/21H2O/21-agua-BF3/Neutral/water CONF39

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF39_orca
B	-0.211332	0.133249	1.909123
F	0.600495	-0.168328	3.039787
F	-1.438094	-0.554447	2.091707
F	-0.467524	1.517391	1.944848
O	0.373020	-0.299581	0.676969
H	1.126270	0.259587	0.381754
H	2.515741	-0.154893	-2.784943
H	-1.310511	-2.527870	2.726472
H	-0.501919	-4.853188	-1.601485
H	1.045041	3.965150	0.627218
O	2.558659	0.894089	-2.733857
H	1.678455	1.266917	-3.155537
O	2.421282	1.255586	-0.207762
H	3.189696	0.839573	0.249557
H	2.531853	1.111505	-1.738439
H	2.281320	2.159848	0.171615
O	-0.532428	-4.099320	-1.004154
H	-1.382980	-4.164021	-0.501511
O	-1.082164	-3.463722	2.683540
H	-0.239934	-3.459871	2.201122
O	1.951182	3.673665	0.848905
H	1.925293	3.509066	1.797224
O	-0.645018	4.445741	0.186357
H	-1.389969	4.274798	0.820786
H	-0.833805	5.290168	-0.235824
O	-4.635512	2.898816	0.266948
H	-4.237150	2.343919	-0.442232
H	-5.128399	2.278025	0.812344
O	3.629110	-2.515006	-0.582967
H	2.861867	-2.794319	-0.049671
H	3.968082	-1.730984	-0.113111
O	4.318170	-0.238398	0.935114
H	5.221069	0.042940	1.113900
H	3.962751	-0.590301	1.787531
O	-2.731594	-4.042149	0.517946
H	-3.040604	-3.162266	0.254795
H	-2.222202	-3.881269	1.339880
O	-2.613844	3.762150	1.840394
H	-3.349412	3.449806	1.260471
H	-2.212307	2.951843	2.172213
O	3.203964	-1.305061	3.129577
H	2.319171	-0.911387	3.122847
H	3.058549	-2.209508	2.831530
O	-1.431677	-0.193656	-3.953193
H	-2.160588	0.288743	-3.547013
H	-1.072188	-0.733235	-3.222056
O	2.363422	-1.589027	-2.769326
H	2.865599	-1.931529	-1.985753
H	1.419679	-1.665782	-2.507418
O	1.257908	-3.072473	0.906679
H	0.998342	-2.135945	0.836582
H	0.724813	-3.519538	0.222424
O	-3.098155	-1.207104	-0.398316
H	-2.372355	-1.395507	-1.006986
H	-2.649131	-0.920076	0.407509
O	-0.875188	2.291444	-1.371973
H	-0.795603	3.122796	-0.842821
H	-0.483074	1.604462	-0.820823
O	-3.464141	1.371981	-1.659297
H	-3.424484	0.497686	-1.235109
H	-2.550642	1.716107	-1.579483
O	0.429690	1.818250	-3.679297
H	-0.159901	1.073224	-3.934665
H	-0.007924	2.151377	-2.862111
O	-0.241907	-1.578826	-1.881746
H	-0.394049	-2.519350	-1.623634
H	-0.101530	-1.102758	-1.043531

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.424224
B1	O5	1.430738
B1	F3	1.418171
B1	F4	1.408105
O5	H6	0.983466
H7	O11	1.051102
H8	O19	0.964264
H9	O17	0.962316
H10	O21	0.977343
O11	H15	1.019238
O11	H12	1.044784
O13	H16	0.990558
O13	H14	0.986239
O17	H18	0.990088
O19	H20	0.970615
O21	H22	0.962846
O23	H24	0.993314
O23	H25	0.962774
O26	H28	0.962172
O26	H27	0.984652
O29	H30	0.975234
O29	H31	0.974863
O32	H34	0.988318
O32	H33	0.962467
O35	H37	0.980274
O35	H36	0.968984
O38	H40	0.963293
O38	H39	0.987385
O41	H43	0.963329
O41	H42	0.968444
O44	H45	0.963848
O44	H46	0.977210
O47	H49	0.982414
O47	H48	0.991704
O50	H51	0.974358
O50	H52	0.975839
O53	H55	0.966106
O53	H54	0.965795
O56	H57	0.988677
O56	H58	0.964087
O59	H61	0.979425
O59	H60	0.972574
O62	H64	0.985024
O62	H63	0.983816
O65	H66	0.987094
O65	H67	0.974141

Solvation input


CPCM Dielectric	-0.15627888Eh
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	-1926.11274305	Eh
Nuclear Repulsion	3404.88632279	Eh
Electronic Energy	-5330.99906584	Eh
One Electron Energy	-9451.11441881	Eh
Two Electron Energy	4120.11535297	Eh
Potential Energy	-3839.98449515	Eh
Kinetic Energy	1913.87175210	Eh
Virial Ratio	2.00639593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.51657	-1.94842	1.56815
y	-2.50339	2.79261	0.28921
z	-20.01147	20.33661	0.32514
μ [Debye]			4.13654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11274305	Eh
Dispersion correction	-0.03531728	Eh
Final Single Point Energy	-1925.91073085	Eh
CPCM Dielectric	-0.15627888	Eh
Nuclear Repulsion	3404.88632279	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF39_orca
B	-0.213421	0.133392	1.907993
F	0.599316	-0.167509	3.037501
F	-1.441486	-0.551727	2.093091
F	-0.468066	1.517911	1.942666
O	0.369687	-0.301931	0.675882
H	1.121759	0.257854	0.379436
H	2.517011	-0.155094	-2.784317
H	-1.313225	-2.528435	2.728069
H	-0.501623	-4.852075	-1.603677
H	1.046337	3.967861	0.624973
O	2.559049	0.894048	-2.732638
H	1.679136	1.266218	-3.155107
O	2.417205	1.255328	-0.206705
H	3.185976	0.840111	0.250622
H	2.530444	1.111052	-1.737210
H	2.277970	2.160202	0.171508
O	-0.532507	-4.098315	-1.006266
H	-1.381738	-4.164832	-0.501682
O	-1.082479	-3.463646	2.682307
H	-0.240658	-3.457408	2.199066
O	1.951447	3.675144	0.849264
H	1.921126	3.507252	1.796595
O	-0.643535	4.445772	0.185255
H	-1.388482	4.274783	0.819692
H	-0.831954	5.290364	-0.236708
O	-4.634705	2.900563	0.268008
H	-4.236144	2.345821	-0.441073
H	-5.123586	2.278928	0.815846
O	3.630531	-2.513787	-0.581892
H	2.862439	-2.793299	-0.050055
H	3.968218	-1.729343	-0.111996
O	4.317586	-0.235665	0.935122
H	5.220423	0.045965	1.113660
H	3.962186	-0.587773	1.787288
O	-2.731303	-4.042238	0.516512
H	-3.040255	-3.161706	0.255616
H	-2.221143	-3.883127	1.338301
O	-2.610932	3.762294	1.839140
H	-3.346579	3.449231	1.260026
H	-2.208961	2.953355	2.173250
O	3.203404	-1.304693	3.129040
H	2.317550	-0.913093	3.121286
H	3.060985	-2.210364	2.833920
O	-1.433399	-0.195056	-3.953331
H	-2.160413	0.287605	-3.544392
H	-1.071668	-0.735030	-3.223768
O	2.366704	-1.588971	-2.768953
H	2.868996	-1.930751	-1.985093
H	1.423077	-1.666810	-2.507155
O	1.256870	-3.073400	0.904777
H	0.996928	-2.136956	0.834989
H	0.724434	-3.520332	0.219864
O	-3.098904	-1.206108	-0.395610
H	-2.375513	-1.396448	-1.006347
H	-2.646811	-0.920186	0.408784
O	-0.874584	2.289595	-1.370107
H	-0.794663	3.121675	-0.842184
H	-0.483732	1.603051	-0.817502
O	-3.463174	1.371627	-1.656785
H	-3.424047	0.497330	-1.232648
H	-2.549364	1.714991	-1.578521
O	0.429169	1.815950	-3.678738
H	-0.160480	1.070782	-3.933372
H	-0.007821	2.149364	-2.861503
O	-0.239789	-1.579025	-1.883320
H	-0.393922	-2.519038	-1.625690
H	-0.103665	-1.102081	-1.045361

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.423682
B1	O5	1.430950
B1	F3	1.418377
B1	F4	1.408169
O5	H6	0.983286
H7	O11	1.051255
H8	O19	0.964343
H9	O17	0.962293
H10	O21	0.977350
O11	H15	1.019208
O11	H12	1.044623
O13	H16	0.990570
O13	H14	0.986186
O17	H18	0.990062
O19	H20	0.970682
O21	H22	0.962571
O23	H24	0.993325
O23	H25	0.962751
O26	H28	0.962061
O26	H27	0.984574
O29	H30	0.975163
O29	H31	0.974775
O32	H34	0.988168
O32	H33	0.962448
O35	H36	0.968945
O35	H37	0.980264
O38	H40	0.963116
O38	H39	0.987197
O41	H43	0.963130
O41	H42	0.968580
O44	H45	0.963713
O44	H46	0.977079
O47	H49	0.982359
O47	H48	0.991740
O50	H51	0.974355
O50	H52	0.975880
O53	H54	0.965673
O53	H55	0.966017
O56	H57	0.988659
O56	H58	0.964096
O59	H61	0.979323
O59	H60	0.972532
O62	H64	0.984885
O62	H63	0.983768
O65	H67	0.973746
O65	H66	0.986790

Solvation input


CPCM Dielectric	-0.15626518Eh
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	-1926.11281338	Eh
Nuclear Repulsion	3405.27451262	Eh
Electronic Energy	-5331.38732600	Eh
One Electron Energy	-9451.88102291	Eh
Two Electron Energy	4120.49369692	Eh
Potential Energy	-3839.99156695	Eh
Kinetic Energy	1913.87875357	Eh
Virial Ratio	2.00639229

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.53541	-1.96347	1.57193
y	-2.51746	2.79647	0.27901
z	-19.99929	20.33020	0.33092
μ [Debye]			4.14424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11281338	Eh
Dispersion correction	-0.03532684	Eh
Final Single Point Energy	-1925.91077307	Eh
CPCM Dielectric	-0.15626518	Eh
Nuclear Repulsion	3405.27451262	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF39_orca
B	-0.221140	0.133201	1.905033
F	0.592812	-0.167652	3.031691
F	-1.452878	-0.545056	2.094741
F	-0.471077	1.518914	1.936780
O	0.358716	-0.308379	0.672919
H	1.107757	0.253719	0.374451
H	2.524777	-0.156220	-2.779791
H	-1.319441	-2.528801	2.729295
H	-0.500555	-4.850103	-1.610689
H	1.046012	3.974244	0.622016
O	2.560281	0.893822	-2.728508
H	1.679101	1.259392	-3.152460
O	2.403136	1.255136	-0.203633
H	3.173220	0.842266	0.253221
H	2.526116	1.110981	-1.733337
H	2.266133	2.161289	0.172175
O	-0.531628	-4.097019	-1.012513
H	-1.383620	-4.160325	-0.512362
O	-1.083182	-3.462422	2.679206
H	-0.243232	-3.452680	2.192364
O	1.950248	3.680151	0.848313
H	1.913749	3.505671	1.793915
O	-0.638499	4.446663	0.179764
H	-1.382214	4.275952	0.816172
H	-0.826300	5.291551	-0.241714
O	-4.627565	2.906196	0.272898
H	-4.230509	2.348992	-0.434825
H	-5.110117	2.285297	0.826956
O	3.634985	-2.508613	-0.577569
H	2.865530	-2.788978	-0.048486
H	3.969935	-1.722910	-0.108104
O	4.314283	-0.225460	0.936136
H	5.216785	0.058045	1.113217
H	3.960783	-0.580592	1.787339
O	-2.728145	-4.045317	0.513960
H	-3.040606	-3.165667	0.254317
H	-2.219302	-3.884261	1.336107
O	-2.597960	3.763674	1.837341
H	-3.336417	3.453647	1.260731
H	-2.195765	2.955727	2.172531
O	3.201105	-1.304358	3.128377
H	2.313701	-0.916003	3.116823
H	3.065424	-2.211861	2.836933
O	-1.437959	-0.200500	-3.953045
H	-2.162904	0.282175	-3.540851
H	-1.073779	-0.740748	-3.225246
O	2.378505	-1.588675	-2.767903
H	2.879850	-1.930272	-1.983078
H	1.434782	-1.668530	-2.507511
O	1.252248	-3.075535	0.898877
H	0.991247	-2.139440	0.828078
H	0.721946	-3.523292	0.212572
O	-3.101152	-1.205795	-0.387984
H	-2.381057	-1.398408	-1.001285
H	-2.645239	-0.921423	0.414832
O	-0.873181	2.283023	-1.364361
H	-0.791345	3.117161	-0.840076
H	-0.484862	1.597652	-0.808520
O	-3.459892	1.368906	-1.648833
H	-3.422283	0.495936	-1.221839
H	-2.546493	1.712947	-1.570559
O	0.427338	1.807921	-3.676833
H	-0.163570	1.064012	-3.931798
H	-0.008168	2.141168	-2.859244
O	-0.232805	-1.580151	-1.890298
H	-0.389329	-2.519587	-1.634218
H	-0.105143	-1.101342	-1.052866

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.422107
B1	O5	1.431548
B1	F3	1.418873
B1	F4	1.408431
O5	H6	0.982904
H7	O11	1.051893
H8	O19	0.964352
H9	O17	0.962245
H10	O21	0.977417
O11	H15	1.019162
O11	H12	1.043961
O13	H16	0.990512
O13	H14	0.986005
O17	H18	0.989974
O19	H20	0.970889
O21	H22	0.962257
O23	H24	0.993614
O23	H25	0.962678
O26	H28	0.961952
O26	H27	0.984379
O29	H30	0.974984
O29	H31	0.974637
O32	H34	0.987739
O32	H33	0.962415
O35	H36	0.968933
O35	H37	0.980197
O38	H40	0.962752
O38	H39	0.986871
O41	H43	0.962762
O41	H42	0.968731
O44	H45	0.963548
O44	H46	0.976825
O47	H49	0.982239
O47	H48	0.991960
O50	H51	0.974376
O50	H52	0.976074
O53	H54	0.965285
O53	H55	0.966042
O56	H57	0.988614
O56	H58	0.964098
O59	H61	0.979178
O59	H60	0.972530
O62	H64	0.984465
O62	H63	0.983656
O65	H67	0.973061
O65	H66	0.986213

Solvation input


CPCM Dielectric	-0.15627726Eh
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	-1926.11304717	Eh
Nuclear Repulsion	3406.61393466	Eh
Electronic Energy	-5332.72698183	Eh
One Electron Energy	-9454.53546152	Eh
Two Electron Energy	4121.80847969	Eh
Potential Energy	-3840.00154197	Eh
Kinetic Energy	1913.88849480	Eh
Virial Ratio	2.00638729

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.59726	-2.02179	1.57547
y	-2.53309	2.79807	0.26498
z	-19.96989	20.31016	0.34027
μ [Debye]			4.15185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11304717	Eh
Dispersion correction	-0.03535929	Eh
Final Single Point Energy	-1925.91084624	Eh
CPCM Dielectric	-0.15627726	Eh
Nuclear Repulsion	3406.61393466	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF39_orca
B	-0.226106	0.132557	1.904061
F	0.586781	-0.170133	3.030223
F	-1.460108	-0.541766	2.093832
F	-0.471956	1.519186	1.934347
O	0.352500	-0.311157	0.671871
H	1.101289	0.251644	0.373791
H	2.527693	-0.156878	-2.779009
H	-1.322773	-2.529665	2.729115
H	-0.500862	-4.849552	-1.616868
H	1.046076	3.979029	0.619351
O	2.561413	0.893652	-2.726276
H	1.681338	1.258060	-3.152613
O	2.394975	1.255561	-0.201987
H	3.165965	0.844427	0.254751
H	2.522458	1.110310	-1.731099
H	2.259130	2.162688	0.171931
O	-0.532524	-4.096090	-1.019198
H	-1.380336	-4.164297	-0.512531
O	-1.084091	-3.462314	2.675205
H	-0.244321	-3.449255	2.188062
O	1.949165	3.682573	0.848602
H	1.907807	3.504718	1.793599
O	-0.634735	4.447737	0.175290
H	-1.376711	4.277711	0.814482
H	-0.822867	5.292520	-0.246243
O	-4.622350	2.910365	0.277613
H	-4.226651	2.351783	-0.429794
H	-5.101288	2.289820	0.835358
O	3.638435	-2.505736	-0.573394
H	2.867421	-2.786367	-0.046819
H	3.970608	-1.718440	-0.104532
O	4.311191	-0.218943	0.937397
H	5.213053	0.067087	1.113713
H	3.959509	-0.576072	1.788292
O	-2.727693	-4.046940	0.510120
H	-3.041467	-3.166842	0.253777
H	-2.217575	-3.887514	1.331969
O	-2.589060	3.766870	1.836978
H	-3.328070	3.456658	1.261158
H	-2.185852	2.959367	2.172195
O	3.199164	-1.303548	3.128397
H	2.310630	-0.918464	3.114522
H	3.068002	-2.211935	2.837441
O	-1.442806	-0.204241	-3.952931
H	-2.165675	0.278618	-3.537100
H	-1.075509	-0.745208	-3.226899
O	2.387328	-1.588729	-2.766215
H	2.887543	-1.928410	-1.979593
H	1.443200	-1.670500	-2.508019
O	1.248433	-3.076358	0.894815
H	0.986715	-2.140390	0.824375
H	0.719671	-3.523887	0.206931
O	-3.102752	-1.205824	-0.383028
H	-2.384536	-1.401002	-0.997649
H	-2.644478	-0.923791	0.419467
O	-0.872925	2.279701	-1.362229
H	-0.789519	3.115011	-0.840130
H	-0.485982	1.594825	-0.804889
O	-3.458840	1.367650	-1.642385
H	-3.422190	0.494871	-1.214742
H	-2.544580	1.710227	-1.565967
O	0.425507	1.801644	-3.676246
H	-0.165059	1.057185	-3.930330
H	-0.008818	2.134658	-2.858077
O	-0.226826	-1.580346	-1.896960
H	-0.388835	-2.518773	-1.640340
H	-0.105162	-1.100410	-1.059132

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.421495
B1	O5	1.431768
B1	F3	1.418973
B1	F4	1.408581
O5	H6	0.982996
H7	O11	1.052393
H8	O19	0.964214
H9	O17	0.962246
H10	O21	0.977759
O11	H15	1.019233
O11	H12	1.043594
O13	H16	0.990529
O13	H14	0.985934
O17	H18	0.990025
O19	H20	0.970924
O21	H22	0.962477
O23	H24	0.993984
O23	H25	0.962674
O26	H28	0.962048
O26	H27	0.984386
O29	H30	0.974935
O29	H31	0.974682
O32	H34	0.987544
O32	H33	0.962422
O35	H36	0.968885
O35	H37	0.980343
O38	H40	0.962813
O38	H39	0.986882
O41	H43	0.962822
O41	H42	0.968491
O44	H45	0.963643
O44	H46	0.977075
O47	H49	0.982206
O47	H48	0.992155
O50	H51	0.974420
O50	H52	0.976246
O53	H54	0.965240
O53	H55	0.966207
O56	H57	0.988578
O56	H58	0.964058
O59	H61	0.979321
O59	H60	0.972607
O62	H64	0.984346
O62	H63	0.983639
O65	H67	0.973189
O65	H66	0.986279

Solvation input


CPCM Dielectric	-0.15633185Eh
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	-1926.11318346	Eh
Nuclear Repulsion	3407.20080601	Eh
Electronic Energy	-5333.31398947	Eh
One Electron Energy	-9455.69863270	Eh
Two Electron Energy	4122.38464323	Eh
Potential Energy	-3840.00232500	Eh
Kinetic Energy	1913.88914153	Eh
Virial Ratio	2.00638702

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.64664	-2.05941	1.58723
y	-2.54001	2.79122	0.25120
z	-19.94957	20.30476	0.35519
μ [Debye]			4.18321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11318346	Eh
Dispersion correction	-0.03537424	Eh
Final Single Point Energy	-1925.9108844	Eh
CPCM Dielectric	-0.15633185	Eh
Nuclear Repulsion	3407.20080601	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF39_orca
B	-0.227806	0.131613	1.904522
F	0.583290	-0.172972	3.031907
F	-1.461849	-0.542870	2.091740
F	-0.472529	1.518404	1.935928
O	0.351850	-0.309936	0.672193
H	1.101900	0.252681	0.375867
H	2.531303	-0.157438	-2.777273
H	-1.322869	-2.530801	2.725824
H	-0.501458	-4.850945	-1.619321
H	1.045330	3.980471	0.618872
O	2.561681	0.893523	-2.725954
H	1.680268	1.254338	-3.152074
O	2.393795	1.257259	-0.202232
H	3.164542	0.846310	0.255237
H	2.522290	1.111234	-1.730961
H	2.257361	2.164400	0.171714
O	-0.533150	-4.097215	-1.021924
H	-1.382395	-4.163690	-0.517387
O	-1.083968	-3.463283	2.672644
H	-0.244419	-3.449138	2.185226
O	1.947918	3.682654	0.849714
H	1.905802	3.505743	1.794998
O	-0.632504	4.448839	0.172315
H	-1.374780	4.279910	0.811656
H	-0.820252	5.293245	-0.250245
O	-4.618496	2.912535	0.282209
H	-4.223928	2.353825	-0.425951
H	-5.098052	2.292294	0.839758
O	3.639636	-2.504536	-0.570324
H	2.867877	-2.785150	-0.044825
H	3.970789	-1.716724	-0.101407
O	4.308769	-0.216688	0.938428
H	5.209903	0.071164	1.115567
H	3.956543	-0.572193	1.789834
O	-2.727700	-4.049771	0.508248
H	-3.042577	-3.169894	0.252519
H	-2.216772	-3.890204	1.329737
O	-2.584038	3.771257	1.838309
H	-3.323100	3.459007	1.263224
H	-2.180324	2.963404	2.172799
O	3.198309	-1.303182	3.128366
H	2.309526	-0.919407	3.115787
H	3.066977	-2.211113	2.835610
O	-1.446701	-0.206463	-3.952451
H	-2.168715	0.276815	-3.535399
H	-1.077713	-0.747379	-3.226678
O	2.391392	-1.588774	-2.764954
H	2.890909	-1.928674	-1.977844
H	1.446874	-1.671255	-2.508110
O	1.246480	-3.075076	0.894080
H	0.984532	-2.139158	0.823232
H	0.718557	-3.522831	0.205716
O	-3.103349	-1.208165	-0.381128
H	-2.385252	-1.402814	-0.996199
H	-2.644929	-0.926366	0.421455
O	-0.873483	2.279774	-1.363879
H	-0.789602	3.115229	-0.842116
H	-0.486605	1.594728	-0.806796
O	-3.459962	1.367282	-1.637985
H	-3.422598	0.493786	-1.211680
H	-2.544630	1.708325	-1.564226
O	0.424160	1.798185	-3.676853
H	-0.167153	1.054357	-3.931200
H	-0.010313	2.131939	-2.858911
O	-0.223766	-1.580778	-1.901696
H	-0.386179	-2.519297	-1.644466
H	-0.103630	-1.101522	-1.062956

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.421846
B1	O5	1.431643
B1	F3	1.418746
B1	F4	1.408568
O5	H6	0.983322
H7	O11	1.052652
H8	O19	0.964067
H9	O17	0.962287
H10	O21	0.978084
O11	H15	1.019294
O11	H12	1.043386
O13	H16	0.990633
O13	H14	0.986006
O17	H18	0.990047
O19	H20	0.970886
O21	H22	0.962618
O23	H24	0.994116
O23	H25	0.962719
O26	H28	0.962047
O26	H27	0.984546
O29	H30	0.974939
O29	H31	0.974779
O32	H33	0.962434
O32	H34	0.987593
O35	H36	0.968880
O35	H37	0.980486
O38	H40	0.963065
O38	H39	0.987135
O41	H42	0.968182
O41	H43	0.962960
O44	H45	0.963740
O44	H46	0.977491
O47	H49	0.982286
O47	H48	0.992266
O50	H52	0.976234
O50	H51	0.974463
O53	H54	0.965331
O53	H55	0.966281
O56	H57	0.988563
O56	H58	0.964004
O59	H61	0.979583
O59	H60	0.972691
O62	H64	0.984473
O62	H63	0.983679
O65	H67	0.973449
O65	H66	0.986592

Solvation input


CPCM Dielectric	-0.15650650Eh
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	-1926.11321288	Eh
Nuclear Repulsion	3407.06989631	Eh
Electronic Energy	-5333.18310919	Eh
One Electron Energy	-9455.42916671	Eh
Two Electron Energy	4122.24605752	Eh
Potential Energy	-3839.99606189	Eh
Kinetic Energy	1913.88284901	Eh
Virial Ratio	2.00639034

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.66289	-2.07434	1.58855
y	-2.52614	2.77944	0.25330
z	-19.95820	20.30859	0.35039
μ [Debye]			4.18465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11321288	Eh
Dispersion correction	-0.03537151	Eh
Final Single Point Energy	-1925.91090304	Eh
CPCM Dielectric	-0.1565065	Eh
Nuclear Repulsion	3407.06989631	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF39_orca
B	-0.227806	0.131613	1.904522
F	0.583290	-0.172972	3.031907
F	-1.461849	-0.542870	2.091740
F	-0.472529	1.518404	1.935928
O	0.351850	-0.309936	0.672193
H	1.101900	0.252681	0.375867
H	2.531303	-0.157438	-2.777273
H	-1.322869	-2.530801	2.725824
H	-0.501458	-4.850945	-1.619321
H	1.045330	3.980471	0.618872
O	2.561681	0.893523	-2.725954
H	1.680268	1.254338	-3.152074
O	2.393795	1.257259	-0.202232
H	3.164542	0.846310	0.255237
H	2.522290	1.111234	-1.730961
H	2.257361	2.164400	0.171714
O	-0.533150	-4.097215	-1.021924
H	-1.382395	-4.163690	-0.517387
O	-1.083968	-3.463283	2.672644
H	-0.244419	-3.449138	2.185226
O	1.947918	3.682654	0.849714
H	1.905802	3.505743	1.794998
O	-0.632504	4.448839	0.172315
H	-1.374780	4.279910	0.811656
H	-0.820252	5.293245	-0.250245
O	-4.618496	2.912535	0.282209
H	-4.223928	2.353825	-0.425951
H	-5.098052	2.292294	0.839758
O	3.639636	-2.504536	-0.570324
H	2.867877	-2.785150	-0.044825
H	3.970789	-1.716724	-0.101407
O	4.308769	-0.216688	0.938428
H	5.209903	0.071164	1.115567
H	3.956543	-0.572193	1.789834
O	-2.727700	-4.049771	0.508248
H	-3.042577	-3.169894	0.252519
H	-2.216772	-3.890204	1.329737
O	-2.584038	3.771257	1.838309
H	-3.323100	3.459007	1.263224
H	-2.180324	2.963404	2.172799
O	3.198309	-1.303182	3.128366
H	2.309526	-0.919407	3.115787
H	3.066977	-2.211113	2.835610
O	-1.446701	-0.206463	-3.952451
H	-2.168715	0.276815	-3.535399
H	-1.077713	-0.747379	-3.226678
O	2.391392	-1.588774	-2.764954
H	2.890909	-1.928674	-1.977844
H	1.446874	-1.671255	-2.508110
O	1.246480	-3.075076	0.894080
H	0.984532	-2.139158	0.823232
H	0.718557	-3.522831	0.205716
O	-3.103349	-1.208165	-0.381128
H	-2.385252	-1.402814	-0.996199
H	-2.644929	-0.926366	0.421455
O	-0.873483	2.279774	-1.363879
H	-0.789602	3.115229	-0.842116
H	-0.486605	1.594728	-0.806796
O	-3.459962	1.367282	-1.637985
H	-3.422598	0.493786	-1.211680
H	-2.544630	1.708325	-1.564226
O	0.424160	1.798185	-3.676853
H	-0.167153	1.054357	-3.931200
H	-0.010313	2.131939	-2.858911
O	-0.223766	-1.580778	-1.901696
H	-0.386179	-2.519297	-1.644466
H	-0.103630	-1.101522	-1.062956

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.421846
B1	O5	1.431643
B1	F3	1.418746
B1	F4	1.408568
O5	H6	0.983322
H7	O11	1.052652
H8	O19	0.964067
H9	O17	0.962287
H10	O21	0.978084
O11	H15	1.019294
O11	H12	1.043386
O13	H16	0.990633
O13	H14	0.986006
O17	H18	0.990047
O19	H20	0.970886
O21	H22	0.962618
O23	H24	0.994116
O23	H25	0.962719
O26	H28	0.962047
O26	H27	0.984546
O29	H30	0.974939
O29	H31	0.974779
O32	H33	0.962434
O32	H34	0.987593
O35	H36	0.968880
O35	H37	0.980486
O38	H40	0.963065
O38	H39	0.987135
O41	H42	0.968182
O41	H43	0.962960
O44	H45	0.963740
O44	H46	0.977491
O47	H49	0.982286
O47	H48	0.992266
O50	H52	0.976234
O50	H51	0.974463
O53	H54	0.965331
O53	H55	0.966281
O56	H57	0.988563
O56	H58	0.964004
O59	H61	0.979583
O59	H60	0.972691
O62	H64	0.984473
O62	H63	0.983679
O65	H67	0.973449
O65	H66	0.986592

Solvation input


CPCM Dielectric	-0.15650635Eh
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	-1926.11323670	Eh
Nuclear Repulsion	3407.06989631	Eh
Electronic Energy	-5333.18313301	Eh
One Electron Energy	-9455.43054129	Eh
Two Electron Energy	4122.24740828	Eh
Potential Energy	-3839.99764304	Eh
Kinetic Energy	1913.88440634	Eh
Virial Ratio	2.00638953

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.66289	-2.07428	1.58861
y	-2.52614	2.77940	0.25326
z	-19.95820	20.30865	0.35045
μ [Debye]			4.18482

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.1132367	Eh
Dispersion correction	-0.03537151	Eh
Final Single Point Energy	-1925.91092686	Eh
CPCM Dielectric	-0.15650635	Eh
Nuclear Repulsion	3407.06989631	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/water CONF39_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495633
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42BF3O21
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