/21H2O/21-agua-BF3/acidity/water CONF2

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/water CONF2_orca
B	-2.818099	-1.603189	-0.342301
F	-1.756038	-0.874213	0.207322
F	-2.652454	-2.964098	-0.022645
F	-4.026214	-1.160444	0.241495
O	-2.812442	-1.382887	-1.779715
H	-3.570070	-1.787589	-2.215786
H	-2.055532	2.014933	-0.961897
H	2.274412	-2.422377	-1.469363
H	3.861639	-2.726391	0.596085
O	0.319703	4.061187	-1.312442
H	0.957252	3.993031	-0.579223
O	-0.550434	-1.970559	-3.520245
H	0.171710	-2.140284	-2.887941
H	-0.494935	3.693318	-0.938228
H	-1.328151	-1.841692	-2.953292
O	1.305033	-2.289088	-1.444068
H	1.211946	-1.330809	-1.226276
O	-1.879713	2.533525	-0.151668
H	-2.663557	2.375000	0.420197
O	3.681107	-2.967794	1.525672
H	2.764686	-3.264803	1.517420
O	4.055153	-2.320901	-1.158828
H	4.643856	-2.873948	-1.681623
H	4.309119	-1.387138	-1.356734
O	-2.564680	1.225890	-2.489946
H	-3.427942	1.561929	-2.752277
H	-2.712567	0.284607	-2.245476
O	4.635484	0.277017	-1.637274
H	4.009772	0.529391	-2.324426
H	4.264251	0.677303	-0.823091
O	3.281794	-0.546083	2.843240
H	3.386468	0.102737	2.119974
H	3.469933	-1.405915	2.413433
O	-3.929682	1.818962	1.524517
H	-3.384990	1.772089	2.344409
H	-4.014285	0.904054	1.235398
O	-0.079468	2.058989	1.893907
H	-0.665433	2.109801	1.108742
H	0.174249	1.117164	1.977154
O	0.508085	-2.989163	1.068652
H	0.780162	-2.796089	0.143797
H	-0.406995	-3.280040	1.000912
O	1.133095	0.277038	-0.754473
H	0.271295	0.439061	-0.356639
H	1.201546	0.901295	-1.535039
O	1.343746	1.918580	-2.767463
H	0.670553	1.539886	-3.378713
H	0.936013	2.710863	-2.359251
O	-2.276435	1.761284	3.687270
H	-1.486643	2.008316	3.173616
H	-2.136554	0.806280	3.856995
O	3.318551	1.122605	0.619126
H	2.497883	0.753374	0.222533
H	3.081070	2.056800	0.773492
O	0.590946	-0.608397	2.464872
H	1.542005	-0.579344	2.723101
H	0.518428	-1.401595	1.891238
O	1.991091	3.547622	0.937117
H	1.262944	3.039659	1.364099
H	2.212045	4.251075	1.555489
O	-1.666459	-0.922007	3.972692
H	-2.243855	-1.323379	3.315674
H	-0.804034	-0.838715	3.512336
O	-0.533872	0.717335	-4.326056
H	-0.437819	-0.229430	-4.096744
H	-1.303417	0.993385	-3.794151

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	F2	1.400523
B1	F3	1.407726
B1	F4	1.412934
B1	O5	1.454209
O5	H6	0.963297
H7	O18	0.977917
H8	O16	0.978827
H9	O20	0.977241
O10	H11	0.974025
O10	H14	0.969019
O12	H13	0.974734
O12	H15	0.971023
O16	H17	0.987116
O18	H19	0.983144
O20	H21	0.963385
O22	H24	0.987714
O22	H23	0.962157
O25	H26	0.962788
O25	H27	0.983692
O28	H29	0.963009
O28	H30	0.980274
O31	H32	0.977260
O31	H33	0.979511
O34	H36	0.963226
O34	H35	0.985449
O37	H39	0.978947
O37	H38	0.981031
O40	H41	0.983189
O40	H42	0.962585
O43	H45	1.001831
O43	H44	0.962924
O46	H47	0.985000
O46	H48	0.980100
O49	H51	0.980003
O49	H50	0.973980
O52	H54	0.976190
O52	H53	0.983419
O55	H56	0.985921
O55	H57	0.981569
O58	H60	0.962315
O58	H59	0.985159
O61	H63	0.981143
O61	H62	0.962371
O64	H66	0.975359
O64	H65	0.978864

Solvation input


CPCM Dielectric	-0.17364474Eh
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	-1925.64901768	Eh
Nuclear Repulsion	3368.20810843	Eh
Electronic Energy	-5293.85712610	Eh
One Electron Energy	-9408.53956086	Eh
Two Electron Energy	4114.68243476	Eh
Potential Energy	-3839.20671945	Eh
Kinetic Energy	1913.55770177	Eh
Virial Ratio	2.00631876

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	27.56833	-27.05113	0.51720
y	15.80062	-15.90314	-0.10252
z	-1.76815	-0.57051	-2.33866
μ [Debye]			6.09361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.64901768	Eh
Dispersion correction	-0.0344482	Eh
Final Single Point Energy	-1925.44811414	Eh
CPCM Dielectric	-0.17364474	Eh
Nuclear Repulsion	3368.20810843	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/water CONF2_orca
B	-2.818427	-1.603208	-0.341329
F	-1.757089	-0.875049	0.210768
F	-2.653663	-2.964359	-0.022172
F	-4.027541	-1.160382	0.240485
O	-2.810507	-1.381970	-1.778566
H	-3.567418	-1.786670	-2.215916
H	-2.056439	2.014731	-0.961530
H	2.274204	-2.423573	-1.468048
H	3.862297	-2.728758	0.596465
O	0.318665	4.061844	-1.312274
H	0.957066	3.993399	-0.579848
O	-0.549866	-1.969537	-3.520709
H	0.172742	-2.139547	-2.888971
H	-0.495182	3.692662	-0.937594
H	-1.327132	-1.841334	-2.953119
O	1.304922	-2.288974	-1.444227
H	1.212821	-1.330347	-1.227512
O	-1.880304	2.533696	-0.151639
H	-2.663261	2.374338	0.421230
O	3.680691	-2.967115	1.526653
H	2.764255	-3.264085	1.518330
O	4.054861	-2.321420	-1.158092
H	4.643395	-2.874993	-1.680511
H	4.309539	-1.387786	-1.355968
O	-2.564636	1.226779	-2.489786
H	-3.428347	1.562050	-2.751578
H	-2.711164	0.284782	-2.247182
O	4.635649	0.276206	-1.637289
H	4.010324	0.526876	-2.325297
H	4.263491	0.677634	-0.824092
O	3.281889	-0.544983	2.842966
H	3.387332	0.102322	2.118481
H	3.469569	-1.405813	2.414918
O	-3.929944	1.818311	1.525387
H	-3.384174	1.769610	2.344366
H	-4.014550	0.903995	1.234401
O	-0.079223	2.059079	1.893528
H	-0.665733	2.109810	1.108779
H	0.174096	1.117148	1.977024
O	0.507967	-2.988643	1.068497
H	0.779786	-2.796030	0.143473
H	-0.406782	-3.280530	1.001130
O	1.132826	0.277131	-0.755005
H	0.271058	0.437914	-0.356623
H	1.200481	0.902238	-1.534942
O	1.343211	1.919317	-2.767420
H	0.669947	1.541178	-3.378915
H	0.935658	2.711503	-2.358893
O	-2.276222	1.761092	3.687548
H	-1.487630	2.008444	3.172182
H	-2.135263	0.806254	3.857636
O	3.318401	1.122782	0.618534
H	2.497628	0.753734	0.222016
H	3.081224	2.057084	0.772780
O	0.591059	-0.608256	2.464697
H	1.542086	-0.579391	2.723060
H	0.518501	-1.401308	1.890852
O	1.990781	3.548175	0.936323
H	1.264260	3.038386	1.363959
H	2.211856	4.251041	1.555299
O	-1.666290	-0.922696	3.972902
H	-2.244041	-1.322828	3.315544
H	-0.804180	-0.838242	3.512170
O	-0.534151	0.718400	-4.326497
H	-0.436656	-0.228233	-4.097125
H	-1.304470	0.993131	-3.795012

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	F2	1.400523
B1	F3	1.407743
B1	F4	1.412996
B1	O5	1.454187
O5	H6	0.963313
H7	O18	0.977891
H8	O16	0.978873
H9	O20	0.977264
O10	H11	0.974006
O10	H14	0.969034
O12	H13	0.974761
O12	H15	0.970946
O16	H17	0.987124
O18	H19	0.983156
O20	H21	0.963387
O22	H24	0.987769
O22	H23	0.962152
O25	H26	0.962776
O25	H27	0.983710
O28	H29	0.962924
O28	H30	0.980273
O31	H32	0.977241
O31	H33	0.979529
O34	H36	0.963226
O34	H35	0.985375
O37	H39	0.978967
O37	H38	0.981019
O40	H41	0.983186
O40	H42	0.962550
O43	H45	1.001817
O43	H44	0.962914
O46	H47	0.984987
O46	H48	0.980078
O49	H51	0.980059
O49	H50	0.973993
O52	H54	0.976199
O52	H53	0.983408
O55	H56	0.985919
O55	H57	0.981577
O58	H60	0.962302
O58	H59	0.985185
O61	H63	0.981142
O61	H62	0.962300
O64	H66	0.975369
O64	H65	0.978893

Solvation input


CPCM Dielectric	-0.17371908Eh
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	-1925.64897602	Eh
Nuclear Repulsion	3368.15866705	Eh
Electronic Energy	-5293.80764307	Eh
One Electron Energy	-9408.43517702	Eh
Two Electron Energy	4114.62753395	Eh
Potential Energy	-3839.20650762	Eh
Kinetic Energy	1913.55753160	Eh
Virial Ratio	2.00631883

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	27.58268	-27.05667	0.52601
y	15.79127	-15.90762	-0.11635
z	-1.78147	-0.56304	-2.34450
μ [Debye]			6.11455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.64897602	Eh
Dispersion correction	-0.03444824	Eh
Final Single Point Energy	-1925.44808126	Eh
CPCM Dielectric	-0.17371908	Eh
Nuclear Repulsion	3368.15866705	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/water CONF2_orca
B	-2.818220	-1.603063	-0.340842
F	-1.756761	-0.875279	0.211531
F	-2.653849	-2.964257	-0.021667
F	-4.027334	-1.159877	0.240746
O	-2.809880	-1.381746	-1.778094
H	-3.566701	-1.786410	-2.215574
H	-2.056380	2.015070	-0.962023
H	2.274379	-2.422710	-1.468445
H	3.861560	-2.727285	0.597232
O	0.318428	4.061765	-1.312018
H	0.956458	3.993634	-0.579246
O	-0.549279	-1.969137	-3.521035
H	0.173130	-2.139142	-2.889096
H	-0.495696	3.693036	-0.937469
H	-1.326627	-1.840621	-2.953602
O	1.304972	-2.289183	-1.444152
H	1.211830	-1.330829	-1.226609
O	-1.880403	2.533388	-0.151658
H	-2.663702	2.374024	0.420709
O	3.680868	-2.968050	1.526970
H	2.764140	-3.264141	1.518940
O	4.054888	-2.321986	-1.157502
H	4.643322	-2.875871	-1.679697
H	4.309429	-1.388443	-1.356030
O	-2.564398	1.226836	-2.490176
H	-3.428128	1.562174	-2.751851
H	-2.711281	0.285379	-2.245749
O	4.635628	0.275428	-1.637669
H	4.010002	0.526503	-2.325252
H	4.263990	0.676549	-0.824064
O	3.282035	-0.545343	2.842889
H	3.386488	0.103002	2.119148
H	3.470337	-1.405448	2.413705
O	-3.929994	1.817357	1.524674
H	-3.385101	1.770788	2.344387
H	-4.013767	0.902379	1.235600
O	-0.079286	2.058861	1.893438
H	-0.665605	2.109475	1.108547
H	0.174455	1.117033	1.976808
O	0.508151	-2.988847	1.068426
H	0.779875	-2.795901	0.143432
H	-0.406794	-3.280140	1.001128
O	1.132617	0.277070	-0.755214
H	0.270847	0.438408	-0.357060
H	1.200738	0.901676	-1.535533
O	1.342882	1.919728	-2.767355
H	0.669827	1.541543	-3.379060
H	0.935033	2.711734	-2.358797
O	-2.276307	1.760971	3.686939
H	-1.486896	2.008090	3.172743
H	-2.136095	0.806009	3.856840
O	3.318428	1.122449	0.618217
H	2.497572	0.753590	0.221690
H	3.081506	2.056824	0.772351
O	0.591155	-0.608341	2.464637
H	1.542216	-0.579141	2.722862
H	0.518728	-1.401461	1.890856
O	1.991048	3.547709	0.936347
H	1.263008	3.039643	1.363430
H	2.212170	4.251059	1.554766
O	-1.666254	-0.922367	3.972902
H	-2.243980	-1.323396	3.316052
H	-0.804029	-0.838874	3.512221
O	-0.534094	0.718870	-4.327036
H	-0.437046	-0.227809	-4.097733
H	-1.303993	0.994051	-3.795173

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	F2	1.400529
B1	F3	1.407743
B1	F4	1.413016
B1	O5	1.454216
O5	H6	0.963286
H7	O18	0.977913
H8	O16	0.978861
H9	O20	0.977256
O10	H11	0.974001
O10	H14	0.969044
O12	H13	0.974743
O12	H15	0.970962
O16	H17	0.987139
O18	H19	0.983137
O20	H21	0.963392
O22	H24	0.987779
O22	H23	0.962149
O25	H26	0.962785
O25	H27	0.983697
O28	H29	0.962921
O28	H30	0.980289
O31	H32	0.977273
O31	H33	0.979509
O34	H36	0.963206
O34	H35	0.985397
O37	H39	0.978966
O37	H38	0.981013
O40	H41	0.983197
O40	H42	0.962551
O43	H45	1.001834
O43	H44	0.962914
O46	H47	0.984992
O46	H48	0.980068
O49	H51	0.980040
O49	H50	0.973979
O52	H54	0.976190
O52	H53	0.983410
O55	H56	0.985926
O55	H57	0.981585
O58	H60	0.962309
O58	H59	0.985177
O61	H63	0.981137
O61	H62	0.962312
O64	H66	0.975370
O64	H65	0.978877

Solvation input


CPCM Dielectric	-0.17368921Eh
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	-1925.64902831	Eh
Nuclear Repulsion	3368.20078187	Eh
Electronic Energy	-5293.84981018	Eh
One Electron Energy	-9408.51924491	Eh
Two Electron Energy	4114.66943474	Eh
Potential Energy	-3839.20701535	Eh
Kinetic Energy	1913.55798704	Eh
Virial Ratio	2.00631862

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	27.57802	-27.05604	0.52198
y	15.79766	-15.90474	-0.10708
z	-1.78349	-0.55818	-2.34167
μ [Debye]			6.10420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.64902831	Eh
Dispersion correction	-0.03444943	Eh
Final Single Point Energy	-1925.44812315	Eh
CPCM Dielectric	-0.17368921	Eh
Nuclear Repulsion	3368.20078187	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/water CONF2_orca
B	-2.817825	-1.602635	-0.340137
F	-1.756502	-0.874812	0.212449
F	-2.653542	-2.963818	-0.020922
F	-4.027029	-1.159436	0.241318
O	-2.809141	-1.381393	-1.777429
H	-3.565755	-1.786311	-2.214998
H	-2.056531	2.015072	-0.962178
H	2.274337	-2.423016	-1.468324
H	3.861584	-2.727916	0.598048
O	0.317543	4.062060	-1.311770
H	0.955706	3.993932	-0.579098
O	-0.548407	-1.968248	-3.521555
H	0.173805	-2.138672	-2.889532
H	-0.496481	3.693204	-0.937114
H	-1.325805	-1.839771	-2.954147
O	1.304978	-2.289147	-1.443991
H	1.212142	-1.330682	-1.226831
O	-1.880776	2.533120	-0.151551
H	-2.664394	2.373888	0.420398
O	3.680376	-2.967561	1.527976
H	2.764021	-3.264788	1.519562
O	4.054730	-2.323095	-1.156726
H	4.643190	-2.876830	-1.679039
H	4.309324	-1.389493	-1.354905
O	-2.564100	1.226990	-2.490253
H	-3.427865	1.562257	-2.751945
H	-2.711028	0.285754	-2.245045
O	4.635627	0.274068	-1.637926
H	4.010171	0.525163	-2.325714
H	4.264066	0.675543	-0.824467
O	3.282057	-0.544496	2.842648
H	3.386931	0.103151	2.118335
H	3.469881	-1.405095	2.414251
O	-3.930085	1.816860	1.524928
H	-3.384778	1.768694	2.344280
H	-4.015066	0.902318	1.234731
O	-0.079261	2.058709	1.893224
H	-0.665180	2.109559	1.108064
H	0.174255	1.116822	1.976567
O	0.508344	-2.988818	1.068461
H	0.779992	-2.795661	0.143471
H	-0.406636	-3.280043	1.001194
O	1.132307	0.277183	-0.755631
H	0.270590	0.438232	-0.357242
H	1.200215	0.902059	-1.535753
O	1.342409	1.920390	-2.767300
H	0.669459	1.542158	-3.379090
H	0.934504	2.712487	-2.358930
O	-2.276146	1.760507	3.686791
H	-1.486729	2.007697	3.172640
H	-2.135628	0.805708	3.857202
O	3.318408	1.122514	0.617351
H	2.497577	0.753329	0.221070
H	3.081143	2.056741	0.771726
O	0.591169	-0.608208	2.464539
H	1.542254	-0.578851	2.722643
H	0.518694	-1.401479	1.890954
O	1.990745	3.548019	0.935849
H	1.263428	3.039105	1.363143
H	2.211861	4.251054	1.554631
O	-1.666106	-0.922726	3.973059
H	-2.243834	-1.323331	3.315908
H	-0.803822	-0.839081	3.512532
O	-0.534131	0.719758	-4.327736
H	-0.437251	-0.226902	-4.098392
H	-1.303736	0.995210	-3.795601

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	F2	1.400530
B1	F3	1.407731
B1	F4	1.413043
B1	O5	1.454246
O5	H6	0.963270
H7	O18	0.977947
H8	O16	0.978862
H9	O20	0.977257
O10	H11	0.974013
O10	H14	0.969050
O12	H13	0.974724
O12	H15	0.970982
O16	H17	0.987133
O18	H19	0.983126
O20	H21	0.963390
O22	H24	0.987778
O22	H23	0.962143
O25	H26	0.962796
O25	H27	0.983687
O28	H29	0.962962
O28	H30	0.980283
O31	H32	0.977279
O31	H33	0.979506
O34	H36	0.963236
O34	H35	0.985402
O37	H39	0.978962
O37	H38	0.981001
O40	H41	0.983213
O40	H42	0.962562
O43	H45	1.001834
O43	H44	0.962916
O46	H47	0.984991
O46	H48	0.980087
O49	H51	0.980013
O49	H50	0.973978
O52	H54	0.976169
O52	H53	0.983412
O55	H56	0.985922
O55	H57	0.981596
O58	H60	0.962311
O58	H59	0.985172
O61	H63	0.981130
O61	H62	0.962342
O64	H66	0.975363
O64	H65	0.978851

Solvation input


CPCM Dielectric	-0.17368611Eh
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	-1925.64901685	Eh
Nuclear Repulsion	3368.27468673	Eh
Electronic Energy	-5293.92370357	Eh
One Electron Energy	-9408.67047409	Eh
Two Electron Energy	4114.74677052	Eh
Potential Energy	-3839.20659495	Eh
Kinetic Energy	1913.55757810	Eh
Virial Ratio	2.00631883

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	27.57557	-27.05238	0.52319
y	15.78994	-15.90227	-0.11232
z	-1.79138	-0.55233	-2.34370
μ [Debye]			6.11052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.64901685	Eh
Dispersion correction	-0.03445075	Eh
Final Single Point Energy	-1925.44810089	Eh
CPCM Dielectric	-0.17368611	Eh
Nuclear Repulsion	3368.27468673	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/water CONF2_orca
B	-2.817039	-1.601579	-0.337880
F	-1.756308	-0.874461	0.216783
F	-2.653995	-2.962954	-0.018971
F	-4.027000	-1.157967	0.241856
O	-2.806059	-1.379928	-1.775133
H	-3.561869	-1.785191	-2.213783
H	-2.057675	2.014982	-0.962165
H	2.274244	-2.424014	-1.466978
H	3.861202	-2.729369	0.600479
O	0.314999	4.063331	-1.310937
H	0.953905	3.994674	-0.578922
O	-0.546101	-1.965515	-3.523213
H	0.176326	-2.136429	-2.891581
H	-0.498449	3.693445	-0.935998
H	-1.323127	-1.837676	-2.955182
O	1.304980	-2.289107	-1.443939
H	1.212724	-1.330416	-1.227522
O	-1.882000	2.532970	-0.151421
H	-2.665105	2.372800	0.420976
O	3.679513	-2.967871	1.530622
H	2.762762	-3.263899	1.522288
O	4.054398	-2.325913	-1.154228
H	4.642542	-2.880343	-1.676156
H	4.309121	-1.392567	-1.353449
O	-2.563423	1.228051	-2.490117
H	-3.427703	1.562406	-2.751326
H	-2.709023	0.286457	-2.245510
O	4.635863	0.270433	-1.638390
H	4.010823	0.520221	-2.327107
H	4.263691	0.673126	-0.825843
O	3.282266	-0.543055	2.841994
H	3.386968	0.103901	2.117025
H	3.470033	-1.404106	2.414467
O	-3.930994	1.814239	1.524901
H	-3.385566	1.767243	2.344314
H	-4.014561	0.899516	1.234774
O	-0.079031	2.058371	1.892315
H	-0.665538	2.108981	1.107603
H	0.174466	1.116482	1.975861
O	0.508781	-2.988397	1.068363
H	0.780059	-2.795351	0.143193
H	-0.406112	-3.280030	1.001530
O	1.131357	0.277448	-0.757065
H	0.269770	0.437627	-0.358043
H	1.198691	0.903213	-1.536531
O	1.341024	1.922501	-2.767172
H	0.668483	1.544624	-3.379608
H	0.932695	2.714233	-2.358441
O	-2.275846	1.759250	3.686305
H	-1.486995	2.006568	3.171334
H	-2.134995	0.804554	3.856826
O	3.318038	1.122160	0.615335
H	2.496997	0.753204	0.219314
H	3.081223	2.056499	0.769539
O	0.591421	-0.607900	2.464292
H	1.542508	-0.578370	2.722329
H	0.518941	-1.401152	1.890655
O	1.990362	3.548279	0.934488
H	1.263585	3.038807	1.361989
H	2.211537	4.251066	1.553536
O	-1.665452	-0.923700	3.973685
H	-2.243405	-1.323916	3.316449
H	-0.803389	-0.839471	3.512912
O	-0.534452	0.722685	-4.329473
H	-0.436373	-0.223837	-4.100178
H	-1.304469	0.997104	-3.797431

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	F2	1.400536
B1	F3	1.407703
B1	F4	1.413114
B1	O5	1.454285
O5	H6	0.963276
H7	O18	0.977997
H8	O16	0.978879
H9	O20	0.977272
O10	H11	0.974043
O10	H14	0.969068
O12	H13	0.974716
O12	H15	0.970964
O16	H17	0.987135
O18	H19	0.983131
O20	H21	0.963397
O22	H24	0.987779
O22	H23	0.962141
O25	H26	0.962810
O25	H27	0.983682
O28	H29	0.963016
O28	H30	0.980258
O31	H32	0.977289
O31	H33	0.979512
O34	H36	0.963263
O34	H35	0.985463
O37	H39	0.978977
O37	H38	0.980982
O40	H41	0.983259
O40	H42	0.962572
O43	H45	1.001840
O43	H44	0.962916
O46	H47	0.984977
O46	H48	0.980119
O49	H51	0.979980
O49	H50	0.973985
O52	H54	0.976140
O52	H53	0.983397
O55	H56	0.985912
O55	H57	0.981612
O58	H60	0.962314
O58	H59	0.985152
O61	H63	0.981101
O61	H62	0.962373
O64	H66	0.975346
O64	H65	0.978826

Solvation input


CPCM Dielectric	-0.17373514Eh
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	-1925.64905256	Eh
Nuclear Repulsion	3368.40638762	Eh
Electronic Energy	-5294.05544019	Eh
One Electron Energy	-9408.92943672	Eh
Two Electron Energy	4114.87399654	Eh
Potential Energy	-3839.20624868	Eh
Kinetic Energy	1913.55719612	Eh
Virial Ratio	2.00631905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	27.57627	-27.04824	0.52802
y	15.77458	-15.89677	-0.12220
z	-1.81574	-0.53396	-2.34971
μ [Debye]			6.12930

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.64905256	Eh
Dispersion correction	-0.03445478	Eh
Final Single Point Energy	-1925.44811107	Eh
CPCM Dielectric	-0.17373514	Eh
Nuclear Repulsion	3368.40638762	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/water CONF2_orca
B	-2.817039	-1.601579	-0.337880
F	-1.756308	-0.874461	0.216783
F	-2.653995	-2.962954	-0.018971
F	-4.027000	-1.157967	0.241856
O	-2.806059	-1.379928	-1.775133
H	-3.561869	-1.785191	-2.213783
H	-2.057675	2.014982	-0.962165
H	2.274244	-2.424014	-1.466978
H	3.861202	-2.729369	0.600479
O	0.314999	4.063331	-1.310937
H	0.953905	3.994674	-0.578922
O	-0.546101	-1.965515	-3.523213
H	0.176326	-2.136429	-2.891581
H	-0.498449	3.693445	-0.935998
H	-1.323127	-1.837676	-2.955182
O	1.304980	-2.289107	-1.443939
H	1.212724	-1.330416	-1.227522
O	-1.882000	2.532970	-0.151421
H	-2.665105	2.372800	0.420976
O	3.679513	-2.967871	1.530622
H	2.762762	-3.263899	1.522288
O	4.054398	-2.325913	-1.154228
H	4.642542	-2.880343	-1.676156
H	4.309121	-1.392567	-1.353449
O	-2.563423	1.228051	-2.490117
H	-3.427703	1.562406	-2.751326
H	-2.709023	0.286457	-2.245510
O	4.635863	0.270433	-1.638390
H	4.010823	0.520221	-2.327107
H	4.263691	0.673126	-0.825843
O	3.282266	-0.543055	2.841994
H	3.386968	0.103901	2.117025
H	3.470033	-1.404106	2.414467
O	-3.930994	1.814239	1.524901
H	-3.385566	1.767243	2.344314
H	-4.014561	0.899516	1.234774
O	-0.079031	2.058371	1.892315
H	-0.665538	2.108981	1.107603
H	0.174466	1.116482	1.975861
O	0.508781	-2.988397	1.068363
H	0.780059	-2.795351	0.143193
H	-0.406112	-3.280030	1.001530
O	1.131357	0.277448	-0.757065
H	0.269770	0.437627	-0.358043
H	1.198691	0.903213	-1.536531
O	1.341024	1.922501	-2.767172
H	0.668483	1.544624	-3.379608
H	0.932695	2.714233	-2.358441
O	-2.275846	1.759250	3.686305
H	-1.486995	2.006568	3.171334
H	-2.134995	0.804554	3.856826
O	3.318038	1.122160	0.615335
H	2.496997	0.753204	0.219314
H	3.081223	2.056499	0.769539
O	0.591421	-0.607900	2.464292
H	1.542508	-0.578370	2.722329
H	0.518941	-1.401152	1.890655
O	1.990362	3.548279	0.934488
H	1.263585	3.038807	1.361989
H	2.211537	4.251066	1.553536
O	-1.665452	-0.923700	3.973685
H	-2.243405	-1.323916	3.316449
H	-0.803389	-0.839471	3.512912
O	-0.534452	0.722685	-4.329473
H	-0.436373	-0.223837	-4.100178
H	-1.304469	0.997104	-3.797431

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	F2	1.400536
B1	F3	1.407703
B1	F4	1.413114
B1	O5	1.454285
O5	H6	0.963276
H7	O18	0.977997
H8	O16	0.978879
H9	O20	0.977272
O10	H11	0.974043
O10	H14	0.969068
O12	H13	0.974716
O12	H15	0.970964
O16	H17	0.987135
O18	H19	0.983131
O20	H21	0.963397
O22	H24	0.987779
O22	H23	0.962141
O25	H26	0.962810
O25	H27	0.983682
O28	H29	0.963016
O28	H30	0.980258
O31	H32	0.977289
O31	H33	0.979512
O34	H36	0.963263
O34	H35	0.985463
O37	H39	0.978977
O37	H38	0.980982
O40	H41	0.983259
O40	H42	0.962572
O43	H45	1.001840
O43	H44	0.962916
O46	H47	0.984977
O46	H48	0.980119
O49	H51	0.979980
O49	H50	0.973985
O52	H54	0.976140
O52	H53	0.983397
O55	H56	0.985912
O55	H57	0.981612
O58	H60	0.962314
O58	H59	0.985152
O61	H63	0.981101
O61	H62	0.962373
O64	H66	0.975346
O64	H65	0.978826

Solvation input


CPCM Dielectric	-0.17373544Eh
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	-1925.64905767	Eh
Nuclear Repulsion	3368.40638762	Eh
Electronic Energy	-5294.05544529	Eh
One Electron Energy	-9408.92965059	Eh
Two Electron Energy	4114.87420529	Eh
Potential Energy	-3839.20618601	Eh
Kinetic Energy	1913.55712834	Eh
Virial Ratio	2.00631908

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	27.57627	-27.04814	0.52813
y	15.77458	-15.89718	-0.12260
z	-1.81574	-0.53445	-2.35020
μ [Debye]			6.13062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.64905767	Eh
Dispersion correction	-0.03445478	Eh
Final Single Point Energy	-1925.44811618	Eh
CPCM Dielectric	-0.17373544	Eh
Nuclear Repulsion	3368.40638762	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/acidity/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495673
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 )
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