/21H2O/21-agua-BF3/Neutral/gas CONF5

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF5_orca
B	0.216517	-0.325880	1.932073
F	-0.707946	-1.390374	1.732068
F	-0.460787	0.737524	2.541471
F	1.214168	-0.795298	2.800337
O	0.759174	0.117555	0.660608
H	1.515982	-0.447354	0.369719
H	2.712355	-0.275071	-3.027036
H	-3.634947	-0.317167	0.925819
H	-0.628070	-5.039431	-0.637390
H	1.197503	3.247959	0.927454
O	2.745539	0.744640	-3.200187
H	1.759714	1.080597	-3.396971
O	3.698137	1.868546	-1.109092
H	4.211785	1.284556	-0.526263
H	3.127590	1.210323	-2.378189
H	3.072068	2.319974	-0.513465
O	-0.606918	-4.166894	-0.237643
H	-1.505334	-4.023910	0.159754
O	-3.105965	-1.014069	0.492610
H	-2.236909	-0.997525	0.925972
O	1.919964	2.601940	0.920689
H	1.473041	1.733710	0.853295
O	-0.688308	3.879298	0.568317
H	-1.344964	3.585212	1.259900
H	-0.876682	4.797349	0.366941
O	-4.432870	1.301589	1.359381
H	-5.204995	1.258061	1.927538
H	-4.757040	1.598524	0.464368
O	2.804525	-1.524945	0.004032
H	2.545879	-2.329158	0.516487
H	3.594722	-1.116220	0.410140
O	4.731621	0.139666	0.933924
H	5.657273	-0.009559	1.135797
H	4.325301	0.586734	1.726277
O	-3.033148	-3.747347	0.768916
H	-3.019744	-3.836439	1.723809
H	-3.255665	-2.808916	0.607400
O	-2.341940	2.904367	2.344821
H	-1.771678	2.220535	2.715127
H	-3.102569	2.414082	1.982395
O	3.466064	1.348975	2.896733
H	2.808277	0.723453	3.219245
H	2.952456	2.008800	2.397687
O	-1.287822	-0.552433	-4.017171
H	-2.079802	-0.235738	-3.558322
H	-0.938506	-1.227244	-3.415286
O	2.576366	-1.707863	-2.661476
H	2.838540	-1.752582	-1.715619
H	1.631216	-1.934773	-2.623658
O	1.738950	-3.575942	1.358967
H	1.423543	-3.114018	2.141202
H	0.936607	-3.813456	0.864742
O	-3.011369	0.465818	-1.898955
H	-3.048414	-0.234831	-1.221178
H	-2.242172	1.007776	-1.621731
O	-0.733573	1.751161	-1.098807
H	-0.764719	2.600209	-0.606380
H	-0.243273	1.138158	-0.519063
O	-5.133434	1.879296	-1.089061
H	-5.073379	2.778649	-1.415175
H	-4.419027	1.370983	-1.544193
O	0.421503	1.474132	-3.584717
H	-0.169576	0.742451	-3.896935
H	0.039297	1.736142	-2.724335
O	-0.134329	-2.002696	-1.841563
H	-0.327093	-2.841495	-1.373179
H	-0.079991	-1.346189	-1.140083

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	1.451804
B1	F4	1.403404
B1	F3	1.400334
B1	F2	1.424002
O5	H6	0.988179
H7	O11	1.034840
H8	O19	0.976301
H9	O17	0.959982
H10	O21	0.969194
O11	H12	1.059925
O11	H15	1.019070
O13	H16	0.974947
O13	H14	0.971889
O17	H18	0.992734
O19	H20	0.971254
O21	H22	0.978829
O23	H24	0.997983
O23	H25	0.958569
O26	H28	0.997148
O26	H27	0.959622
O29	H31	0.977953
O29	H30	0.988062
O32	H34	0.996388
O32	H33	0.959089
O35	H36	0.959134
O35	H37	0.977882
O38	H39	0.964340
O38	H40	0.974827
O41	H43	0.973760
O41	H42	0.963315
O44	H46	0.969359
O44	H45	0.968540
O47	H48	0.982538
O47	H49	0.972742
O50	H51	0.961638
O50	H52	0.971816
O53	H54	0.975532
O53	H55	0.980936
O56	H57	0.982007
O56	H58	0.975843
O59	H60	0.958537
O59	H61	0.987879
O62	H63	0.991066
O62	H64	0.977235
O65	H67	0.962304
O65	H66	0.979860

Total SCF energy

	Value	Units
Total Energy	-1926.03268773	Eh
Nuclear Repulsion	3417.84481567	Eh
Electronic Energy	-5343.87750340	Eh
One Electron Energy	-9483.99140046	Eh
Two Electron Energy	4140.11389706	Eh
Potential Energy	-3840.14970208	Eh
Kinetic Energy	1914.11701436	Eh
Virial Ratio	2.00622515

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.40215	1.84752	-1.55463
y	4.50831	-4.32920	0.17911
z	-18.55874	20.16633	1.60759
μ [Debye]			5.70254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03268773	Eh
Dispersion correction	-0.03484473	Eh
Final Single Point Energy	-1925.82279773	Eh
Nuclear Repulsion	3417.84481567	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF5_orca
B	0.217039	-0.323868	1.932395
F	-0.708959	-1.387268	1.733270
F	-0.458592	0.739432	2.541924
F	1.213230	-0.795852	2.800909
O	0.759703	0.118274	0.660146
H	1.516197	-0.447717	0.369480
H	2.712876	-0.274817	-3.025666
H	-3.635832	-0.316726	0.925084
H	-0.627628	-5.039197	-0.639552
H	1.200229	3.249089	0.926083
O	2.745120	0.744722	-3.199812
H	1.759002	1.079850	-3.396723
O	3.698877	1.869410	-1.109837
H	4.211563	1.284141	-0.527497
H	3.127106	1.211348	-2.378280
H	3.072517	2.320232	-0.513876
O	-0.606809	-4.167099	-0.239879
H	-1.503989	-4.024590	0.159659
O	-3.105750	-1.012944	0.492329
H	-2.236952	-0.994898	0.926224
O	1.921376	2.601637	0.921614
H	1.473520	1.734481	0.846578
O	-0.686307	3.879511	0.571243
H	-1.353750	3.583763	1.251819
H	-0.875090	4.796621	0.365897
O	-4.432732	1.303404	1.360483
H	-5.204182	1.260036	1.929278
H	-4.758623	1.596306	0.465073
O	2.804865	-1.527136	0.005149
H	2.545733	-2.331070	0.517841
H	3.594793	-1.117891	0.411336
O	4.731809	0.139964	0.934103
H	5.657084	-0.007777	1.136819
H	4.324337	0.584862	1.726839
O	-3.029493	-3.746412	0.766946
H	-3.025668	-3.841719	1.721996
H	-3.253593	-2.807572	0.609529
O	-2.341755	2.903436	2.346871
H	-1.771333	2.219948	2.716629
H	-3.103050	2.413358	1.986011
O	3.466328	1.349037	2.896447
H	2.808752	0.723205	3.219112
H	2.952416	2.008596	2.397236
O	-1.288533	-0.552363	-4.017224
H	-2.079693	-0.235501	-3.557380
H	-0.938815	-1.227318	-3.415925
O	2.576895	-1.707717	-2.660704
H	2.838696	-1.752818	-1.714878
H	1.631829	-1.935257	-2.623540
O	1.737827	-3.576792	1.360914
H	1.421480	-3.115045	2.142483
H	0.936046	-3.813224	0.865252
O	-3.010787	0.465214	-1.899118
H	-3.048637	-0.234650	-1.220873
H	-2.242035	1.007403	-1.621275
O	-0.733800	1.752131	-1.098608
H	-0.765177	2.600669	-0.605229
H	-0.242415	1.138677	-0.520038
O	-5.132896	1.878750	-1.088622
H	-5.073284	2.777686	-1.416035
H	-4.418659	1.370076	-1.543445
O	0.420838	1.473945	-3.584093
H	-0.170861	0.743007	-3.896688
H	0.038081	1.736620	-2.724152
O	-0.134154	-2.002495	-1.843034
H	-0.325343	-2.841417	-1.374166
H	-0.078278	-1.345769	-1.141950

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	1.452099
B1	F4	1.403382
B1	F3	1.399503
B1	F2	1.424059
O5	H6	0.988492
H7	O11	1.034807
H8	O19	0.976209
H9	O17	0.959545
H10	O21	0.969158
O11	H12	1.059959
O11	H15	1.019102
O13	H16	0.975057
O13	H14	0.971857
O17	H18	0.992407
O19	H20	0.971288
O21	H22	0.978859
O23	H24	0.998063
O23	H25	0.958591
O26	H28	0.996873
O26	H27	0.959450
O29	H31	0.977985
O29	H30	0.988085
O32	H34	0.996192
O32	H33	0.958674
O35	H36	0.959801
O35	H37	0.977968
O38	H39	0.963980
O38	H40	0.974662
O41	H43	0.973825
O41	H42	0.963423
O44	H46	0.969241
O44	H45	0.968397
O47	H48	0.982426
O47	H49	0.972782
O50	H51	0.961320
O50	H52	0.971820
O53	H54	0.975325
O53	H55	0.980890
O56	H57	0.982051
O56	H58	0.975976
O59	H60	0.958561
O59	H61	0.987799
O62	H63	0.991006
O62	H64	0.977241
O65	H67	0.962253
O65	H66	0.979888

Total SCF energy

	Value	Units
Total Energy	-1926.03266768	Eh
Nuclear Repulsion	3417.78661504	Eh
Electronic Energy	-5343.81928271	Eh
One Electron Energy	-9483.87759786	Eh
Two Electron Energy	4140.05831515	Eh
Potential Energy	-3840.15484314	Eh
Kinetic Energy	1914.12217546	Eh
Virial Ratio	2.00622243

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.42236	1.84851	-1.57385
y	4.48487	-4.31436	0.17052
z	-18.57761	20.17546	1.59785
μ [Debye]			5.71720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03266768	Eh
Dispersion correction	-0.03484092	Eh
Final Single Point Energy	-1925.82279415	Eh
Nuclear Repulsion	3417.78661504	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF5_orca
B	0.217521	-0.322058	1.932385
F	-0.709666	-1.384650	1.733728
F	-0.456657	0.741370	2.541924
F	1.213291	-0.795667	2.800517
O	0.760223	0.119040	0.659487
H	1.516450	-0.447764	0.369309
H	2.712531	-0.274703	-3.025180
H	-3.636149	-0.316729	0.925976
H	-0.627077	-5.038787	-0.641607
H	1.200329	3.248701	0.927027
O	2.744650	0.744765	-3.199653
H	1.758507	1.080055	-3.396107
O	3.699765	1.869627	-1.110632
H	4.211944	1.284103	-0.528114
H	3.127350	1.211621	-2.378542
H	3.074198	2.321518	-0.514580
O	-0.606403	-4.167086	-0.241510
H	-1.503012	-4.024606	0.159151
O	-3.105827	-1.012247	0.492615
H	-2.236767	-0.993407	0.926078
O	1.922235	2.602177	0.919483
H	1.475454	1.734241	0.847123
O	-0.688789	3.878923	0.568751
H	-1.346532	3.585164	1.259356
H	-0.877802	4.796488	0.365751
O	-4.433475	1.303657	1.361527
H	-5.205176	1.262343	1.930011
H	-4.758123	1.597378	0.466112
O	2.804901	-1.528986	0.006281
H	2.545209	-2.332481	0.519408
H	3.594894	-1.119741	0.412270
O	4.731568	0.139364	0.934555
H	5.656911	-0.006541	1.137552
H	4.324172	0.586302	1.726094
O	-3.027330	-3.746259	0.765038
H	-3.030277	-3.845553	1.719997
H	-3.250785	-2.806822	0.609824
O	-2.343028	2.903290	2.346553
H	-1.771908	2.220905	2.716943
H	-3.102881	2.412179	1.984384
O	3.465769	1.349143	2.895823
H	2.808546	0.723042	3.218803
H	2.951454	2.007919	2.395813
O	-1.289236	-0.552214	-4.017134
H	-2.080010	-0.235716	-3.556477
H	-0.938983	-1.227428	-3.416493
O	2.577701	-1.707604	-2.659863
H	2.839117	-1.753271	-1.714011
H	1.632741	-1.935805	-2.623435
O	1.736661	-3.577532	1.362598
H	1.419350	-3.115604	2.143528
H	0.935477	-3.813830	0.865934
O	-3.010891	0.464342	-1.898952
H	-3.048290	-0.235236	-1.220484
H	-2.242229	1.006765	-1.621502
O	-0.734261	1.751618	-1.099063
H	-0.765813	2.600320	-0.606086
H	-0.242813	1.138413	-0.520202
O	-5.132949	1.877778	-1.088083
H	-5.074425	2.776391	-1.416609
H	-4.418648	1.369358	-1.542967
O	0.420290	1.473732	-3.583909
H	-0.171253	0.742703	-3.896505
H	0.037142	1.736721	-2.724255
O	-0.132974	-2.002646	-1.844186
H	-0.325754	-2.841118	-1.375102
H	-0.077469	-1.345440	-1.143564

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	1.452364
B1	F4	1.403395
B1	F3	1.398904
B1	F2	1.424164
O5	H6	0.988610
H7	O11	1.034789
H8	O19	0.976109
H9	O17	0.959358
H10	O21	0.969123
O11	H12	1.059949
O11	H15	1.019135
O13	H16	0.975099
O13	H14	0.971850
O17	H18	0.992339
O19	H20	0.971345
O21	H22	0.978858
O23	H24	0.997926
O23	H25	0.958572
O26	H28	0.996713
O26	H27	0.959377
O29	H31	0.977956
O29	H30	0.988101
O32	H34	0.996122
O32	H33	0.958517
O35	H36	0.960112
O35	H37	0.978042
O38	H39	0.963855
O38	H40	0.974542
O41	H43	0.973918
O41	H42	0.963463
O44	H46	0.969206
O44	H45	0.968349
O47	H48	0.982375
O47	H49	0.972806
O50	H51	0.961205
O50	H52	0.971806
O53	H54	0.975257
O53	H55	0.980838
O56	H57	0.981996
O56	H58	0.976023
O59	H60	0.958572
O59	H61	0.987743
O62	H63	0.990981
O62	H64	0.977226
O65	H67	0.962222
O65	H66	0.979918

Total SCF energy

	Value	Units
Total Energy	-1926.03267330	Eh
Nuclear Repulsion	3417.78919011	Eh
Electronic Energy	-5343.82186340	Eh
One Electron Energy	-9483.88787360	Eh
Two Electron Energy	4140.06601020	Eh
Potential Energy	-3840.15684464	Eh
Kinetic Energy	1914.12417134	Eh
Virial Ratio	2.00622138

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.42354	1.84970	-1.57384
y	4.47231	-4.29995	0.17236
z	-18.56585	20.17586	1.61002
μ [Debye]			5.73953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.0326733	Eh
Dispersion correction	-0.03483896	Eh
Final Single Point Energy	-1925.82280947	Eh
Nuclear Repulsion	3417.78919011	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF5_orca
B	0.218290	-0.321345	1.932166
F	-0.709635	-1.383465	1.733533
F	-0.454566	0.743064	2.541532
F	1.215552	-0.794397	2.798955
O	0.760982	0.119342	0.659076
H	1.516835	-0.447761	0.369407
H	2.712117	-0.274832	-3.025310
H	-3.636167	-0.317455	0.927765
H	-0.626211	-5.038008	-0.643091
H	1.200944	3.248407	0.926581
O	2.744285	0.744689	-3.199602
H	1.758207	1.080277	-3.395754
O	3.700598	1.869662	-1.111207
H	4.212969	1.284607	-0.528386
H	3.127638	1.211425	-2.378709
H	3.075746	2.322520	-0.515255
O	-0.605976	-4.166560	-0.241671
H	-1.503530	-4.024193	0.157845
O	-3.105755	-1.012541	0.493786
H	-2.236536	-0.993645	0.927043
O	1.923073	2.602222	0.917790
H	1.476345	1.733893	0.849466
O	-0.688625	3.878993	0.569492
H	-1.348306	3.584733	1.257863
H	-0.878378	4.796157	0.365312
O	-4.433843	1.303417	1.362355
H	-5.206369	1.263747	1.930073
H	-4.756169	1.600416	0.467043
O	2.804799	-1.529700	0.007230
H	2.544568	-2.332731	0.520846
H	3.595038	-1.120995	0.413017
O	4.731244	0.139443	0.934225
H	5.656893	-0.006428	1.137444
H	4.323673	0.586442	1.725829
O	-3.028826	-3.747075	0.763388
H	-3.030931	-3.845817	1.717690
H	-3.248924	-2.807012	0.607103
O	-2.343329	2.903632	2.347027
H	-1.772067	2.221154	2.717535
H	-3.103783	2.412625	1.985392
O	3.464910	1.349218	2.895515
H	2.807552	0.723410	3.218565
H	2.950868	2.007970	2.395197
O	-1.289751	-0.551969	-4.017084
H	-2.080805	-0.236334	-3.555991
H	-0.938946	-1.227581	-3.417063
O	2.578475	-1.707644	-2.659157
H	2.839818	-1.753912	-1.713245
H	1.633512	-1.935845	-2.622999
O	1.735536	-3.577889	1.363344
H	1.417424	-3.115332	2.143905
H	0.934913	-3.815374	0.866399
O	-3.010975	0.463968	-1.898393
H	-3.047863	-0.235784	-1.219784
H	-2.242348	1.006727	-1.621329
O	-0.734399	1.751737	-1.098677
H	-0.765961	2.600309	-0.605364
H	-0.243350	1.138356	-0.519819
O	-5.133456	1.876830	-1.087746
H	-5.075638	2.775251	-1.416840
H	-4.419126	1.368571	-1.542835
O	0.420037	1.473748	-3.583769
H	-0.171137	0.742280	-3.896212
H	0.037286	1.736264	-2.723762
O	-0.132041	-2.003090	-1.844782
H	-0.326095	-2.841285	-1.375643
H	-0.077643	-1.345570	-1.144345

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	1.452404
B1	F4	1.403436
B1	F3	1.398938
B1	F2	1.424289
O5	H6	0.988346
H7	O11	1.034812
H8	O19	0.976125
H9	O17	0.959671
H10	O21	0.969073
O11	H12	1.059927
O11	H15	1.019150
O13	H16	0.975028
O13	H14	0.971851
O17	H18	0.992716
O19	H20	0.971396
O21	H22	0.978892
O23	H24	0.997809
O23	H25	0.958585
O26	H28	0.996838
O26	H27	0.959518
O29	H31	0.977845
O29	H30	0.988120
O32	H34	0.996273
O32	H33	0.958855
O35	H36	0.959399
O35	H37	0.978052
O38	H39	0.964050
O38	H40	0.974761
O41	H43	0.973916
O41	H42	0.963388
O44	H46	0.969299
O44	H45	0.968503
O47	H48	0.982441
O47	H49	0.972799
O50	H51	0.961473
O50	H52	0.971777
O53	H54	0.975461
O53	H55	0.980887
O56	H57	0.982053
O56	H58	0.975931
O59	H60	0.958544
O59	H61	0.987776
O62	H63	0.991036
O62	H64	0.977254
O65	H67	0.962239
O65	H66	0.979959

Total SCF energy

	Value	Units
Total Energy	-1926.03271369	Eh
Nuclear Repulsion	3417.78195181	Eh
Electronic Energy	-5343.81466551	Eh
One Electron Energy	-9483.87482633	Eh
Two Electron Energy	4140.06016082	Eh
Potential Energy	-3840.15446246	Eh
Kinetic Energy	1914.12174877	Eh
Virial Ratio	2.00622268

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.43653	1.85909	-1.57744
y	4.46199	-4.29088	0.17111
z	-18.56118	20.17123	1.61005
μ [Debye]			5.74573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03271369	Eh
Dispersion correction	-0.0348383	Eh
Final Single Point Energy	-1925.82281543	Eh
Nuclear Repulsion	3417.78195181	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF5_orca
B	0.218918	-0.320427	1.932087
F	-0.709819	-1.381991	1.733923
F	-0.453071	0.744471	2.541514
F	1.216534	-0.793673	2.798368
O	0.761652	0.119676	0.658762
H	1.517320	-0.447743	0.369571
H	2.712822	-0.274962	-3.024419
H	-3.636675	-0.317900	0.928179
H	-0.625336	-5.037428	-0.644694
H	1.202264	3.249047	0.925521
O	2.744146	0.744503	-3.199256
H	1.757879	1.079473	-3.395585
O	3.701639	1.870184	-1.111737
H	4.213384	1.284418	-0.529069
H	3.127606	1.211847	-2.378726
H	3.076215	2.322315	-0.515842
O	-0.605593	-4.166237	-0.242461
H	-1.503562	-4.024460	0.156675
O	-3.105106	-1.012490	0.494743
H	-2.236345	-0.992824	0.928944
O	1.923824	2.602258	0.917868
H	1.476434	1.734511	0.845781
O	-0.689313	3.878857	0.569312
H	-1.347873	3.584931	1.258787
H	-0.879411	4.795916	0.365018
O	-4.433997	1.304669	1.363135
H	-5.205828	1.264484	1.931830
H	-4.758341	1.598427	0.467478
O	2.804786	-1.530840	0.008146
H	2.544195	-2.333676	0.521889
H	3.594859	-1.122152	0.414148
O	4.731283	0.139631	0.933969
H	5.656993	-0.005970	1.137578
H	4.323232	0.586083	1.725712
O	-3.028969	-3.746604	0.760695
H	-3.033397	-3.848413	1.714524
H	-3.249161	-2.806241	0.606466
O	-2.343764	2.904156	2.347598
H	-1.772422	2.221887	2.718520
H	-3.104147	2.412928	1.985950
O	3.464757	1.349525	2.895339
H	2.807159	0.723858	3.218102
H	2.951133	2.008472	2.394879
O	-1.290215	-0.551936	-4.017214
H	-2.081018	-0.236395	-3.555491
H	-0.939088	-1.227847	-3.417701
O	2.579049	-1.707796	-2.658518
H	2.840437	-1.754215	-1.712609
H	1.634057	-1.935896	-2.622333
O	1.734245	-3.578425	1.364451
H	1.415575	-3.115312	2.144542
H	0.934061	-3.815799	0.866742
O	-3.010999	0.463299	-1.897983
H	-3.048315	-0.235933	-1.218784
H	-2.242583	1.006364	-1.620866
O	-0.734949	1.751472	-1.098298
H	-0.765872	2.600200	-0.605172
H	-0.242568	1.138535	-0.520142
O	-5.133423	1.876605	-1.087632
H	-5.075534	2.774721	-1.417489
H	-4.419298	1.367761	-1.542413
O	0.419810	1.473577	-3.583269
H	-0.171934	0.742673	-3.896051
H	0.037190	1.736141	-2.723193
O	-0.132082	-2.003129	-1.845598
H	-0.324142	-2.841597	-1.376065
H	-0.076665	-1.345624	-1.145222

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	1.452449
B1	F4	1.403439
B1	F3	1.398920
B1	F2	1.424338
O5	H6	0.988246
H7	O11	1.034823
H8	O19	0.976160
H9	O17	0.959768
H10	O21	0.969043
O11	H12	1.059940
O11	H15	1.019177
O13	H16	0.975022
O13	H14	0.971857
O17	H18	0.992854
O19	H20	0.971423
O21	H22	0.978948
O23	H24	0.997732
O23	H25	0.958577
O26	H28	0.996842
O26	H27	0.959558
O29	H31	0.977793
O29	H30	0.988122
O32	H34	0.996334
O32	H33	0.958955
O35	H36	0.959257
O35	H37	0.978036
O38	H39	0.964109
O38	H40	0.974821
O41	H43	0.973900
O41	H42	0.963364
O44	H46	0.969310
O44	H45	0.968568
O47	H48	0.982457
O47	H49	0.972805
O50	H51	0.961544
O50	H52	0.971779
O53	H54	0.975515
O53	H55	0.980906
O56	H57	0.982074
O56	H58	0.975907
O59	H60	0.958524
O59	H61	0.987787
O62	H63	0.991067
O62	H64	0.977276
O65	H67	0.962242
O65	H66	0.979988

Total SCF energy

	Value	Units
Total Energy	-1926.03271803	Eh
Nuclear Repulsion	3417.73361847	Eh
Electronic Energy	-5343.76633650	Eh
One Electron Energy	-9483.78144068	Eh
Two Electron Energy	4140.01510418	Eh
Potential Energy	-3840.15301141	Eh
Kinetic Energy	1914.12029338	Eh
Virial Ratio	2.00622345

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.44535	1.86453	-1.58082
y	4.44661	-4.28141	0.16519
z	-18.56221	20.17134	1.60913
μ [Debye]			5.74895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03271803	Eh
Dispersion correction	-0.03483589	Eh
Final Single Point Energy	-1925.8228203	Eh
Nuclear Repulsion	3417.73361847	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF5_orca
B	0.218918	-0.320427	1.932087
F	-0.709819	-1.381991	1.733923
F	-0.453071	0.744471	2.541514
F	1.216534	-0.793673	2.798368
O	0.761652	0.119676	0.658762
H	1.517320	-0.447743	0.369571
H	2.712822	-0.274962	-3.024419
H	-3.636675	-0.317900	0.928179
H	-0.625336	-5.037428	-0.644694
H	1.202264	3.249047	0.925521
O	2.744146	0.744503	-3.199256
H	1.757879	1.079473	-3.395585
O	3.701639	1.870184	-1.111737
H	4.213384	1.284418	-0.529069
H	3.127606	1.211847	-2.378726
H	3.076215	2.322315	-0.515842
O	-0.605593	-4.166237	-0.242461
H	-1.503562	-4.024460	0.156675
O	-3.105106	-1.012490	0.494743
H	-2.236345	-0.992824	0.928944
O	1.923824	2.602258	0.917868
H	1.476434	1.734511	0.845781
O	-0.689313	3.878857	0.569312
H	-1.347873	3.584931	1.258787
H	-0.879411	4.795916	0.365018
O	-4.433997	1.304669	1.363135
H	-5.205828	1.264484	1.931830
H	-4.758341	1.598427	0.467478
O	2.804786	-1.530840	0.008146
H	2.544195	-2.333676	0.521889
H	3.594859	-1.122152	0.414148
O	4.731283	0.139631	0.933969
H	5.656993	-0.005970	1.137578
H	4.323232	0.586083	1.725712
O	-3.028969	-3.746604	0.760695
H	-3.033397	-3.848413	1.714524
H	-3.249161	-2.806241	0.606466
O	-2.343764	2.904156	2.347598
H	-1.772422	2.221887	2.718520
H	-3.104147	2.412928	1.985950
O	3.464757	1.349525	2.895339
H	2.807159	0.723858	3.218102
H	2.951133	2.008472	2.394879
O	-1.290215	-0.551936	-4.017214
H	-2.081018	-0.236395	-3.555491
H	-0.939088	-1.227847	-3.417701
O	2.579049	-1.707796	-2.658518
H	2.840437	-1.754215	-1.712609
H	1.634057	-1.935896	-2.622333
O	1.734245	-3.578425	1.364451
H	1.415575	-3.115312	2.144542
H	0.934061	-3.815799	0.866742
O	-3.010999	0.463299	-1.897983
H	-3.048315	-0.235933	-1.218784
H	-2.242583	1.006364	-1.620866
O	-0.734949	1.751472	-1.098298
H	-0.765872	2.600200	-0.605172
H	-0.242568	1.138535	-0.520142
O	-5.133423	1.876605	-1.087632
H	-5.075534	2.774721	-1.417489
H	-4.419298	1.367761	-1.542413
O	0.419810	1.473577	-3.583269
H	-0.171934	0.742673	-3.896051
H	0.037190	1.736141	-2.723193
O	-0.132082	-2.003129	-1.845598
H	-0.324142	-2.841597	-1.376065
H	-0.076665	-1.345624	-1.145222

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	1.452449
B1	F4	1.403439
B1	F3	1.398920
B1	F2	1.424338
O5	H6	0.988246
H7	O11	1.034823
H8	O19	0.976160
H9	O17	0.959768
H10	O21	0.969043
O11	H12	1.059940
O11	H15	1.019177
O13	H16	0.975022
O13	H14	0.971857
O17	H18	0.992854
O19	H20	0.971423
O21	H22	0.978948
O23	H24	0.997732
O23	H25	0.958577
O26	H28	0.996842
O26	H27	0.959558
O29	H31	0.977793
O29	H30	0.988122
O32	H34	0.996334
O32	H33	0.958955
O35	H36	0.959257
O35	H37	0.978036
O38	H39	0.964109
O38	H40	0.974821
O41	H43	0.973900
O41	H42	0.963364
O44	H46	0.969310
O44	H45	0.968568
O47	H48	0.982457
O47	H49	0.972805
O50	H51	0.961544
O50	H52	0.971779
O53	H54	0.975515
O53	H55	0.980906
O56	H57	0.982074
O56	H58	0.975907
O59	H60	0.958524
O59	H61	0.987787
O62	H63	0.991067
O62	H64	0.977276
O65	H67	0.962242
O65	H66	0.979988

Total SCF energy

	Value	Units
Total Energy	-1926.03271370	Eh
Nuclear Repulsion	3417.73361847	Eh
Electronic Energy	-5343.76633217	Eh
One Electron Energy	-9483.78097838	Eh
Two Electron Energy	4140.01464621	Eh
Potential Energy	-3840.15271125	Eh
Kinetic Energy	1914.11999755	Eh
Virial Ratio	2.00622360

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.44535	1.86454	-1.58081
y	4.44661	-4.28136	0.16525
z	-18.56221	20.17135	1.60914
μ [Debye]			5.74897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.0327137	Eh
Dispersion correction	-0.03483589	Eh
Final Single Point Energy	-1925.82281597	Eh
Nuclear Repulsion	3417.73361847	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/gas CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495677
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

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