6214.02953815	Eh
Two Electron Energy	2647.81659376	Eh
Potential Energy	-2927.47908605	Eh
Kinetic Energy	1459.11863399	Eh
Virial Ratio	2.00633384

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.43805	9.68698	0.24893
y	15.03510	-12.92639	2.10871
z	16.93978	-15.15358	1.78620
μ [Debye]			7.05280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.36045206	Eh
Dispersion correction	-0.02367456	Eh
Final Single Point Energy	-1468.21041994	Eh
CPCM Dielectric	-0.1180249	Eh
Nuclear Repulsion	2097.85249233	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF155_orca
B	0.987097	-1.072647	-1.492455
F	2.364601	-0.743037	-1.343371
F	0.697890	-1.061563	-2.873448
F	0.810523	-2.380012	-1.002449
O	0.133127	-0.178399	-0.748077
H	-0.721140	-3.980096	-2.257232
H	-3.224192	0.263497	0.426578
O	-2.543093	0.145348	-1.255259
H	-1.585773	-0.008617	-1.101441
O	-3.112661	-2.452370	1.119142
H	-3.177884	-2.552585	0.088225
H	-2.591645	0.859456	-1.899157
H	-3.263271	-1.441678	1.297310
O	-1.336999	-3.611937	-2.900697
H	-0.884903	-2.821559	-3.216316
O	-3.494422	0.034934	1.340170
H	-2.831212	0.477054	1.915637
O	2.151980	3.242842	2.133778
H	2.658785	3.681627	2.823498
H	2.404154	2.286959	2.174137
O	2.591155	3.580633	-0.594089
H	3.205079	2.853678	-0.832254
H	2.544237	3.554815	0.382408
O	-3.331384	-2.473947	-1.393140
H	-2.618339	-2.932900	-1.889931
H	-3.140507	-1.520967	-1.521223
O	2.778779	0.642890	2.065984
H	1.902156	0.198653	2.075568
H	3.074746	0.571182	1.153352
O	-1.549104	1.255583	2.798578
H	-1.213140	2.089727	2.370809
H	-1.653442	1.450615	3.735637
O	-0.739475	-2.978055	1.832812
H	-0.328672	-2.085363	1.961974
H	-0.295033	-3.329520	1.052262
O	0.314861	-0.511437	1.942259
H	0.229892	-0.363477	0.971256
H	-0.337903	0.107182	2.343384
O	4.222801	1.461559	-1.256511
H	4.720776	1.285130	-0.449804
H	3.583008	0.736481	-1.304147
O	0.219146	2.477009	-1.004675
H	1.113290	2.906521	-0.928244
H	-0.170500	2.805157	-1.820896
O	-0.560381	3.385539	1.588378
H	0.364112	3.402492	1.905188
H	0.291059	0.782978	-0.911004
H	-0.466415	3.111569	0.658552
H	-2.147614	-2.678544	1.403042

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.443275
B1	F2	1.424214
B1	F3	1.410994
B1	F4	1.407298
O5	H47	0.987792
H6	O14	0.963779
H7	O16	0.979753
O8	H9	0.981747
O8	H12	0.962763
O10	H11	1.037828
O10	H49	1.031053
O10	H13	1.037268
O14	H15	0.963693
O16	H17	0.983097
O18	H20	0.989410
O18	H19	0.961820
O21	H23	0.977964
O21	H22	0.980861
O24	H26	0.980311
O24	H25	0.982788
O27	H28	0.982805
O27	H29	0.962100
O30	H31	0.995818
O30	H32	0.962810
O33	H35	0.964528
O33	H34	0.991131
O36	H37	0.985880
O36	H38	0.984729
O39	H40	0.964304
O39	H41	0.968164
O42	H43	0.994895
O42	H44	0.962144
O45	H48	0.973892
O45	H46	0.977417

Solvation input


CPCM Dielectric	-0.11881983Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35976236	Eh
Nuclear Repulsion	2094.45176618	Eh
Electronic Energy	-3562.81152854	Eh
One Electron Energy	-6207.26927282	Eh
Two Electron Energy	2644.45774428	Eh
Potential Energy	-2927.45762139	Eh
Kinetic Energy	1459.09785903	Eh
Virial Ratio	2.00634769

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.52570	9.76448	0.23878
y	15.10470	-12.99025	2.11445
z	17.02074	-15.22556	1.79518
μ [Debye]			7.07633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35976236	Eh
Dispersion correction	-0.02359474	Eh
Final Single Point Energy	-1468.21044172	Eh
CPCM Dielectric	-0.11881983	Eh
Nuclear Repulsion	2094.45176618	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF155_orca
B	0.991895	-1.078751	-1.498692
F	2.368948	-0.746189	-1.347873
F	0.703738	-1.066180	-2.879825
F	0.816377	-2.386522	-1.010107
O	0.136392	-0.186210	-0.754088
H	-0.731148	-3.986792	-2.261456
H	-3.222118	0.267952	0.429243
O	-2.545706	0.146468	-1.256964
H	-1.588634	-0.009980	-1.105873
O	-3.113305	-2.448394	1.119438
H	-3.176759	-2.548600	0.088563
H	-2.593666	0.860042	-1.901571
H	-3.262797	-1.437493	1.298115
O	-1.349691	-3.620904	-2.903104
H	-0.897458	-2.833678	-3.226584
O	-3.491057	0.038867	1.342762
H	-2.825943	0.478836	1.918145
O	2.147489	3.254267	2.138020
H	2.652364	3.692892	2.829501
H	2.393490	2.297418	2.184201
O	2.593581	3.580986	-0.590262
H	3.206696	2.853087	-0.825441
H	2.544467	3.558812	0.385882
O	-3.337695	-2.472858	-1.392192
H	-2.628162	-2.934894	-1.891120
H	-3.144884	-1.520788	-1.522535
O	2.780238	0.653451	2.074189
H	1.906598	0.203190	2.077496
H	3.084341	0.583427	1.163766
O	-1.544764	1.252502	2.800633
H	-1.211492	2.087711	2.372912
H	-1.648549	1.446710	3.737883
O	-0.739282	-2.977964	1.830830
H	-0.325927	-2.086685	1.959270
H	-0.296801	-3.331080	1.050048
O	0.320616	-0.512553	1.940321
H	0.232425	-0.368588	0.969270
H	-0.333381	0.104665	2.341175
O	4.225177	1.462043	-1.256109
H	4.722524	1.284249	-0.450029
H	3.586061	0.736841	-1.305261
O	0.221980	2.472920	-1.005029
H	1.112616	2.908024	-0.924780
H	-0.168464	2.803879	-1.819849
O	-0.564421	3.384508	1.587944
H	0.359746	3.407497	1.905911
H	0.296023	0.774379	-0.916342
H	-0.468107	3.108182	0.658990
H	-2.149484	-2.676415	1.404982

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.443243
B1	F2	1.424647
B1	F3	1.410929
B1	F4	1.407049
O5	H47	0.987188
H6	O14	0.963422
H7	O16	0.979451
O8	H9	0.981474
O8	H12	0.962812
O10	H11	1.037676
O10	H49	1.030767
O10	H13	1.037398
O14	H15	0.963784
O16	H17	0.983369
O18	H20	0.989045
O18	H19	0.961996
O21	H23	0.977630
O21	H22	0.980335
O24	H26	0.980103
O24	H25	0.982773
O27	H28	0.982849
O27	H29	0.962420
O30	H31	0.995786
O30	H32	0.962770
O33	H35	0.964417
O33	H34	0.990827
O36	H37	0.985618
O36	H38	0.984558
O39	H40	0.963706
O39	H41	0.967886
O42	H43	0.994479
O42	H44	0.962243
O45	H48	0.973955
O45	H46	0.977607

Solvation input


CPCM Dielectric	-0.11910591Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35943451	Eh
Nuclear Repulsion	2092.83577241	Eh
Electronic Energy	-3561.19520693	Eh
One Electron Energy	-6204.05842636	Eh
Two Electron Energy	2642.86321944	Eh
Potential Energy	-2927.45387415	Eh
Kinetic Energy	1459.09443964	Eh
Virial Ratio	2.00634983

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.57880	9.79638	0.21758
y	15.15079	-13.03766	2.11313
z	17.07946	-15.27360	1.80586
μ [Debye]			7.08691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35943451	Eh
Dispersion correction	-0.02355374	Eh
Final Single Point Energy	-1468.21046177	Eh
CPCM Dielectric	-0.11910591	Eh
Nuclear Repulsion	2092.83577241	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF155_orca
B	0.996254	-1.086953	-1.507193
F	2.372596	-0.754617	-1.354138
F	0.708703	-1.071910	-2.887308
F	0.819842	-2.394629	-1.020920
O	0.141626	-0.195211	-0.761853
H	-0.744312	-3.994326	-2.266293
H	-3.220573	0.272758	0.431451
O	-2.546358	0.147566	-1.259382
H	-1.589433	-0.012448	-1.110284
O	-3.112967	-2.444213	1.120881
H	-3.183764	-2.546653	0.090555
H	-2.593371	0.860733	-1.904564
H	-3.262534	-1.433074	1.299400
O	-1.365220	-3.630604	-2.905859
H	-0.913840	-2.845480	-3.235466
O	-3.486907	0.042775	1.344837
H	-2.820520	0.480853	1.920399
O	2.141099	3.266298	2.144297
H	2.643008	3.708432	2.836016
H	2.389076	2.310180	2.193517
O	2.595335	3.582366	-0.585466
H	3.207802	2.854456	-0.819174
H	2.545190	3.562978	0.389906
O	-3.344876	-2.471194	-1.390886
H	-2.636319	-2.935317	-1.889138
H	-3.152093	-1.519761	-1.522504
O	2.783605	0.666309	2.086127
H	1.910882	0.214120	2.084965
H	3.091190	0.597887	1.176256
O	-1.537976	1.247750	2.801519
H	-1.208357	2.084677	2.374258
H	-1.642062	1.440632	3.738869
O	-0.738195	-2.978028	1.827860
H	-0.322467	-2.088496	1.955817
H	-0.296864	-3.332556	1.047379
O	0.328630	-0.514188	1.936084
H	0.238167	-0.374841	0.964950
H	-0.326974	0.100892	2.337023
O	4.225806	1.462760	-1.252665
H	4.723311	1.283589	-0.448401
H	3.588124	0.737463	-1.303314
O	0.225010	2.468640	-1.003684
H	1.113952	2.905809	-0.920910
H	-0.164877	2.801892	-1.818009
O	-0.569910	3.383530	1.587068
H	0.353864	3.412565	1.906305
H	0.301021	0.764822	-0.922155
H	-0.471843	3.105393	0.658746
H	-2.147477	-2.671486	1.399864

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.442610
B1	F2	1.424145
B1	F3	1.409833
B1	F4	1.406271
O5	H47	0.986289
H6	O14	0.962738
H7	O16	0.978826
O8	H9	0.981601
O8	H12	0.962848
O10	H11	1.037824
O10	H49	1.030367
O10	H13	1.037613
O14	H15	0.963745
O16	H17	0.983492
O18	H20	0.988978
O18	H19	0.962222
O21	H23	0.976853
O21	H22	0.979586
O24	H26	0.979650
O24	H25	0.982710
O27	H28	0.982915
O27	H29	0.962889
O30	H31	0.995815
O30	H32	0.962633
O33	H35	0.964165
O33	H34	0.990187
O36	H37	0.985242
O36	H38	0.984323
O39	H40	0.962525
O39	H41	0.967088
O42	H43	0.994076
O42	H44	0.962390
O45	H48	0.974043
O45	H46	0.977811

Solvation input


CPCM Dielectric	-0.11943780Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35910123	Eh
Nuclear Repulsion	2091.25802829	Eh
Electronic Energy	-3559.61712952	Eh
One Electron Energy	-6200.92509960	Eh
Two Electron Energy	2641.30797007	Eh
Potential Energy	-2927.46800429	Eh
Kinetic Energy	1459.10890306	Eh
Virial Ratio	2.00633962

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.62616	9.82348	0.19732
y	15.22637	-13.10367	2.12269
z	17.15329	-15.34113	1.81216
μ [Debye]			7.11189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35910123	Eh
Dispersion correction	-0.02351323	Eh
Final Single Point Energy	-1468.21048103	Eh
CPCM Dielectric	-0.1194378	Eh
Nuclear Repulsion	2091.25802829	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/water CONF155_orca
B	0.996254	-1.086953	-1.507193
F	2.372596	-0.754617	-1.354138
F	0.708703	-1.071910	-2.887308
F	0.819842	-2.394629	-1.020920
O	0.141626	-0.195211	-0.761853
H	-0.744312	-3.994326	-2.266293
H	-3.220573	0.272758	0.431451
O	-2.546358	0.147566	-1.259382
H	-1.589433	-0.012448	-1.110284
O	-3.112967	-2.444213	1.120881
H	-3.183764	-2.546653	0.090555
H	-2.593371	0.860733	-1.904564
H	-3.262534	-1.433074	1.299400
O	-1.365220	-3.630604	-2.905859
H	-0.913840	-2.845480	-3.235466
O	-3.486907	0.042775	1.344837
H	-2.820520	0.480853	1.920399
O	2.141099	3.266298	2.144297
H	2.643008	3.708432	2.836016
H	2.389076	2.310180	2.193517
O	2.595335	3.582366	-0.585466
H	3.207802	2.854456	-0.819174
H	2.545190	3.562978	0.389906
O	-3.344876	-2.471194	-1.390886
H	-2.636319	-2.935317	-1.889138
H	-3.152093	-1.519761	-1.522504
O	2.783605	0.666309	2.086127
H	1.910882	0.214120	2.084965
H	3.091190	0.597887	1.176256
O	-1.537976	1.247750	2.801519
H	-1.208357	2.084677	2.374258
H	-1.642062	1.440632	3.738869
O	-0.738195	-2.978028	1.827860
H	-0.322467	-2.088496	1.955817
H	-0.296864	-3.332556	1.047379
O	0.328630	-0.514188	1.936084
H	0.238167	-0.374841	0.964950
H	-0.326974	0.100892	2.337023
O	4.225806	1.462760	-1.252665
H	4.723311	1.283589	-0.448401
H	3.588124	0.737463	-1.303314
O	0.225010	2.468640	-1.003684
H	1.113952	2.905809	-0.920910
H	-0.164877	2.801892	-1.818009
O	-0.569910	3.383530	1.587068
H	0.353864	3.412565	1.906305
H	0.301021	0.764822	-0.922155
H	-0.471843	3.105393	0.658746
H	-2.147477	-2.671486	1.399864

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	O5	1.442610
B1	F2	1.424145
B1	F3	1.409833
B1	F4	1.406271
O5	H47	0.986289
H6	O14	0.962738
H7	O16	0.978826
O8	H9	0.981601
O8	H12	0.962848
O10	H11	1.037824
O10	H49	1.030367
O10	H13	1.037613
O14	H15	0.963745
O16	H17	0.983492
O18	H20	0.988978
O18	H19	0.962222
O21	H23	0.976853
O21	H22	0.979586
O24	H26	0.979650
O24	H25	0.982710
O27	H28	0.982915
O27	H29	0.962889
O30	H31	0.995815
O30	H32	0.962633
O33	H35	0.964165
O33	H34	0.990187
O36	H37	0.985242
O36	H38	0.984323
O39	H40	0.962525
O39	H41	0.967088
O42	H43	0.994076
O42	H44	0.962390
O45	H48	0.974043
O45	H46	0.977811

Solvation input


CPCM Dielectric	-0.11943682Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1468.35907698	Eh
Nuclear Repulsion	2091.25802829	Eh
Electronic Energy	-3559.61710527	Eh
One Electron Energy	-6200.92356938	Eh
Two Electron Energy	2641.30646411	Eh
Potential Energy	-2927.46606800	Eh
Kinetic Energy	1459.10699101	Eh
Virial Ratio	2.00634092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.62616	9.82343	0.19728
y	15.22637	-13.10370	2.12266
z	17.15329	-15.34094	1.81235
μ [Debye]			7.11214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.35907698	Eh
Dispersion correction	-0.02351323	Eh
Final Single Point Energy	-1468.21045679	Eh
CPCM Dielectric	-0.11943682	Eh
Nuclear Repulsion	2091.25802829	Eh

Report data

This HTML file

Title:	/15H2O/15-agua-BF3/water CONF155_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496679
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30BF3O15
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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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