/21H2O/21-agua-BF3/Neutral/water CONF3

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF3_orca
B	0.053376	-0.347145	2.145322
F	-0.848530	-1.423319	1.935813
F	-0.646767	0.690152	2.792636
F	1.058224	-0.814370	3.019363
O	0.590024	0.145112	0.902902
H	1.272786	-0.455715	0.523029
H	2.312322	-0.144985	-2.940156
H	-3.913721	0.114762	1.153898
H	-0.145639	-4.838288	-0.844019
H	1.254288	3.226567	0.929902
O	2.499010	0.851296	-3.134942
H	1.569211	1.325728	-3.262365
O	3.640163	1.926373	-1.142184
H	4.128565	1.253571	-0.627968
H	2.955945	1.266472	-2.310137
H	2.978590	2.260841	-0.500263
O	-0.214874	-4.056833	-0.285168
H	-1.081064	-4.140296	0.181646
O	-3.779895	-0.839256	1.313687
H	-2.859316	-0.922366	1.587420
O	1.946162	2.544746	0.963160
H	1.451495	1.697844	0.945536
O	-0.455682	4.070739	0.631732
H	-1.177410	3.827363	1.263154
H	-0.724017	4.897213	0.218454
O	-4.154226	1.844087	0.615303
H	-5.075361	2.123819	0.623313
H	-3.919577	1.724448	-0.330021
O	2.550583	-1.504128	-0.020686
H	2.436688	-2.316399	0.524319
H	3.383356	-1.064876	0.256589
O	4.667254	0.038287	0.640030
H	5.575365	-0.251795	0.771625
H	4.386174	0.469969	1.481242
O	-2.611631	-4.119096	0.935548
H	-2.462339	-3.593191	1.728442
H	-3.115555	-3.534182	0.359287
O	-2.359395	3.142182	2.262505
H	-1.864778	2.380550	2.586950
H	-3.013736	2.751021	1.648890
O	3.640268	1.280168	2.823042
H	3.031312	0.605347	3.142436
H	3.069188	1.883821	2.314335
O	-1.769147	0.475546	-4.347282
H	-2.374888	0.784950	-3.652147
H	-1.516763	-0.404701	-4.049745
O	2.029169	-1.581307	-2.628930
H	2.317696	-1.641855	-1.685108
H	1.060230	-1.655751	-2.557738
O	1.918462	-3.708714	1.421617
H	1.560761	-3.297864	2.215032
H	1.132591	-3.904714	0.870057
O	-3.480646	-1.477338	-1.374641
H	-3.591443	-1.331758	-0.412271
H	-2.531230	-1.665212	-1.491925
O	-0.760027	1.862952	-0.923864
H	-0.687219	2.704327	-0.418023
H	-0.337249	1.189819	-0.358699
O	-3.231537	1.210823	-1.920649
H	-3.353258	0.246867	-1.765212
H	-2.336732	1.407601	-1.569037
O	0.307933	1.996079	-3.369799
H	-0.352644	1.442810	-3.842992
H	-0.035359	2.011265	-2.442861
O	-0.685978	-1.785459	-1.714563
H	-0.495909	-2.624242	-1.235124
H	-0.478298	-1.097354	-1.071683

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.411370
B1	O5	1.440110
B1	F2	1.419676
B1	F3	1.408972
O5	H6	0.985627
H7	O11	1.032168
H8	O19	0.976520
H9	O17	0.963213
H10	O21	0.971944
O11	H15	1.030274
O11	H12	1.051593
O13	H16	0.980617
O13	H14	0.977557
O17	H18	0.987505
O19	H20	0.964003
O21	H22	0.980943
O23	H24	0.989352
O23	H25	0.962217
O26	H27	0.962707
O26	H28	0.981331
O29	H31	0.981496
O29	H30	0.984777
O32	H34	0.986404
O32	H33	0.962357
O35	H36	0.963091
O35	H37	0.963401
O38	H39	0.964362
O38	H40	0.978618
O41	H42	0.963443
O41	H43	0.974326
O44	H45	0.972556
O44	H46	0.962840
O47	H49	0.974399
O47	H48	0.988794
O50	H51	0.962421
O50	H52	0.979912
O53	H54	0.979605
O53	H55	0.974907
O56	H58	0.975326
O56	H57	0.984423
O59	H61	0.981340
O59	H60	0.983965
O62	H64	0.988582
O62	H63	0.983046
O65	H67	0.964321
O65	H66	0.984655

Solvation input


CPCM Dielectric	-0.14471174Eh
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	-1926.11165646	Eh
Nuclear Repulsion	3417.41794273	Eh
Electronic Energy	-5343.52959920	Eh
One Electron Energy	-9478.41207221	Eh
Two Electron Energy	4134.88247301	Eh
Potential Energy	-3840.00171556	Eh
Kinetic Energy	1913.89005909	Eh
Virial Ratio	2.00638574

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71760	0.55762	-0.15998
y	3.73600	-4.58749	-0.85149
z	-22.21665	22.15725	-0.05940
μ [Debye]			2.20735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11165646	Eh
Dispersion correction	-0.03537906	Eh
Final Single Point Energy	-1925.90946239	Eh
CPCM Dielectric	-0.14471174	Eh
Nuclear Repulsion	3417.41794273	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF3_orca
B	0.053946	-0.347042	2.145531
F	-0.847057	-1.424267	1.937755
F	-0.646419	0.690103	2.793026
F	1.059836	-0.813198	3.018685
O	0.589310	0.144854	0.902402
H	1.272449	-0.455560	0.522572
H	2.313333	-0.146045	-2.939393
H	-3.912355	0.115440	1.154843
H	-0.141907	-4.836763	-0.846010
H	1.254261	3.226158	0.928859
O	2.498069	0.850522	-3.134862
H	1.567367	1.323121	-3.262135
O	3.639940	1.926022	-1.142822
H	4.128595	1.252958	-0.629165
H	2.954228	1.266915	-2.310273
H	2.979138	2.260635	-0.500226
O	-0.214696	-4.057822	-0.283996
H	-1.084444	-4.142887	0.175859
O	-3.779805	-0.838639	1.314994
H	-2.859314	-0.922726	1.588599
O	1.946330	2.544602	0.963116
H	1.451968	1.697472	0.946385
O	-0.455119	4.071337	0.630899
H	-1.177938	3.827730	1.260926
H	-0.721909	4.899127	0.219174
O	-4.154147	1.844906	0.616264
H	-5.075590	2.123581	0.623828
H	-3.919242	1.724410	-0.328900
O	2.550991	-1.504305	-0.019993
H	2.436868	-2.315714	0.526203
H	3.383572	-1.064433	0.257047
O	4.667388	0.038795	0.640184
H	5.575221	-0.251801	0.772563
H	4.386166	0.471336	1.480936
O	-2.612153	-4.120425	0.935398
H	-2.468618	-3.587754	1.724950
H	-3.113305	-3.540811	0.350928
O	-2.358148	3.143079	2.262537
H	-1.864500	2.381347	2.588258
H	-3.012592	2.751748	1.649136
O	3.639824	1.279653	2.823976
H	3.029123	0.604753	3.139810
H	3.070955	1.885215	2.314991
O	-1.770383	0.475144	-4.347136
H	-2.374515	0.784389	-3.650540
H	-1.516280	-0.404678	-4.049797
O	2.029674	-1.582208	-2.628300
H	2.318712	-1.643020	-1.684645
H	1.060682	-1.654995	-2.556472
O	1.918008	-3.707644	1.423522
H	1.558347	-3.298463	2.216904
H	1.133349	-3.905378	0.870960
O	-3.480312	-1.478352	-1.373370
H	-3.589830	-1.330026	-0.411282
H	-2.530928	-1.665794	-1.491474
O	-0.760184	1.863630	-0.924269
H	-0.690269	2.704578	-0.417160
H	-0.336606	1.190784	-0.359427
O	-3.232105	1.210535	-1.919847
H	-3.354432	0.246797	-1.763590
H	-2.336617	1.406888	-1.569691
O	0.307291	1.996015	-3.370544
H	-0.354200	1.443221	-3.843026
H	-0.036532	2.013816	-2.443848
O	-0.685832	-1.786139	-1.714045
H	-0.492385	-2.624328	-1.234803
H	-0.479157	-1.097380	-1.071529

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.411210
B1	O5	1.440120
B1	F2	1.419645
B1	F3	1.409053
O5	H6	0.985620
H7	O11	1.032222
H8	O19	0.976465
H9	O17	0.963279
H10	O21	0.971932
O11	H15	1.030248
O11	H12	1.051549
O13	H16	0.980589
O13	H14	0.977570
O17	H18	0.987504
O19	H20	0.963968
O21	H22	0.980970
O23	H24	0.989316
O23	H25	0.962253
O26	H27	0.962691
O26	H28	0.981343
O29	H31	0.981545
O29	H30	0.984753
O32	H34	0.986429
O32	H33	0.962357
O35	H36	0.963189
O35	H37	0.963696
O38	H39	0.964374
O38	H40	0.978620
O41	H42	0.963430
O41	H43	0.974363
O44	H45	0.972550
O44	H46	0.962842
O47	H49	0.974373
O47	H48	0.988800
O50	H51	0.962414
O50	H52	0.979854
O53	H54	0.979596
O53	H55	0.974891
O56	H58	0.975288
O56	H57	0.984500
O59	H61	0.981357
O59	H60	0.983957
O62	H64	0.988583
O62	H63	0.983052
O65	H67	0.964329
O65	H66	0.984711

Solvation input


CPCM Dielectric	-0.14486261Eh
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	-1926.11156993	Eh
Nuclear Repulsion	3417.27858893	Eh
Electronic Energy	-5343.39015886	Eh
One Electron Energy	-9478.12378128	Eh
Two Electron Energy	4134.73362242	Eh
Potential Energy	-3839.99873654	Eh
Kinetic Energy	1913.88716661	Eh
Virial Ratio	2.00638721

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72626	0.56535	-0.16091
y	3.74095	-4.58540	-0.84445
z	-22.23703	22.15781	-0.07922
μ [Debye]			2.19429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11156993	Eh
Dispersion correction	-0.03537686	Eh
Final Single Point Energy	-1925.90939738	Eh
CPCM Dielectric	-0.14486261	Eh
Nuclear Repulsion	3417.27858893	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF3_orca
B	0.054142	-0.346947	2.145606
F	-0.846781	-1.424241	1.938119
F	-0.646173	0.690286	2.793112
F	1.060220	-0.812840	3.018565
O	0.589195	0.144967	0.902335
H	1.272382	-0.455392	0.522565
H	2.310900	-0.146177	-2.939604
H	-3.912035	0.115354	1.156054
H	-0.142559	-4.837467	-0.846407
H	1.254110	3.226423	0.928447
O	2.497383	0.850064	-3.135175
H	1.567825	1.324684	-3.263155
O	3.639389	1.925804	-1.143338
H	4.128470	1.253173	-0.629537
H	2.954311	1.265934	-2.310749
H	2.978458	2.260208	-0.500788
O	-0.213841	-4.057714	-0.285363
H	-1.081604	-4.142440	0.178345
O	-3.778692	-0.838660	1.315950
H	-2.858142	-0.922056	1.589523
O	1.946290	2.544980	0.962739
H	1.452094	1.697775	0.945732
O	-0.455061	4.071933	0.630071
H	-1.176066	3.828766	1.262364
H	-0.722484	4.899971	0.219239
O	-4.153763	1.844989	0.616906
H	-5.075208	2.123675	0.624486
H	-3.918894	1.724535	-0.328268
O	2.551353	-1.504390	-0.018914
H	2.437177	-2.315719	0.527391
H	3.383881	-1.064362	0.258076
O	4.667509	0.039326	0.640194
H	5.575285	-0.251348	0.772810
H	4.385824	0.470843	1.481296
O	-2.613406	-4.121366	0.930042
H	-2.472225	-3.589117	1.720360
H	-3.113885	-3.541820	0.344975
O	-2.357509	3.144075	2.262471
H	-1.863818	2.382473	2.588433
H	-3.011788	2.752513	1.649065
O	3.639520	1.279759	2.823899
H	3.028792	0.604798	3.139607
H	3.070495	1.885484	2.315391
O	-1.770669	0.474823	-4.346554
H	-2.375557	0.783606	-3.650397
H	-1.516745	-0.405145	-4.049509
O	2.030580	-1.582650	-2.627368
H	2.319498	-1.643189	-1.683678
H	1.061666	-1.656654	-2.555769
O	1.917568	-3.707705	1.424636
H	1.558183	-3.298525	2.218151
H	1.132837	-3.904475	0.871942
O	-3.479677	-1.478704	-1.372349
H	-3.589526	-1.331145	-0.410182
H	-2.530236	-1.665940	-1.490335
O	-0.761022	1.864081	-0.924263
H	-0.689116	2.705662	-0.418504
H	-0.337324	1.191470	-0.359244
O	-3.232572	1.210307	-1.919445
H	-3.354490	0.246480	-1.763734
H	-2.337624	1.406983	-1.568135
O	0.306530	1.995985	-3.370737
H	-0.354555	1.442468	-3.842909
H	-0.036438	2.012803	-2.443775
O	-0.685017	-1.785506	-1.714255
H	-0.493983	-2.624733	-1.235845
H	-0.478396	-1.098003	-1.070379

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.411137
B1	O5	1.440133
B1	F2	1.419604
B1	F3	1.409098
O5	H6	0.985597
H7	O11	1.032240
H8	O19	0.976468
H9	O17	0.963258
H10	O21	0.971933
O11	H15	1.030247
O11	H12	1.051533
O13	H16	0.980574
O13	H14	0.977560
O17	H18	0.987530
O19	H20	0.963955
O21	H22	0.980956
O23	H24	0.989329
O23	H25	0.962260
O26	H27	0.962696
O26	H28	0.981339
O29	H31	0.981555
O29	H30	0.984754
O32	H34	0.986411
O32	H33	0.962359
O35	H36	0.963236
O35	H37	0.963668
O38	H39	0.964375
O38	H40	0.978606
O41	H42	0.963448
O41	H43	0.974306
O44	H45	0.972559
O44	H46	0.962838
O47	H49	0.974370
O47	H48	0.988782
O50	H51	0.962420
O50	H52	0.979792
O53	H54	0.979595
O53	H55	0.974893
O56	H58	0.975280
O56	H57	0.984490
O59	H61	0.981342
O59	H60	0.983907
O62	H64	0.988518
O62	H63	0.983037
O65	H67	0.964328
O65	H66	0.984719

Solvation input


CPCM Dielectric	-0.14472320Eh
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	-1926.11167071	Eh
Nuclear Repulsion	3417.28307428	Eh
Electronic Energy	-5343.39474499	Eh
One Electron Energy	-9478.14243138	Eh
Two Electron Energy	4134.74768639	Eh
Potential Energy	-3840.00075755	Eh
Kinetic Energy	1913.88908684	Eh
Virial Ratio	2.00638626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73018	0.56742	-0.16277
y	3.73705	-4.58433	-0.84728
z	-22.23202	22.15888	-0.07314
μ [Debye]			2.20085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11167071	Eh
Dispersion correction	-0.03537653	Eh
Final Single Point Energy	-1925.90949862	Eh
CPCM Dielectric	-0.1447232	Eh
Nuclear Repulsion	3417.28307428	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF3_orca
B	0.054255	-0.346648	2.145503
F	-0.846551	-1.423962	1.937907
F	-0.646250	0.690675	2.792733
F	1.060299	-0.812096	3.018674
O	0.589159	0.145286	0.902150
H	1.272441	-0.455111	0.522726
H	2.312117	-0.147616	-2.938934
H	-3.910060	0.115762	1.158203
H	-0.139956	-4.837458	-0.847571
H	1.254179	3.227140	0.927794
O	2.496220	0.848989	-3.135265
H	1.565921	1.322023	-3.262670
O	3.638818	1.925654	-1.144273
H	4.127521	1.252802	-0.630453
H	2.953253	1.265862	-2.311407
H	2.978081	2.260448	-0.501716
O	-0.212381	-4.058499	-0.285607
H	-1.080652	-4.143822	0.177057
O	-3.776986	-0.838300	1.318017
H	-2.856511	-0.922011	1.591827
O	1.946289	2.545604	0.961769
H	1.452012	1.698518	0.944818
O	-0.454312	4.073240	0.630194
H	-1.176398	3.830336	1.261350
H	-0.720908	4.901196	0.218662
O	-4.152907	1.845494	0.618402
H	-5.074458	2.123857	0.626427
H	-3.918720	1.724749	-0.326870
O	2.551847	-1.504648	-0.017367
H	2.437327	-2.315802	0.529126
H	3.384296	-1.064546	0.259735
O	4.667456	0.039749	0.640485
H	5.575272	-0.250796	0.773147
H	4.386051	0.471863	1.481336
O	-2.617069	-4.123128	0.920246
H	-2.475193	-3.590315	1.710004
H	-3.117409	-3.543764	0.335160
O	-2.356145	3.145610	2.263027
H	-1.861885	2.384061	2.588200
H	-3.011241	2.754042	1.650528
O	3.638845	1.279882	2.823934
H	3.028153	0.604648	3.139219
H	3.069648	1.885412	2.315574
O	-1.771803	0.473850	-4.345636
H	-2.376720	0.782842	-3.649579
H	-1.517640	-0.405931	-4.048280
O	2.031190	-1.583708	-2.626139
H	2.320198	-1.644119	-1.682479
H	1.062198	-1.656785	-2.554347
O	1.916873	-3.707276	1.427406
H	1.557267	-3.297716	2.220623
H	1.132303	-3.904433	0.874713
O	-3.479043	-1.479706	-1.369900
H	-3.588120	-1.332578	-0.407588
H	-2.529728	-1.667077	-1.488782
O	-0.761429	1.865386	-0.924533
H	-0.689069	2.706957	-0.418829
H	-0.337891	1.192556	-0.359672
O	-3.233073	1.209740	-1.918076
H	-3.354208	0.245922	-1.762243
H	-2.337713	1.406923	-1.568066
O	0.305703	1.995517	-3.371552
H	-0.356074	1.442748	-3.843665
H	-0.037351	2.013165	-2.444706
O	-0.684601	-1.786088	-1.713528
H	-0.492243	-2.624253	-1.233917
H	-0.477798	-1.097272	-1.071067

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.411097
B1	O5	1.440156
B1	F2	1.419561
B1	F3	1.409132
O5	H6	0.985552
H7	O11	1.032309
H8	O19	0.976465
H9	O17	0.963237
H10	O21	0.971937
O11	H15	1.030245
O11	H12	1.051404
O13	H16	0.980581
O13	H14	0.977533
O17	H18	0.987539
O19	H20	0.963978
O21	H22	0.980893
O23	H24	0.989327
O23	H25	0.962259
O26	H27	0.962708
O26	H28	0.981306
O29	H31	0.981553
O29	H30	0.984754
O32	H34	0.986378
O32	H33	0.962365
O35	H36	0.963191
O35	H37	0.963498
O38	H39	0.964358
O38	H40	0.978586
O41	H42	0.963478
O41	H43	0.974208
O44	H45	0.972572
O44	H46	0.962826
O47	H49	0.974392
O47	H48	0.988772
O50	H51	0.962418
O50	H52	0.979740
O53	H54	0.979586
O53	H55	0.974905
O56	H58	0.975271
O56	H57	0.984487
O59	H61	0.981355
O59	H60	0.983820
O62	H64	0.988454
O62	H63	0.983053
O65	H67	0.964360
O65	H66	0.984657

Solvation input


CPCM Dielectric	-0.14471931Eh
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	-1926.11163847	Eh
Nuclear Repulsion	3417.26775090	Eh
Electronic Energy	-5343.37938938	Eh
One Electron Energy	-9478.10741382	Eh
Two Electron Energy	4134.72802445	Eh
Potential Energy	-3840.00058973	Eh
Kinetic Energy	1913.88895126	Eh
Virial Ratio	2.00638631

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.72841	0.56886	-0.15954
y	3.73537	-4.58025	-0.84488
z	-22.23354	22.15470	-0.07884
μ [Debye]			2.19465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11163847	Eh
Dispersion correction	-0.03537674	Eh
Final Single Point Energy	-1925.90946359	Eh
CPCM Dielectric	-0.14471931	Eh
Nuclear Repulsion	3417.2677509	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF3_orca
B	0.054766	-0.345614	2.145455
F	-0.845460	-1.423384	1.938373
F	-0.646022	0.691772	2.792510
F	1.061200	-0.809855	3.018666
O	0.588858	0.146336	0.901678
H	1.272532	-0.454046	0.523173
H	2.309391	-0.150733	-2.937901
H	-3.904880	0.116494	1.165101
H	-0.129189	-4.836945	-0.850746
H	1.254118	3.229294	0.924034
O	2.492772	0.845837	-3.135840
H	1.563534	1.319960	-3.264476
O	3.636627	1.924948	-1.147137
H	4.126004	1.252981	-0.632968
H	2.950464	1.263598	-2.312845
H	2.976335	2.260315	-0.504393
O	-0.207585	-4.060400	-0.286239
H	-1.080324	-4.147754	0.167549
O	-3.771466	-0.837460	1.325097
H	-2.850710	-0.921071	1.598190
O	1.946211	2.547755	0.959083
H	1.451985	1.700776	0.943172
O	-0.452186	4.077035	0.627935
H	-1.172241	3.834949	1.261821
H	-0.718428	4.906053	0.218344
O	-4.150237	1.846725	0.623336
H	-5.071877	2.124813	0.632017
H	-3.917402	1.724877	-0.322085
O	2.553402	-1.505366	-0.012326
H	2.438043	-2.315335	0.535658
H	3.385737	-1.064717	0.264319
O	4.667617	0.041760	0.640993
H	5.575221	-0.249111	0.774484
H	4.385722	0.473409	1.481861
O	-2.626621	-4.128929	0.892128
H	-2.491375	-3.590235	1.679023
H	-3.124486	-3.554817	0.299899
O	-2.352103	3.151450	2.263789
H	-1.858188	2.390340	2.590454
H	-3.006828	2.759019	1.651559
O	3.636695	1.279972	2.824393
H	3.024385	0.604871	3.136986
H	3.069075	1.886485	2.315719
O	-1.776138	0.470646	-4.343186
H	-2.379891	0.780062	-3.646325
H	-1.521126	-0.408845	-4.045724
O	2.033473	-1.586551	-2.621851
H	2.322684	-1.646091	-1.678248
H	1.064541	-1.660875	-2.549901
O	1.914841	-3.705596	1.436469
H	1.553275	-3.296249	2.228910
H	1.131699	-3.903933	0.882368
O	-3.476418	-1.483482	-1.362443
H	-3.584884	-1.333587	-0.400462
H	-2.526857	-1.669267	-1.481905
O	-0.762578	1.868747	-0.925713
H	-0.691006	2.710374	-0.420014
H	-0.338662	1.196117	-0.361052
O	-3.234294	1.207595	-1.914279
H	-3.355319	0.244260	-1.756570
H	-2.338854	1.405608	-1.564914
O	0.302394	1.993542	-3.374549
H	-0.359631	1.439244	-3.844571
H	-0.039724	2.013590	-2.447563
O	-0.681686	-1.786009	-1.711012
H	-0.489574	-2.624587	-1.232054
H	-0.475594	-1.097679	-1.067764

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.411002
B1	O5	1.440226
B1	F2	1.419464
B1	F3	1.409239
O5	H6	0.985462
H7	O11	1.032453
H8	O19	0.976435
H9	O17	0.963243
H10	O21	0.971965
O11	H15	1.030207
O11	H12	1.051106
O13	H16	0.980600
O13	H14	0.977445
O17	H18	0.987536
O19	H20	0.964034
O21	H22	0.980758
O23	H24	0.989392
O23	H25	0.962248
O26	H27	0.962719
O26	H28	0.981264
O29	H31	0.981573
O29	H30	0.984705
O32	H34	0.986329
O32	H33	0.962378
O35	H36	0.963165
O35	H37	0.963436
O38	H39	0.964339
O38	H40	0.978515
O41	H42	0.963535
O41	H43	0.974064
O44	H45	0.972559
O44	H46	0.962818
O47	H49	0.974438
O47	H48	0.988724
O50	H51	0.962423
O50	H52	0.979631
O53	H54	0.979613
O53	H55	0.974912
O56	H58	0.975181
O56	H57	0.984474
O59	H61	0.981365
O59	H60	0.983633
O62	H64	0.988306
O62	H63	0.983079
O65	H67	0.964386
O65	H66	0.984642

Solvation input


CPCM Dielectric	-0.14459440Eh
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	-1926.11167180	Eh
Nuclear Repulsion	3417.21901994	Eh
Electronic Energy	-5343.33069173	Eh
One Electron Energy	-9478.01098251	Eh
Two Electron Energy	4134.68029078	Eh
Potential Energy	-3840.00074246	Eh
Kinetic Energy	1913.88907067	Eh
Virial Ratio	2.00638626

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73556	0.57413	-0.16143
y	3.72857	-4.56538	-0.83681
z	-22.24353	22.14707	-0.09645
μ [Debye]			2.18005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.1116718	Eh
Dispersion correction	-0.03537674	Eh
Final Single Point Energy	-1925.90948201	Eh
CPCM Dielectric	-0.1445944	Eh
Nuclear Repulsion	3417.21901994	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/water CONF3_orca
B	0.054766	-0.345614	2.145455
F	-0.845460	-1.423384	1.938373
F	-0.646022	0.691772	2.792510
F	1.061200	-0.809855	3.018666
O	0.588858	0.146336	0.901678
H	1.272532	-0.454046	0.523173
H	2.309391	-0.150733	-2.937901
H	-3.904880	0.116494	1.165101
H	-0.129189	-4.836945	-0.850746
H	1.254118	3.229294	0.924034
O	2.492772	0.845837	-3.135840
H	1.563534	1.319960	-3.264476
O	3.636627	1.924948	-1.147137
H	4.126004	1.252981	-0.632968
H	2.950464	1.263598	-2.312845
H	2.976335	2.260315	-0.504393
O	-0.207585	-4.060400	-0.286239
H	-1.080324	-4.147754	0.167549
O	-3.771466	-0.837460	1.325097
H	-2.850710	-0.921071	1.598190
O	1.946211	2.547755	0.959083
H	1.451985	1.700776	0.943172
O	-0.452186	4.077035	0.627935
H	-1.172241	3.834949	1.261821
H	-0.718428	4.906053	0.218344
O	-4.150237	1.846725	0.623336
H	-5.071877	2.124813	0.632017
H	-3.917402	1.724877	-0.322085
O	2.553402	-1.505366	-0.012326
H	2.438043	-2.315335	0.535658
H	3.385737	-1.064717	0.264319
O	4.667617	0.041760	0.640993
H	5.575221	-0.249111	0.774484
H	4.385722	0.473409	1.481861
O	-2.626621	-4.128929	0.892128
H	-2.491375	-3.590235	1.679023
H	-3.124486	-3.554817	0.299899
O	-2.352103	3.151450	2.263789
H	-1.858188	2.390340	2.590454
H	-3.006828	2.759019	1.651559
O	3.636695	1.279972	2.824393
H	3.024385	0.604871	3.136986
H	3.069075	1.886485	2.315719
O	-1.776138	0.470646	-4.343186
H	-2.379891	0.780062	-3.646325
H	-1.521126	-0.408845	-4.045724
O	2.033473	-1.586551	-2.621851
H	2.322684	-1.646091	-1.678248
H	1.064541	-1.660875	-2.549901
O	1.914841	-3.705596	1.436469
H	1.553275	-3.296249	2.228910
H	1.131699	-3.903933	0.882368
O	-3.476418	-1.483482	-1.362443
H	-3.584884	-1.333587	-0.400462
H	-2.526857	-1.669267	-1.481905
O	-0.762578	1.868747	-0.925713
H	-0.691006	2.710374	-0.420014
H	-0.338662	1.196117	-0.361052
O	-3.234294	1.207595	-1.914279
H	-3.355319	0.244260	-1.756570
H	-2.338854	1.405608	-1.564914
O	0.302394	1.993542	-3.374549
H	-0.359631	1.439244	-3.844571
H	-0.039724	2.013590	-2.447563
O	-0.681686	-1.786009	-1.711012
H	-0.489574	-2.624587	-1.232054
H	-0.475594	-1.097679	-1.067764

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.411002
B1	O5	1.440226
B1	F2	1.419464
B1	F3	1.409239
O5	H6	0.985462
H7	O11	1.032453
H8	O19	0.976435
H9	O17	0.963243
H10	O21	0.971965
O11	H15	1.030207
O11	H12	1.051106
O13	H16	0.980600
O13	H14	0.977445
O17	H18	0.987536
O19	H20	0.964034
O21	H22	0.980758
O23	H24	0.989392
O23	H25	0.962248
O26	H27	0.962719
O26	H28	0.981264
O29	H31	0.981573
O29	H30	0.984705
O32	H34	0.986329
O32	H33	0.962378
O35	H36	0.963165
O35	H37	0.963436
O38	H39	0.964339
O38	H40	0.978515
O41	H42	0.963535
O41	H43	0.974064
O44	H45	0.972559
O44	H46	0.962818
O47	H49	0.974438
O47	H48	0.988724
O50	H51	0.962423
O50	H52	0.979631
O53	H54	0.979613
O53	H55	0.974912
O56	H58	0.975181
O56	H57	0.984474
O59	H61	0.981365
O59	H60	0.983633
O62	H64	0.988306
O62	H63	0.983079
O65	H67	0.964386
O65	H66	0.984642

Solvation input


CPCM Dielectric	-0.14459360Eh
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	-1926.11166118	Eh
Nuclear Repulsion	3417.21901994	Eh
Electronic Energy	-5343.33068111	Eh
One Electron Energy	-9478.01042123	Eh
Two Electron Energy	4134.67974011	Eh
Potential Energy	-3840.00001492	Eh
Kinetic Energy	1913.88835374	Eh
Virial Ratio	2.00638664

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.73556	0.57421	-0.16136
y	3.72857	-4.56518	-0.83661
z	-22.24353	22.14684	-0.09669
μ [Debye]			2.17958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.11166118	Eh
Dispersion correction	-0.03537674	Eh
Final Single Point Energy	-1925.90947139	Eh
CPCM Dielectric	-0.1445936	Eh
Nuclear Repulsion	3417.21901994	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495629
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