/21H2O/21-agua-BF3/acidity/gas CONF51

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF51_orca
B	-1.756988	-1.252190	-1.443720
F	-2.388941	-0.584319	-2.532752
F	-2.564113	-1.049756	-0.295335
F	-1.728553	-2.623654	-1.719318
O	-0.440578	-0.700527	-1.216822
H	0.301443	-1.344698	-1.339834
H	-1.156744	3.139758	2.147905
H	1.598480	-1.507470	3.031698
H	-1.889745	0.128034	3.762634
O	1.498079	2.258014	4.005173
H	1.474344	1.299581	3.948402
O	1.392672	-3.572880	0.944643
H	1.826293	-2.920718	1.576683
H	2.021379	2.564843	3.211229
H	1.769819	-4.430587	1.146396
O	2.397562	-1.841234	2.590293
H	2.724922	-1.091772	2.044271
O	-1.231041	2.906270	1.201954
H	-2.086466	2.416106	1.129710
O	-2.610557	0.779094	3.818676
H	-2.156880	1.607213	4.034757
O	0.413997	-3.584992	-3.606710
H	-0.444869	-3.640567	-3.175805
H	0.343857	-2.770341	-4.148558
O	-0.284972	-0.855738	3.277222
H	-0.685053	-1.675814	2.918045
H	-0.153050	-0.298401	2.478966
O	1.112728	3.774014	-0.166645
H	0.244151	3.704393	0.254997
H	1.064475	3.099799	-0.859986
O	3.552550	-0.479148	-1.581202
H	2.979991	-1.268615	-1.609071
H	3.231796	0.058233	-2.316275
O	-3.389693	1.334284	1.243272
H	-3.215076	0.534507	0.733726
H	-3.236885	1.076743	2.180942
O	0.071570	-1.117635	-4.791450
H	-0.693247	-0.810118	-4.296372
H	0.800693	-0.531737	-4.520653
O	-2.399858	2.249534	-2.355047
H	-2.675804	2.448701	-1.456475
H	-2.584650	1.306253	-2.468737
O	1.590523	-2.402025	-1.510417
H	1.278588	-2.948980	-2.271838
H	1.552653	-2.943195	-0.695911
O	2.920151	0.306188	0.948218
H	3.223754	0.080960	0.037857
H	1.958104	0.473606	0.879151
O	-1.252908	-3.037312	1.882300
H	-0.430432	-3.328884	1.456086
H	-1.778726	-2.640151	1.181817
O	2.003224	0.744497	-3.880117
H	1.377743	1.250862	-3.304000
H	2.346907	1.367540	-4.521703
O	2.859314	2.960908	1.859673
H	2.283223	3.317871	1.152613
H	3.139332	2.091623	1.523732
O	0.212844	0.593584	1.064043
H	-0.234177	1.470426	1.082113
H	-0.136359	0.102721	0.288453
O	-0.932840	3.131199	3.930197
H	-0.981487	3.936053	4.447204
H	0.013293	2.804252	3.997584
O	0.313816	1.775247	-2.150745
H	0.102621	0.900534	-1.759062
H	-0.574856	2.134703	-2.350342

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.418174
B1	F4	1.399170
B1	F2	1.425274
B1	O5	1.445251
O5	H6	0.990295
H7	O18	0.977169
H8	O16	0.971992
H9	O20	0.972928
O10	H14	0.999167
O10	H11	0.960406
O12	H15	0.958439
O12	H13	1.006388
O16	H17	0.983361
O18	H19	0.988550
O20	H21	0.968656
O22	H24	0.980905
O22	H23	0.962506
O25	H26	0.980611
O25	H27	0.982467
O28	H30	0.968306
O28	H29	0.968016
O31	H33	0.965398
O31	H32	0.975632
O34	H35	0.964247
O34	H36	0.984329
O37	H38	0.961568
O37	H39	0.973770
O40	H42	0.967911
O40	H41	0.960857
O43	H44	0.988041
O43	H45	0.978631
O46	H47	0.985728
O46	H48	0.978945
O49	H51	0.961716
O49	H50	0.971154
O52	H53	0.989719
O52	H54	0.958088
O55	H56	0.979407
O55	H57	0.973100
O58	H59	0.984381
O58	H60	0.982053
O61	H62	0.957838
O61	H63	1.003296
O64	H66	0.979176
O64	H65	0.981398

Total SCF energy

	Value	Units
Total Energy	-1925.52901915	Eh
Nuclear Repulsion	3405.64326399	Eh
Electronic Energy	-5331.17228314	Eh
One Electron Energy	-9484.34140759	Eh
Two Electron Energy	4153.16912445	Eh
Potential Energy	-3839.25662630	Eh
Kinetic Energy	1913.72760715	Eh
Virial Ratio	2.00616671

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	20.07901	-19.99773	0.08128
y	13.69631	-13.59648	0.09984
z	14.68611	-15.12940	-0.44329
μ [Debye]			1.17332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52901915	Eh
Dispersion correction	-0.03542247	Eh
Final Single Point Energy	-1925.32318496	Eh
Nuclear Repulsion	3405.64326399	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF51_orca
B	-1.757144	-1.251985	-1.443338
F	-2.389638	-0.584008	-2.531693
F	-2.564050	-1.050430	-0.294502
F	-1.728726	-2.623499	-1.719322
O	-0.440802	-0.700600	-1.216562
H	0.301284	-1.344736	-1.339386
H	-1.159081	3.139485	2.146863
H	1.597268	-1.508108	3.029712
H	-1.886879	0.127521	3.763118
O	1.498883	2.258783	4.005672
H	1.475056	1.300386	3.948753
O	1.391329	-3.574258	0.945024
H	1.826074	-2.921224	1.575610
H	2.020079	2.565837	3.210569
H	1.768439	-4.431882	1.147283
O	2.396982	-1.841734	2.589119
H	2.725134	-1.091774	2.044614
O	-1.232504	2.906003	1.200914
H	-2.086666	2.413715	1.128276
O	-2.608365	0.777703	3.818624
H	-2.155682	1.606836	4.033127
O	0.413568	-3.585506	-3.606342
H	-0.444798	-3.639593	-3.174179
H	0.344179	-2.770567	-4.147759
O	-0.284306	-0.856173	3.275746
H	-0.681525	-1.678094	2.916937
H	-0.152629	-0.298982	2.477194
O	1.112074	3.775579	-0.164494
H	0.242427	3.704261	0.255339
H	1.066470	3.102112	-0.859055
O	3.552375	-0.479494	-1.581428
H	2.979338	-1.268669	-1.607515
H	3.230709	0.057560	-2.316313
O	-3.390416	1.332088	1.244046
H	-3.215255	0.531948	0.735637
H	-3.235888	1.076641	2.181917
O	0.072598	-1.117991	-4.790897
H	-0.692544	-0.810283	-4.296461
H	0.801262	-0.531164	-4.520669
O	-2.399954	2.251231	-2.357171
H	-2.674364	2.451416	-1.458563
H	-2.584671	1.307907	-2.469290
O	1.590330	-2.402757	-1.509592
H	1.278223	-2.949628	-2.270993
H	1.551645	-2.944089	-0.695204
O	2.920389	0.306368	0.948501
H	3.222332	0.085779	0.036764
H	1.958648	0.476756	0.881067
O	-1.254332	-3.037888	1.882922
H	-0.431848	-3.330420	1.457256
H	-1.779718	-2.641371	1.181739
O	2.004839	0.744616	-3.878535
H	1.376213	1.249555	-3.304308
H	2.347154	1.367979	-4.520530
O	2.860288	2.960541	1.859786
H	2.285235	3.319117	1.152803
H	3.139382	2.091289	1.522958
O	0.212239	0.594657	1.063691
H	-0.236412	1.470839	1.080862
H	-0.136307	0.102602	0.288565
O	-0.931984	3.132085	3.927622
H	-0.980195	3.936627	4.445140
H	0.012923	2.801903	3.997891
O	0.314293	1.775612	-2.151497
H	0.102269	0.901664	-1.758223
H	-0.573913	2.136574	-2.350114

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.418290
B1	F4	1.399295
B1	F2	1.425047
B1	O5	1.445064
O5	H6	0.990297
H7	O18	0.977100
H8	O16	0.972096
H9	O20	0.972810
O10	H14	0.999058
O10	H11	0.960381
O12	H15	0.958457
O12	H13	1.006526
O16	H17	0.983163
O18	H19	0.988543
O20	H21	0.968708
O22	H24	0.980853
O22	H23	0.962540
O25	H26	0.980857
O25	H27	0.982591
O28	H30	0.968531
O28	H29	0.968314
O31	H33	0.965377
O31	H32	0.975628
O34	H35	0.964046
O34	H36	0.984243
O37	H38	0.961558
O37	H39	0.973828
O40	H42	0.967756
O40	H41	0.960662
O43	H44	0.988033
O43	H45	0.978655
O46	H47	0.985441
O46	H48	0.979043
O49	H51	0.961724
O49	H50	0.971209
O52	H53	0.989884
O52	H54	0.958081
O55	H56	0.979330
O55	H57	0.973111
O58	H59	0.984519
O58	H60	0.982050
O61	H62	0.957829
O61	H63	1.003398
O64	H66	0.979108
O64	H65	0.981531

Total SCF energy

	Value	Units
Total Energy	-1925.52902721	Eh
Nuclear Repulsion	3405.58463245	Eh
Electronic Energy	-5331.11365966	Eh
One Electron Energy	-9484.21308638	Eh
Two Electron Energy	4153.09942672	Eh
Potential Energy	-3839.25670296	Eh
Kinetic Energy	1913.72767575	Eh
Virial Ratio	2.00616668

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	20.08006	-20.00033	0.07974
y	13.70169	-13.59506	0.10664
z	14.68182	-15.12269	-0.44087
μ [Debye]			1.17060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52902721	Eh
Dispersion correction	-0.03542105	Eh
Final Single Point Energy	-1925.3231816	Eh
Nuclear Repulsion	3405.58463245	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF51_orca
B	-1.757465	-1.251749	-1.442743
F	-2.390532	-0.583326	-2.530092
F	-2.564084	-1.051584	-0.293281
F	-1.728891	-2.623291	-1.719509
O	-0.441259	-0.700557	-1.216058
H	0.300909	-1.344655	-1.338491
H	-1.160276	3.139053	2.144786
H	1.596636	-1.507957	3.027255
H	-1.882930	0.126070	3.762539
O	1.499558	2.258811	4.005952
H	1.475381	1.300450	3.949045
O	1.389739	-3.576187	0.945624
H	1.825333	-2.922869	1.575537
H	2.022449	2.565579	3.211962
H	1.766417	-4.433958	1.148116
O	2.396525	-1.842025	2.587075
H	2.725081	-1.092232	2.042897
O	-1.234923	2.905033	1.199006
H	-2.088937	2.412342	1.127758
O	-2.604800	0.775753	3.818815
H	-2.152771	1.605471	4.032355
O	0.412803	-3.585934	-3.605079
H	-0.445370	-3.638451	-3.172261
H	0.344288	-2.771189	-4.146827
O	-0.281443	-0.858232	3.273246
H	-0.683167	-1.678298	2.914641
H	-0.151625	-0.299356	2.475392
O	1.111098	3.778195	-0.162394
H	0.241054	3.703915	0.256737
H	1.068434	3.105194	-0.857676
O	3.550942	-0.478428	-1.581351
H	2.978716	-1.268244	-1.605757
H	3.228981	0.056910	-2.317342
O	-3.390880	1.328722	1.245823
H	-3.215983	0.528912	0.737054
H	-3.234747	1.073373	2.183362
O	0.073553	-1.118405	-4.790610
H	-0.691621	-0.810530	-4.296356
H	0.802353	-0.531985	-4.519859
O	-2.399550	2.254071	-2.359496
H	-2.673356	2.455350	-1.461110
H	-2.584825	1.310840	-2.470492
O	1.589992	-2.403344	-1.508082
H	1.278445	-2.950053	-2.269797
H	1.550616	-2.945282	-0.694100
O	2.920202	0.309504	0.949098
H	3.222828	0.087239	0.038254
H	1.958120	0.477527	0.880722
O	-1.255265	-3.039513	1.884095
H	-0.433303	-3.332707	1.457854
H	-1.781044	-2.643229	1.183015
O	2.004798	0.744761	-3.877855
H	1.378198	1.250039	-3.301410
H	2.347850	1.368848	-4.518737
O	2.861333	2.961622	1.860229
H	2.285555	3.320893	1.154337
H	3.139851	2.092458	1.522607
O	0.211290	0.596030	1.063420
H	-0.238606	1.471736	1.080386
H	-0.136856	0.103412	0.288462
O	-0.931085	3.132065	3.924552
H	-0.981082	3.937120	4.441104
H	0.014905	2.804778	3.994217
O	0.314655	1.776284	-2.151975
H	0.102121	0.902540	-1.758369
H	-0.572956	2.137317	-2.352526

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.418437
B1	F4	1.399480
B1	F2	1.424742
B1	O5	1.444852
O5	H6	0.990286
H7	O18	0.977158
H8	O16	0.972205
H9	O20	0.972806
O10	H14	0.998970
O10	H11	0.960353
O12	H15	0.958468
O12	H13	1.006656
O16	H17	0.982989
O18	H19	0.988514
O20	H21	0.968691
O22	H24	0.980813
O22	H23	0.962575
O25	H26	0.981065
O25	H27	0.982734
O28	H30	0.968591
O28	H29	0.968589
O31	H33	0.965364
O31	H32	0.975627
O34	H35	0.963914
O34	H36	0.984154
O37	H38	0.961543
O37	H39	0.973830
O40	H42	0.967642
O40	H41	0.960510
O43	H44	0.988009
O43	H45	0.978680
O46	H47	0.985201
O46	H48	0.979035
O49	H51	0.961768
O49	H50	0.971219
O52	H53	0.990062
O52	H54	0.958070
O55	H56	0.979224
O55	H57	0.973143
O58	H59	0.984660
O58	H60	0.982058
O61	H62	0.957830
O61	H63	1.003428
O64	H66	0.978989
O64	H65	0.981593

Total SCF energy

	Value	Units
Total Energy	-1925.52905048	Eh
Nuclear Repulsion	3405.58013061	Eh
Electronic Energy	-5331.10918109	Eh
One Electron Energy	-9484.20592871	Eh
Two Electron Energy	4153.09674762	Eh
Potential Energy	-3839.25682313	Eh
Kinetic Energy	1913.72777265	Eh
Virial Ratio	2.00616664

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	20.08499	-20.00523	0.07976
y	13.70331	-13.59171	0.11160
z	14.67400	-15.11296	-0.43895
μ [Debye]			1.16894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52905048	Eh
Dispersion correction	-0.03541877	Eh
Final Single Point Energy	-1925.32318891	Eh
Nuclear Repulsion	3405.58013061	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF51_orca
B	-1.758186	-1.251744	-1.441730
F	-2.391978	-0.582081	-2.527349
F	-2.564207	-1.054134	-0.291136
F	-1.729185	-2.623219	-1.720201
O	-0.442097	-0.700447	-1.215444
H	0.299968	-1.344777	-1.336643
H	-1.161879	3.138258	2.140075
H	1.594602	-1.509023	3.023220
H	-1.877085	0.122903	3.762470
O	1.500676	2.260034	4.006041
H	1.477165	1.301584	3.949490
O	1.386713	-3.579803	0.946732
H	1.822795	-2.926160	1.576082
H	2.026165	2.566671	3.213787
H	1.763177	-4.437614	1.149395
O	2.395178	-1.843156	2.583784
H	2.724040	-1.093334	2.040067
O	-1.239523	2.902942	1.194635
H	-2.093930	2.410267	1.126743
O	-2.598365	0.773270	3.820335
H	-2.145613	1.602851	4.032430
O	0.411458	-3.586533	-3.601997
H	-0.446933	-3.637116	-3.169329
H	0.343975	-2.772849	-4.145409
O	-0.278283	-0.860581	3.269004
H	-0.680877	-1.680541	2.910836
H	-0.149770	-0.300728	2.471507
O	1.109656	3.782244	-0.158927
H	0.239393	3.704724	0.258953
H	1.069608	3.110689	-0.855126
O	3.547922	-0.476355	-1.581064
H	2.977652	-1.267478	-1.604847
H	3.226979	0.056276	-2.319576
O	-3.391453	1.322970	1.249870
H	-3.217742	0.524819	0.737776
H	-3.232635	1.064432	2.186094
O	0.076109	-1.118912	-4.789557
H	-0.689380	-0.810377	-4.296220
H	0.804895	-0.532735	-4.518402
O	-2.397674	2.259191	-2.363804
H	-2.671192	2.462997	-1.465771
H	-2.585292	1.316208	-2.472991
O	1.589277	-2.404073	-1.504958
H	1.278592	-2.950361	-2.267228
H	1.549354	-2.947145	-0.691733
O	2.919443	0.314814	0.949562
H	3.222566	0.088721	0.039915
H	1.957120	0.480435	0.880192
O	-1.257631	-3.041960	1.885850
H	-0.435830	-3.335643	1.459572
H	-1.783470	-2.646073	1.184564
O	2.006397	0.745099	-3.874947
H	1.377311	1.249938	-3.300499
H	2.350053	1.369387	-4.515337
O	2.864138	2.965008	1.861616
H	2.285162	3.324325	1.158500
H	3.139753	2.094776	1.523891
O	0.210035	0.597921	1.062539
H	-0.240963	1.473233	1.080323
H	-0.138069	0.105556	0.287399
O	-0.929458	3.133443	3.917519
H	-0.980569	3.938486	4.433951
H	0.016298	2.805690	3.989541
O	0.315884	1.777010	-2.151933
H	0.101845	0.903647	-1.758831
H	-0.570631	2.138738	-2.355608

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.418656
B1	F4	1.399761
B1	F2	1.424328
B1	O5	1.444723
O5	H6	0.990207
H7	O18	0.977374
H8	O16	0.972456
H9	O20	0.972919
O10	H14	0.998915
O10	H11	0.960405
O12	H15	0.958456
O12	H13	1.006726
O16	H17	0.982859
O18	H19	0.988610
O20	H21	0.968593
O22	H24	0.980781
O22	H23	0.962598
O25	H26	0.981173
O25	H27	0.982829
O28	H30	0.968134
O28	H29	0.968499
O31	H33	0.965453
O31	H32	0.975525
O34	H35	0.964085
O34	H36	0.984165
O37	H38	0.961535
O37	H39	0.973785
O40	H42	0.967646
O40	H41	0.960631
O43	H44	0.987933
O43	H45	0.978701
O46	H47	0.985119
O46	H48	0.978932
O49	H51	0.961788
O49	H50	0.971246
O52	H53	0.990254
O52	H54	0.958089
O55	H56	0.979129
O55	H57	0.973306
O58	H59	0.984828
O58	H60	0.982060
O61	H62	0.957814
O61	H63	1.003526
O64	H66	0.978897
O64	H65	0.981379

Total SCF energy

	Value	Units
Total Energy	-1925.52908637	Eh
Nuclear Repulsion	3405.62295385	Eh
Electronic Energy	-5331.15204022	Eh
One Electron Energy	-9484.30477205	Eh
Two Electron Energy	4153.15273183	Eh
Potential Energy	-3839.25754771	Eh
Kinetic Energy	1913.72846134	Eh
Virial Ratio	2.00616630

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	20.09060	-20.01334	0.07727
y	13.69910	-13.58840	0.11069
z	14.65594	-15.10017	-0.44423
μ [Debye]			1.18012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52908637	Eh
Dispersion correction	-0.03541528	Eh
Final Single Point Energy	-1925.32319128	Eh
Nuclear Repulsion	3405.62295385	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF51_orca
B	-1.758186	-1.251744	-1.441730
F	-2.391978	-0.582081	-2.527349
F	-2.564207	-1.054134	-0.291136
F	-1.729185	-2.623219	-1.720201
O	-0.442097	-0.700447	-1.215444
H	0.299968	-1.344777	-1.336643
H	-1.161879	3.138258	2.140075
H	1.594602	-1.509023	3.023220
H	-1.877085	0.122903	3.762470
O	1.500676	2.260034	4.006041
H	1.477165	1.301584	3.949490
O	1.386713	-3.579803	0.946732
H	1.822795	-2.926160	1.576082
H	2.026165	2.566671	3.213787
H	1.763177	-4.437614	1.149395
O	2.395178	-1.843156	2.583784
H	2.724040	-1.093334	2.040067
O	-1.239523	2.902942	1.194635
H	-2.093930	2.410267	1.126743
O	-2.598365	0.773270	3.820335
H	-2.145613	1.602851	4.032430
O	0.411458	-3.586533	-3.601997
H	-0.446933	-3.637116	-3.169329
H	0.343975	-2.772849	-4.145409
O	-0.278283	-0.860581	3.269004
H	-0.680877	-1.680541	2.910836
H	-0.149770	-0.300728	2.471507
O	1.109656	3.782244	-0.158927
H	0.239393	3.704724	0.258953
H	1.069608	3.110689	-0.855126
O	3.547922	-0.476355	-1.581064
H	2.977652	-1.267478	-1.604847
H	3.226979	0.056276	-2.319576
O	-3.391453	1.322970	1.249870
H	-3.217742	0.524819	0.737776
H	-3.232635	1.064432	2.186094
O	0.076109	-1.118912	-4.789557
H	-0.689380	-0.810377	-4.296220
H	0.804895	-0.532735	-4.518402
O	-2.397674	2.259191	-2.363804
H	-2.671192	2.462997	-1.465771
H	-2.585292	1.316208	-2.472991
O	1.589277	-2.404073	-1.504958
H	1.278592	-2.950361	-2.267228
H	1.549354	-2.947145	-0.691733
O	2.919443	0.314814	0.949562
H	3.222566	0.088721	0.039915
H	1.957120	0.480435	0.880192
O	-1.257631	-3.041960	1.885850
H	-0.435830	-3.335643	1.459572
H	-1.783470	-2.646073	1.184564
O	2.006397	0.745099	-3.874947
H	1.377311	1.249938	-3.300499
H	2.350053	1.369387	-4.515337
O	2.864138	2.965008	1.861616
H	2.285162	3.324325	1.158500
H	3.139753	2.094776	1.523891
O	0.210035	0.597921	1.062539
H	-0.240963	1.473233	1.080323
H	-0.138069	0.105556	0.287399
O	-0.929458	3.133443	3.917519
H	-0.980569	3.938486	4.433951
H	0.016298	2.805690	3.989541
O	0.315884	1.777010	-2.151933
H	0.101845	0.903647	-1.758831
H	-0.570631	2.138738	-2.355608

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.418656
B1	F4	1.399761
B1	F2	1.424328
B1	O5	1.444723
O5	H6	0.990207
H7	O18	0.977374
H8	O16	0.972456
H9	O20	0.972919
O10	H14	0.998915
O10	H11	0.960405
O12	H15	0.958456
O12	H13	1.006726
O16	H17	0.982859
O18	H19	0.988610
O20	H21	0.968593
O22	H24	0.980781
O22	H23	0.962598
O25	H26	0.981173
O25	H27	0.982829
O28	H30	0.968134
O28	H29	0.968499
O31	H33	0.965453
O31	H32	0.975525
O34	H35	0.964085
O34	H36	0.984165
O37	H38	0.961535
O37	H39	0.973785
O40	H42	0.967646
O40	H41	0.960631
O43	H44	0.987933
O43	H45	0.978701
O46	H47	0.985119
O46	H48	0.978932
O49	H51	0.961788
O49	H50	0.971246
O52	H53	0.990254
O52	H54	0.958089
O55	H56	0.979129
O55	H57	0.973306
O58	H59	0.984828
O58	H60	0.982060
O61	H62	0.957814
O61	H63	1.003526
O64	H66	0.978897
O64	H65	0.981379

Total SCF energy

	Value	Units
Total Energy	-1925.52908901	Eh
Nuclear Repulsion	3405.62295385	Eh
Electronic Energy	-5331.15204286	Eh
One Electron Energy	-9484.30470192	Eh
Two Electron Energy	4153.15265906	Eh
Potential Energy	-3839.25770329	Eh
Kinetic Energy	1913.72861429	Eh
Virial Ratio	2.00616622

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	20.09060	-20.01341	0.07720
y	13.69910	-13.58825	0.11084
z	14.65594	-15.10017	-0.44422
μ [Debye]			1.18017

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52908901	Eh
Dispersion correction	-0.03541528	Eh
Final Single Point Energy	-1925.32319391	Eh
Nuclear Repulsion	3405.62295385	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/acidity/gas CONF51_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495669
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H41BF3O21
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