/21H2O/21-agua-BF3/Neutral/gas CONF6

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF6_orca
B	0.030046	-0.391986	1.888051
F	-0.677469	-1.596907	1.765158
F	-0.860250	0.587599	2.371108
F	1.072068	-0.580313	2.812108
O	0.560033	0.055710	0.597901
H	1.377577	-0.447070	0.359401
H	2.589475	-0.081234	-3.036660
H	-4.013354	0.271961	1.588812
H	-0.272183	-4.942410	-1.029255
H	1.195698	3.236172	0.882762
O	2.680152	0.928077	-3.187146
H	1.712651	1.317046	-3.363799
O	3.681721	1.945433	-1.097093
H	4.209316	1.333975	-0.555963
H	3.097971	1.355838	-2.350635
H	3.035609	2.327077	-0.469280
O	-0.376072	-4.168326	-0.470676
H	-1.301316	-4.211985	-0.101235
O	-3.688693	-0.627859	1.762616
H	-2.847188	-0.514221	2.214567
O	1.874665	2.539168	0.903102
H	1.376102	1.703095	0.838085
O	-0.478998	4.025280	0.540104
H	-1.169159	3.808989	1.233452
H	-0.587818	4.947274	0.299919
O	-4.286753	1.969049	0.808546
H	-5.180431	2.317061	0.795031
H	-4.052390	1.739126	-0.131384
O	2.687302	-1.484393	-0.043083
H	2.474297	-2.300189	0.477720
H	3.499033	-1.071981	0.319880
O	4.668312	0.105741	0.867080
H	5.579549	-0.104632	1.079502
H	4.269103	0.535966	1.674964
O	-2.871939	-4.103438	0.347382
H	-2.940657	-3.859623	1.275263
H	-3.226817	-3.329343	-0.133603
O	-2.259739	3.222505	2.238174
H	-1.833031	2.454497	2.632428
H	-3.018370	2.859692	1.740818
O	3.421642	1.264657	2.857345
H	2.738231	0.651947	3.153788
H	2.929151	1.949125	2.371908
O	-1.479101	-0.183763	-3.938625
H	-2.318497	0.202926	-3.672944
H	-1.253871	-0.812446	-3.240040
O	2.338188	-1.537265	-2.690486
H	2.588498	-1.632458	-1.741949
H	1.385943	-1.696966	-2.693951
O	1.770762	-3.582833	1.305307
H	1.367867	-3.182566	2.080995
H	1.021258	-3.869475	0.754676
O	-3.275008	-1.545377	-0.710997
H	-2.327422	-1.557124	-0.918248
H	-3.367212	-1.225196	0.220864
O	-0.826871	1.886552	-1.093405
H	-0.763620	2.733979	-0.601552
H	-0.387878	1.227564	-0.525860
O	-3.472380	1.144207	-1.571271
H	-3.523551	0.183228	-1.409958
H	-2.531966	1.386052	-1.461869
O	0.382075	1.770786	-3.523743
H	-0.225855	1.089248	-3.885260
H	-0.009812	1.964056	-2.645581
O	-0.511285	-1.693321	-1.575294
H	-0.410312	-2.618105	-1.254994
H	-0.177823	-1.135101	-0.855826

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	1.405403
B1	O5	1.464857
B1	F2	1.402681
B1	F3	1.409098
O5	H6	0.988963
H7	O11	1.024489
H8	O19	0.972260
H9	O17	0.960213
H10	O21	0.973255
O11	H15	1.028252
O11	H12	1.057621
O13	H16	0.978398
O13	H14	0.972141
O17	H18	0.997231
O19	H20	0.961927
O21	H22	0.975608
O23	H25	0.958960
O23	H24	1.001916
O26	H27	0.959143
O26	H28	0.995620
O29	H30	0.991025
O29	H31	0.980170
O32	H34	0.998568
O32	H33	0.959027
O35	H37	0.978012
O35	H36	0.961837
O38	H39	0.962991
O38	H40	0.976994
O41	H42	0.964543
O41	H43	0.972981
O44	H45	0.961613
O44	H46	0.966433
O47	H48	0.985616
O47	H49	0.965550
O50	H51	0.961369
O50	H52	0.973198
O53	H54	0.970057
O53	H55	0.989637
O56	H57	0.981862
O56	H58	0.974211
O59	H61	0.977157
O59	H60	0.975767
O62	H64	0.980866
O62	H63	0.982226
O65	H66	0.983877
O65	H67	0.969763

Total SCF energy

	Value	Units
Total Energy	-1926.03236506	Eh
Nuclear Repulsion	3452.69798809	Eh
Electronic Energy	-5378.73035315	Eh
One Electron Energy	-9552.59162176	Eh
Two Electron Energy	4173.86126861	Eh
Potential Energy	-3840.11666271	Eh
Kinetic Energy	1914.08429765	Eh
Virial Ratio	2.00624218

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.69784	0.36570	-0.33214
y	4.65810	-4.45795	0.20015
z	-19.01909	19.56803	0.54893
μ [Debye]			1.70831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03236506	Eh
Dispersion correction	-0.03587282	Eh
Final Single Point Energy	-1925.82269089	Eh
Nuclear Repulsion	3452.69798809	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF6_orca
B	0.029549	-0.393638	1.886872
F	-0.676872	-1.599693	1.765876
F	-0.861163	0.585449	2.370357
F	1.072903	-0.580512	2.810013
O	0.557979	0.053394	0.596003
H	1.376622	-0.448219	0.358607
H	2.590619	-0.082131	-3.036583
H	-4.010957	0.271019	1.589290
H	-0.271029	-4.941095	-1.030466
H	1.194283	3.236356	0.883242
O	2.680898	0.927382	-3.187141
H	1.713323	1.315645	-3.363447
O	3.681582	1.946194	-1.097449
H	4.209169	1.334311	-0.556960
H	3.098474	1.355450	-2.350690
H	3.035126	2.327161	-0.469657
O	-0.375970	-4.167039	-0.472408
H	-1.300566	-4.210291	-0.102197
O	-3.687057	-0.629031	1.763008
H	-2.845572	-0.515665	2.214830
O	1.873637	2.539612	0.901835
H	1.375515	1.703256	0.840052
O	-0.478271	4.027541	0.539820
H	-1.168728	3.811439	1.232968
H	-0.586907	4.949521	0.299413
O	-4.284801	1.967531	0.809140
H	-5.179435	2.313398	0.796296
H	-4.050420	1.737344	-0.130841
O	2.687984	-1.483634	-0.043392
H	2.473828	-2.298116	0.479214
H	3.498705	-1.069895	0.320676
O	4.670011	0.109502	0.864907
H	5.579974	-0.105290	1.078140
H	4.265498	0.520855	1.680133
O	-2.870702	-4.101796	0.343495
H	-2.947533	-3.870355	1.272782
H	-3.227734	-3.324976	-0.130076
O	-2.260174	3.225158	2.237660
H	-1.834011	2.457655	2.633681
H	-3.018154	2.861384	1.739905
O	3.424679	1.268309	2.856607
H	2.742713	0.655139	3.155500
H	2.930168	1.951639	2.371975
O	-1.479442	-0.184274	-3.938929
H	-2.319700	0.201971	-3.674282
H	-1.254238	-0.812049	-3.239210
O	2.339648	-1.537712	-2.690556
H	2.589198	-1.632801	-1.741818
H	1.387430	-1.697578	-2.694683
O	1.768109	-3.579539	1.306403
H	1.365183	-3.176702	2.080745
H	1.018506	-3.865990	0.755995
O	-3.275350	-1.544640	-0.711888
H	-2.327363	-1.557701	-0.917767
H	-3.367511	-1.226907	0.220957
O	-0.826660	1.887198	-1.092845
H	-0.765515	2.734392	-0.600543
H	-0.389167	1.227835	-0.524655
O	-3.471164	1.143116	-1.570506
H	-3.523242	0.182105	-1.409387
H	-2.530751	1.384915	-1.460769
O	0.382152	1.769054	-3.522957
H	-0.226382	1.087869	-3.884323
H	-0.009541	1.963221	-2.645046
O	-0.511665	-1.692041	-1.575938
H	-0.411398	-2.617115	-1.256136
H	-0.179128	-1.134149	-0.855637

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	1.405596
B1	O5	1.464725
B1	F2	1.402940
B1	F3	1.409162
O5	H6	0.989014
H7	O11	1.024663
H8	O19	0.972203
H9	O17	0.960002
H10	O21	0.973304
O11	H15	1.028233
O11	H12	1.057371
O13	H16	0.978348
O13	H14	0.972048
O17	H18	0.996898
O19	H20	0.961817
O21	H22	0.975415
O23	H25	0.958981
O23	H24	1.001941
O26	H27	0.959249
O26	H28	0.995733
O29	H30	0.991141
O29	H31	0.980303
O32	H34	0.998717
O32	H33	0.958977
O35	H37	0.977339
O35	H36	0.960751
O38	H39	0.963072
O38	H40	0.977049
O41	H42	0.964568
O41	H43	0.972805
O44	H45	0.961903
O44	H46	0.966657
O47	H48	0.985607
O47	H49	0.965553
O50	H51	0.961370
O50	H52	0.973092
O53	H54	0.970173
O53	H55	0.989772
O56	H57	0.981752
O56	H58	0.974166
O59	H61	0.977182
O59	H60	0.975814
O62	H64	0.980741
O62	H63	0.982299
O65	H66	0.983915
O65	H67	0.969875

Total SCF energy

	Value	Units
Total Energy	-1926.03239163	Eh
Nuclear Repulsion	3452.87390159	Eh
Electronic Energy	-5378.90629322	Eh
One Electron Energy	-9552.95188542	Eh
Two Electron Energy	4174.04559220	Eh
Potential Energy	-3840.11959815	Eh
Kinetic Energy	1914.08720652	Eh
Virial Ratio	2.00624067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71419	0.36956	-0.34463
y	4.64997	-4.46878	0.18119
z	-18.98579	19.55789	0.57210
μ [Debye]			1.75899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03239163	Eh
Dispersion correction	-0.03587592	Eh
Final Single Point Energy	-1925.82267604	Eh
Nuclear Repulsion	3452.87390159	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF6_orca
B	0.029451	-0.394612	1.886273
F	-0.676198	-1.601427	1.766846
F	-0.861436	0.584156	2.370153
F	1.074127	-0.580286	2.808364
O	0.556291	0.051960	0.594717
H	1.375591	-0.448723	0.357601
H	2.591397	-0.082778	-3.036499
H	-4.009226	0.270329	1.589884
H	-0.269993	-4.939874	-1.031242
H	1.193897	3.236852	0.882707
O	2.681455	0.926872	-3.186915
H	1.713834	1.314706	-3.363053
O	3.681482	1.945755	-1.096925
H	4.209055	1.334063	-0.556188
H	3.098721	1.355031	-2.350314
H	3.034928	2.327002	-0.469420
O	-0.376093	-4.166111	-0.473123
H	-1.300680	-4.209542	-0.103252
O	-3.686205	-0.630005	1.763728
H	-2.844485	-0.517134	2.215177
O	1.872983	2.539830	0.902385
H	1.374815	1.703739	0.839830
O	-0.477886	4.028992	0.539911
H	-1.168630	3.813271	1.232835
H	-0.586178	4.950948	0.299202
O	-4.283424	1.966333	0.809667
H	-5.178602	2.310891	0.797221
H	-4.049045	1.736114	-0.130391
O	2.687335	-1.483545	-0.043375
H	2.472889	-2.297980	0.479236
H	3.498366	-1.070304	0.320473
O	4.669779	0.106934	0.865934
H	5.580328	-0.106453	1.077931
H	4.268903	0.528295	1.677476
O	-2.870707	-4.101793	0.341069
H	-2.952382	-3.876618	1.271182
H	-3.227292	-3.323240	-0.129594
O	-2.260540	3.226881	2.237416
H	-1.834623	2.459822	2.634586
H	-3.018070	2.862346	1.739466
O	3.425305	1.267724	2.857402
H	2.742812	0.654722	3.155265
H	2.931678	1.951713	2.372844
O	-1.479677	-0.184757	-3.939098
H	-2.320265	0.201382	-3.675014
H	-1.254505	-0.811900	-3.238676
O	2.340625	-1.538110	-2.690631
H	2.589621	-1.632933	-1.741731
H	1.388406	-1.697927	-2.695238
O	1.766172	-3.577364	1.307740
H	1.362535	-3.172776	2.080809
H	1.017000	-3.863867	0.756808
O	-3.275895	-1.544621	-0.711565
H	-2.327976	-1.557797	-0.918043
H	-3.366996	-1.226081	0.221134
O	-0.827129	1.887642	-1.092293
H	-0.765414	2.735039	-0.600561
H	-0.389565	1.228196	-0.524297
O	-3.470652	1.142131	-1.569819
H	-3.522521	0.181025	-1.408909
H	-2.530297	1.384450	-1.460553
O	0.382172	1.767762	-3.522349
H	-0.226705	1.086768	-3.883606
H	-0.009417	1.962515	-2.644581
O	-0.512484	-1.691245	-1.576178
H	-0.411724	-2.616381	-1.256670
H	-0.179840	-1.133269	-0.855892

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	1.405729
B1	O5	1.464617
B1	F2	1.403070
B1	F3	1.409186
O5	H6	0.989020
H7	O11	1.024758
H8	O19	0.972196
H9	O17	0.959929
H10	O21	0.973337
O11	H15	1.028267
O11	H12	1.057228
O13	H16	0.978337
O13	H14	0.972058
O17	H18	0.996771
O19	H20	0.961789
O21	H22	0.975260
O23	H25	0.958995
O23	H24	1.001901
O26	H27	0.959280
O26	H28	0.995813
O29	H30	0.991168
O29	H31	0.980268
O32	H34	0.998422
O32	H33	0.958945
O35	H37	0.977150
O35	H36	0.960461
O38	H39	0.963083
O38	H40	0.977083
O41	H42	0.964516
O41	H43	0.972782
O44	H45	0.961994
O44	H46	0.966748
O47	H48	0.985597
O47	H49	0.965548
O50	H51	0.961379
O50	H52	0.973072
O53	H54	0.970236
O53	H55	0.989795
O56	H57	0.981678
O56	H58	0.974141
O59	H61	0.977203
O59	H60	0.975862
O62	H64	0.980687
O62	H63	0.982339
O65	H66	0.983928
O65	H67	0.969949

Total SCF energy

	Value	Units
Total Energy	-1926.03244162	Eh
Nuclear Repulsion	3453.00740854	Eh
Electronic Energy	-5379.03985016	Eh
One Electron Energy	-9553.22469949	Eh
Two Electron Energy	4174.18484933	Eh
Potential Energy	-3840.12044666	Eh
Kinetic Energy	1914.08800504	Eh
Virial Ratio	2.00624028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.71395	0.37376	-0.34019
y	4.66816	-4.47789	0.19027
z	-18.98736	19.55567	0.56831
μ [Debye]			1.75164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03244162	Eh
Dispersion correction	-0.03587814	Eh
Final Single Point Energy	-1925.82269516	Eh
Nuclear Repulsion	3453.00740854	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF6_orca
B	0.029484	-0.395762	1.885123
F	-0.675033	-1.603657	1.769220
F	-0.861362	0.582846	2.369298
F	1.076529	-0.579375	2.805224
O	0.553240	0.049457	0.591997
H	1.373868	-0.449282	0.355186
H	2.593096	-0.084326	-3.035906
H	-4.005020	0.269331	1.591950
H	-0.267858	-4.936406	-1.032444
H	1.193236	3.238316	0.881345
O	2.682578	0.925556	-3.186426
H	1.714830	1.312430	-3.362359
O	3.681082	1.945404	-1.096138
H	4.209106	1.334341	-0.555126
H	3.099130	1.354246	-2.349713
H	3.034136	2.326578	-0.469040
O	-0.377212	-4.163513	-0.473643
H	-1.302715	-4.208856	-0.105839
O	-3.684567	-0.632044	1.765683
H	-2.842095	-0.521487	2.216531
O	1.871791	2.540763	0.903390
H	1.373438	1.705296	0.838851
O	-0.477277	4.031830	0.540101
H	-1.168085	3.817022	1.232986
H	-0.584601	4.953816	0.299053
O	-4.280253	1.963699	0.810869
H	-5.176352	2.305661	0.799399
H	-4.046658	1.733086	-0.129485
O	2.686626	-1.482785	-0.043386
H	2.471138	-2.296868	0.479563
H	3.497951	-1.070238	0.320434
O	4.670138	0.105114	0.866423
H	5.580893	-0.108782	1.077177
H	4.272927	0.534558	1.675356
O	-2.874160	-4.105457	0.335656
H	-2.962342	-3.886583	1.267041
H	-3.224808	-3.323554	-0.134949
O	-2.261098	3.230167	2.236918
H	-1.835265	2.464322	2.636240
H	-3.017802	2.863722	1.738978
O	3.427216	1.267830	2.858611
H	2.744045	0.655354	3.155862
H	2.934557	1.952461	2.374148
O	-1.479883	-0.186113	-3.939072
H	-2.320541	0.199990	-3.675766
H	-1.254949	-0.812530	-3.237908
O	2.342507	-1.539153	-2.690539
H	2.590297	-1.633652	-1.741203
H	1.390266	-1.698645	-2.696366
O	1.762218	-3.572283	1.310367
H	1.356345	-3.165147	2.081005
H	1.014468	-3.859604	0.757817
O	-3.276658	-1.545109	-0.709192
H	-2.329246	-1.556816	-0.918454
H	-3.365361	-1.225241	0.223295
O	-0.828523	1.888448	-1.091107
H	-0.764295	2.736656	-0.601405
H	-0.389961	1.229195	-0.523600
O	-3.470211	1.140169	-1.568406
H	-3.520915	0.178851	-1.407522
H	-2.529934	1.383782	-1.460951
O	0.382140	1.764811	-3.521195
H	-0.227280	1.084085	-3.882192
H	-0.009397	1.960801	-2.643736
O	-0.514687	-1.689168	-1.576566
H	-0.412330	-2.614213	-1.257209
H	-0.181337	-1.130618	-0.856825

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	1.405917
B1	O5	1.464485
B1	F2	1.403135
B1	F3	1.409151
O5	H6	0.989065
H7	O11	1.024951
H8	O19	0.972291
H9	O17	0.959990
H10	O21	0.973398
O11	H15	1.028290
O11	H12	1.056958
O13	H16	0.978307
O13	H14	0.972060
O17	H18	0.996941
O19	H20	0.961897
O21	H22	0.974949
O23	H25	0.959000
O23	H24	1.001722
O26	H27	0.959199
O26	H28	0.995999
O29	H30	0.991283
O29	H31	0.980208
O32	H34	0.998284
O32	H33	0.958980
O35	H37	0.977648
O35	H36	0.960812
O38	H39	0.962970
O38	H40	0.977153
O41	H42	0.964473
O41	H43	0.972696
O44	H45	0.961827
O44	H46	0.966760
O47	H48	0.985682
O47	H49	0.965523
O50	H51	0.961445
O50	H52	0.973137
O53	H54	0.970318
O53	H55	0.989806
O56	H57	0.981524
O56	H58	0.974174
O59	H61	0.977249
O59	H60	0.976006
O62	H64	0.980636
O62	H63	0.982395
O65	H66	0.983958
O65	H67	0.970117

Total SCF energy

	Value	Units
Total Energy	-1926.03250668	Eh
Nuclear Repulsion	3453.18922883	Eh
Electronic Energy	-5379.22173551	Eh
One Electron Energy	-9553.59329028	Eh
Two Electron Energy	4174.37155477	Eh
Potential Energy	-3840.11902872	Eh
Kinetic Energy	1914.08652204	Eh
Virial Ratio	2.00624109

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70924	0.38371	-0.32553
y	4.68754	-4.48587	0.20167
z	-18.99320	19.55189	0.55870
μ [Debye]			1.72165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03250668	Eh
Dispersion correction	-0.03588204	Eh
Final Single Point Energy	-1925.82269557	Eh
Nuclear Repulsion	3453.18922883	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF6_orca
B	0.029484	-0.395762	1.885123
F	-0.675033	-1.603657	1.769220
F	-0.861362	0.582846	2.369298
F	1.076529	-0.579375	2.805224
O	0.553240	0.049457	0.591997
H	1.373868	-0.449282	0.355186
H	2.593096	-0.084326	-3.035906
H	-4.005020	0.269331	1.591950
H	-0.267858	-4.936406	-1.032444
H	1.193236	3.238316	0.881345
O	2.682578	0.925556	-3.186426
H	1.714830	1.312430	-3.362359
O	3.681082	1.945404	-1.096138
H	4.209106	1.334341	-0.555126
H	3.099130	1.354246	-2.349713
H	3.034136	2.326578	-0.469040
O	-0.377212	-4.163513	-0.473643
H	-1.302715	-4.208856	-0.105839
O	-3.684567	-0.632044	1.765683
H	-2.842095	-0.521487	2.216531
O	1.871791	2.540763	0.903390
H	1.373438	1.705296	0.838851
O	-0.477277	4.031830	0.540101
H	-1.168085	3.817022	1.232986
H	-0.584601	4.953816	0.299053
O	-4.280253	1.963699	0.810869
H	-5.176352	2.305661	0.799399
H	-4.046658	1.733086	-0.129485
O	2.686626	-1.482785	-0.043386
H	2.471138	-2.296868	0.479563
H	3.497951	-1.070238	0.320434
O	4.670138	0.105114	0.866423
H	5.580893	-0.108782	1.077177
H	4.272927	0.534558	1.675356
O	-2.874160	-4.105457	0.335656
H	-2.962342	-3.886583	1.267041
H	-3.224808	-3.323554	-0.134949
O	-2.261098	3.230167	2.236918
H	-1.835265	2.464322	2.636240
H	-3.017802	2.863722	1.738978
O	3.427216	1.267830	2.858611
H	2.744045	0.655354	3.155862
H	2.934557	1.952461	2.374148
O	-1.479883	-0.186113	-3.939072
H	-2.320541	0.199990	-3.675766
H	-1.254949	-0.812530	-3.237908
O	2.342507	-1.539153	-2.690539
H	2.590297	-1.633652	-1.741203
H	1.390266	-1.698645	-2.696366
O	1.762218	-3.572283	1.310367
H	1.356345	-3.165147	2.081005
H	1.014468	-3.859604	0.757817
O	-3.276658	-1.545109	-0.709192
H	-2.329246	-1.556816	-0.918454
H	-3.365361	-1.225241	0.223295
O	-0.828523	1.888448	-1.091107
H	-0.764295	2.736656	-0.601405
H	-0.389961	1.229195	-0.523600
O	-3.470211	1.140169	-1.568406
H	-3.520915	0.178851	-1.407522
H	-2.529934	1.383782	-1.460951
O	0.382140	1.764811	-3.521195
H	-0.227280	1.084085	-3.882192
H	-0.009397	1.960801	-2.643736
O	-0.514687	-1.689168	-1.576566
H	-0.412330	-2.614213	-1.257209
H	-0.181337	-1.130618	-0.856825

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	1.405917
B1	O5	1.464485
B1	F2	1.403135
B1	F3	1.409151
O5	H6	0.989065
H7	O11	1.024951
H8	O19	0.972291
H9	O17	0.959990
H10	O21	0.973398
O11	H15	1.028290
O11	H12	1.056958
O13	H16	0.978307
O13	H14	0.972060
O17	H18	0.996941
O19	H20	0.961897
O21	H22	0.974949
O23	H25	0.959000
O23	H24	1.001722
O26	H27	0.959199
O26	H28	0.995999
O29	H30	0.991283
O29	H31	0.980208
O32	H34	0.998284
O32	H33	0.958980
O35	H37	0.977648
O35	H36	0.960812
O38	H39	0.962970
O38	H40	0.977153
O41	H42	0.964473
O41	H43	0.972696
O44	H45	0.961827
O44	H46	0.966760
O47	H48	0.985682
O47	H49	0.965523
O50	H51	0.961445
O50	H52	0.973137
O53	H54	0.970318
O53	H55	0.989806
O56	H57	0.981524
O56	H58	0.974174
O59	H61	0.977249
O59	H60	0.976006
O62	H64	0.980636
O62	H63	0.982395
O65	H66	0.983958
O65	H67	0.970117

Total SCF energy

	Value	Units
Total Energy	-1926.03250181	Eh
Nuclear Repulsion	3453.18922883	Eh
Electronic Energy	-5379.22173064	Eh
One Electron Energy	-9553.59306883	Eh
Two Electron Energy	4174.37133819	Eh
Potential Energy	-3840.11869920	Eh
Kinetic Energy	1914.08619738	Eh
Virial Ratio	2.00624126

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.70924	0.38360	-0.32564
y	4.68754	-4.48602	0.20153
z	-18.99320	19.55213	0.55894
μ [Debye]			1.72217

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03250181	Eh
Dispersion correction	-0.03588204	Eh
Final Single Point Energy	-1925.82269071	Eh
Nuclear Repulsion	3453.18922883	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495679
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 )

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