/15H2O/15-agua-BF3/gas CONF90

Title:	/15H2O/15-agua-BF3/gas CONF90_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496675
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30BF3O15
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 )

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF90_orca
B	-0.131107	-1.747334	-1.313779
F	0.385465	-0.763779	-2.207376
F	-1.330699	-2.236313	-1.788871
F	0.821885	-2.806127	-1.280824
O	-0.315178	-1.181567	0.013899
H	0.177679	3.871896	-3.957947
H	-1.438090	2.081678	1.349060
O	0.091912	4.890284	-0.875291
H	-0.083604	4.662838	-1.817736
O	-2.812798	-0.297091	0.644351
H	-3.262240	-0.101493	-0.224214
H	-0.501312	5.614252	-0.667543
H	-2.484168	0.749969	1.349468
O	-0.539901	3.998248	-3.335221
H	-0.861868	3.103083	-3.111848
O	-2.049731	1.571912	1.964085
H	-1.488804	1.114020	2.680647
O	2.105949	0.224858	3.183910
H	2.795937	0.595427	3.736739
H	2.271116	-0.762466	3.117611
O	3.288081	-0.183499	-1.122551
H	2.703816	-0.350959	-1.868350
H	3.423729	-1.057159	-0.720394
O	-3.627191	0.152216	-1.817638
H	-3.444498	-0.695951	-2.232420
H	-2.891268	0.729640	-2.100356
O	2.333814	-2.335932	2.859488
H	2.667889	-2.514760	1.963104
H	1.395015	-2.588413	2.831996
O	-0.663891	0.212798	3.636946
H	-0.760791	-0.719578	3.380295
H	0.298729	0.361558	3.627366
O	-0.443358	-2.397161	2.414861
H	-1.114147	-3.082179	2.446054
H	-0.412787	-2.078775	1.483439
O	3.039307	-2.734242	0.138075
H	3.576116	-3.495485	-0.092295
H	2.189642	-2.845449	-0.335288
O	-1.257035	1.554681	-2.251852
H	-1.037200	1.859757	-1.343040
H	-0.664308	0.804709	-2.407411
O	-0.450557	2.536484	0.179754
H	-0.231208	3.468355	-0.086519
H	0.390533	2.040713	0.320007
O	1.494738	0.797999	0.610560
H	1.824834	0.695112	1.527486
H	0.331563	-0.473060	0.229965
H	2.230100	0.563736	-0.005004
H	-1.959220	-0.713401	0.388218

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	F2	1.425743
B1	F4	1.424894
B1	O5	1.454889
B1	F3	1.379795
O5	H47	0.983331
H6	O14	0.958475
H7	O16	1.006092
O8	H9	0.985261
O8	H12	0.958751
O10	H49	0.983623
O10	H11	0.997327
O10	H13	1.304424
H13	O16	1.114486
O14	H15	0.977179
O16	H17	1.018708
O18	H19	0.958658
O18	H20	1.003237
O21	H22	0.962094
O21	H23	0.971294
O24	H26	0.977206
O24	H25	0.961669
O27	H28	0.973185
O27	H29	0.972546
O30	H31	0.971897
O30	H32	0.974094
O33	H35	0.984810
O33	H34	0.959260
O36	H38	0.978964
O36	H37	0.959544
O39	H40	0.983533
O39	H41	0.968495
O42	H43	0.993679
O42	H44	0.986353
O45	H46	0.979950
O45	H48	0.987196

Total SCF energy

	Value	Units
Total Energy	-1468.30082784	Eh
Nuclear Repulsion	2121.24225621	Eh
Electronic Energy	-3589.54308404	Eh
One Electron Energy	-6263.00456343	Eh
Two Electron Energy	2673.46147938	Eh
Potential Energy	-2927.57170946	Eh
Kinetic Energy	1459.27088162	Eh
Virial Ratio	2.00618798

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.41079	-1.77334	1.63745
y	17.65341	-17.65143	0.00198
z	15.22068	-14.84934	0.37134
μ [Debye]			4.26775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30082784	Eh
Dispersion correction	-0.02421974	Eh
Final Single Point Energy	-1468.14362099	Eh
Nuclear Repulsion	2121.24225621	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF90_orca
B	-0.130940	-1.748471	-1.312891
F	0.385338	-0.765769	-2.207988
F	-1.330436	-2.238096	-1.787215
F	0.821699	-2.807174	-1.278683
O	-0.314997	-1.180909	0.013933
H	0.177322	3.873048	-3.957482
H	-1.435562	2.080344	1.350739
O	0.091409	4.890800	-0.875002
H	-0.083771	4.663767	-1.817274
O	-2.814000	-0.295750	0.643621
H	-3.262741	-0.099033	-0.224767
H	-0.501413	5.614937	-0.666952
H	-2.484924	0.750867	1.351163
O	-0.540200	3.999216	-3.334802
H	-0.862125	3.103657	-3.111360
O	-2.050063	1.572950	1.964765
H	-1.492531	1.114171	2.683498
O	2.106161	0.223253	3.184146
H	2.796646	0.593769	3.737077
H	2.275605	-0.763271	3.110499
O	3.288675	-0.182033	-1.124292
H	2.702081	-0.351291	-1.868000
H	3.425083	-1.054324	-0.719197
O	-3.627950	0.150479	-1.819025
H	-3.442809	-0.697440	-2.233166
H	-2.891973	0.728578	-2.099179
O	2.332859	-2.337715	2.860989
H	2.667075	-2.516613	1.965153
H	1.394248	-2.589474	2.833152
O	-0.663226	0.212156	3.636218
H	-0.760365	-0.719388	3.376781
H	0.299151	0.361673	3.624303
O	-0.443366	-2.398405	2.413758
H	-1.115909	-3.081807	2.445347
H	-0.416921	-2.076175	1.483566
O	3.040014	-2.733369	0.139982
H	3.577497	-3.494342	-0.089796
H	2.190944	-2.845749	-0.334274
O	-1.256787	1.554081	-2.251312
H	-1.036649	1.859170	-1.342722
H	-0.664341	0.803750	-2.407145
O	-0.450516	2.537315	0.179077
H	-0.231121	3.468981	-0.087177
H	0.390690	2.041328	0.317974
O	1.495741	0.798591	0.609971
H	1.826422	0.694347	1.526704
H	0.331743	-0.472282	0.229645
H	2.230552	0.564934	-0.006730
H	-1.960455	-0.713220	0.388031

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	F2	1.425989
B1	F4	1.424620
B1	O5	1.454808
B1	F3	1.379676
O5	H47	0.983339
H6	O14	0.958377
H7	O16	1.006026
O8	H9	0.984941
O8	H12	0.958696
O10	H49	0.983944
O10	H11	0.997078
O10	H13	1.305494
H13	O16	1.114196
O14	H15	0.977542
O16	H17	1.018772
O18	H19	0.959054
O18	H20	1.003676
O21	H22	0.962207
O21	H23	0.971391
O24	H26	0.976907
O24	H25	0.961643
O27	H28	0.972742
O27	H29	0.972187
O30	H31	0.971863
O30	H32	0.973995
O33	H35	0.984778
O33	H34	0.959349
O36	H38	0.979014
O36	H37	0.959565
O39	H40	0.983400
O39	H41	0.968645
O42	H43	0.993492
O42	H44	0.986369
O45	H46	0.980110
O45	H48	0.987351

Total SCF energy

	Value	Units
Total Energy	-1468.30079285	Eh
Nuclear Repulsion	2121.04549019	Eh
Electronic Energy	-3589.34628305	Eh
One Electron Energy	-6262.60023816	Eh
Two Electron Energy	2673.25395511	Eh
Potential Energy	-2927.57000979	Eh
Kinetic Energy	1459.26921694	Eh
Virial Ratio	2.00618911

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.41135	-1.77354	1.63780
y	17.67017	-17.66224	0.00793
z	15.21115	-14.83977	0.37138
μ [Debye]			4.26870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30079285	Eh
Dispersion correction	-0.02421647	Eh
Final Single Point Energy	-1468.14362199	Eh
Nuclear Repulsion	2121.04549019	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF90_orca
B	-0.130954	-1.749538	-1.311981
F	0.385377	-0.767499	-2.208140
F	-1.330352	-2.239565	-1.785927
F	0.821502	-2.808067	-1.276539
O	-0.315234	-1.180425	0.014099
H	0.176785	3.873950	-3.957169
H	-1.436965	2.082069	1.350264
O	0.091150	4.891370	-0.874730
H	-0.084274	4.664642	-1.816852
O	-2.814850	-0.295073	0.643794
H	-3.264458	-0.099484	-0.224248
H	-0.501393	5.615535	-0.666108
H	-2.485008	0.752459	1.351257
O	-0.540653	3.999776	-3.334389
H	-0.862330	3.103941	-3.111055
O	-2.050017	1.573862	1.964935
H	-1.490884	1.114691	2.682162
O	2.108167	0.222121	3.181476
H	2.797640	0.591791	3.736516
H	2.270878	-0.766337	3.115721
O	3.288666	-0.180958	-1.126085
H	2.700980	-0.351522	-1.868704
H	3.426460	-1.052489	-0.719854
O	-3.628130	0.149558	-1.819464
H	-3.442355	-0.698542	-2.232974
H	-2.892363	0.727615	-2.099593
O	2.332306	-2.338909	2.861410
H	2.666534	-2.516668	1.965620
H	1.393804	-2.590549	2.833319
O	-0.662147	0.211892	3.634887
H	-0.760075	-0.719819	3.376455
H	0.300391	0.360501	3.623263
O	-0.444862	-2.397815	2.413232
H	-1.117504	-3.081249	2.443345
H	-0.415357	-2.076548	1.482818
O	3.041171	-2.732245	0.141172
H	3.578579	-3.493466	-0.088011
H	2.192007	-2.845425	-0.332762
O	-1.256433	1.553585	-2.250743
H	-1.036253	1.858966	-1.342325
H	-0.664094	0.803107	-2.406617
O	-0.450250	2.538008	0.178922
H	-0.230944	3.469577	-0.087574
H	0.391039	2.042429	0.318372
O	1.496457	0.798870	0.608640
H	1.827832	0.694596	1.525130
H	0.331688	-0.471921	0.229574
H	2.231010	0.566017	-0.008738
H	-1.961440	-0.712738	0.387863

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	F2	1.426219
B1	F4	1.424399
B1	O5	1.454764
B1	F3	1.379604
O5	H47	0.983319
H6	O14	0.958334
H7	O16	1.005946
O8	H9	0.984771
O8	H12	0.958669
O10	H49	0.983999
O10	H11	0.996945
O10	H13	1.306378
H13	O16	1.113787
O14	H15	0.977688
O16	H17	1.018765
O18	H19	0.959218
O18	H20	1.003916
O21	H22	0.962263
O21	H23	0.971379
O24	H26	0.976717
O24	H25	0.961653
O27	H28	0.972495
O27	H29	0.972059
O30	H31	0.971835
O30	H32	0.974012
O33	H35	0.984760
O33	H34	0.959394
O36	H38	0.979031
O36	H37	0.959578
O39	H40	0.983341
O39	H41	0.968700
O42	H43	0.993447
O42	H44	0.986312
O45	H46	0.980121
O45	H48	0.987393

Total SCF energy

	Value	Units
Total Energy	-1468.30077878	Eh
Nuclear Repulsion	2120.98961760	Eh
Electronic Energy	-3589.29039638	Eh
One Electron Energy	-6262.49446261	Eh
Two Electron Energy	2673.20406623	Eh
Potential Energy	-2927.56951181	Eh
Kinetic Energy	1459.26873303	Eh
Virial Ratio	2.00618943

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.40839	-1.77306	1.63533
y	17.67981	-17.67161	0.00820
z	15.20838	-14.83014	0.37824
μ [Debye]			4.26646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30077878	Eh
Dispersion correction	-0.02421426	Eh
Final Single Point Energy	-1468.14363278	Eh
Nuclear Repulsion	2120.9896176	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF90_orca
B	-0.130814	-1.750326	-1.311093
F	0.386004	-0.769253	-2.208293
F	-1.330192	-2.240681	-1.784846
F	0.821593	-2.808714	-1.273843
O	-0.315517	-1.179477	0.014180
H	0.175868	3.874703	-3.956867
H	-1.439221	2.084831	1.349168
O	0.091092	4.892177	-0.874258
H	-0.085112	4.665461	-1.816379
O	-2.815280	-0.294648	0.644692
H	-3.266097	-0.101396	-0.223248
H	-0.501309	5.616294	-0.664989
H	-2.484620	0.754750	1.350298
O	-0.541566	3.999741	-3.333817
H	-0.862263	3.103762	-3.110767
O	-2.049624	1.574652	1.964774
H	-1.487128	1.115142	2.679118
O	2.108093	0.220305	3.180811
H	2.797355	0.590012	3.735622
H	2.272741	-0.767693	3.113119
O	3.287478	-0.180157	-1.128113
H	2.699905	-0.351850	-1.870469
H	3.427384	-1.051474	-0.722561
O	-3.628077	0.148860	-1.819735
H	-3.442381	-0.699816	-2.232161
H	-2.892580	0.726656	-2.101358
O	2.330584	-2.340160	2.862843
H	2.666065	-2.518812	1.967357
H	1.392006	-2.592018	2.833986
O	-0.661980	0.211423	3.633423
H	-0.760204	-0.720809	3.376779
H	0.300748	0.359283	3.623176
O	-0.446995	-2.396717	2.412561
H	-1.119612	-3.080176	2.441175
H	-0.413336	-2.077340	1.481527
O	3.042636	-2.730919	0.143222
H	3.579808	-3.492231	-0.086233
H	2.193269	-2.843912	-0.330227
O	-1.255804	1.553031	-2.250396
H	-1.036032	1.858925	-1.341969
H	-0.663358	0.802714	-2.405897
O	-0.449925	2.538483	0.179417
H	-0.231127	3.470282	-0.087375
H	0.391551	2.043650	0.319748
O	1.497056	0.799458	0.608249
H	1.828288	0.694651	1.524653
H	0.331887	-0.471346	0.229369
H	2.231594	0.566316	-0.008948
H	-1.962027	-0.711545	0.388256

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	F2	1.426385
B1	F4	1.424307
B1	O5	1.454762
B1	F3	1.379637
O5	H47	0.983305
H6	O14	0.958404
H7	O16	1.005905
O8	H9	0.984906
O8	H12	0.958686
O10	H49	0.983668
O10	H11	0.996946
O10	H13	1.307078
H13	O16	1.113122
O14	H15	0.977433
O16	H17	1.018744
O18	H19	0.958948
O18	H20	1.003908
O21	H22	0.962192
O21	H23	0.971205
O24	H26	0.976788
O24	H25	0.961680
O27	H28	0.972810
O27	H29	0.972211
O30	H31	0.971890
O30	H32	0.974070
O33	H35	0.984865
O33	H34	0.959348
O36	H38	0.978951
O36	H37	0.959583
O39	H40	0.983418
O39	H41	0.968581
O42	H43	0.993630
O42	H44	0.986222
O45	H46	0.980049
O45	H48	0.987337

Total SCF energy

	Value	Units
Total Energy	-1468.30076699	Eh
Nuclear Repulsion	2121.00744624	Eh
Electronic Energy	-3589.30821323	Eh
One Electron Energy	-6262.53786360	Eh
Two Electron Energy	2673.22965038	Eh
Potential Energy	-2927.57038573	Eh
Kinetic Energy	1459.26961875	Eh
Virial Ratio	2.00618881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.41165	-1.77064	1.64101
y	17.68800	-17.67871	0.00929
z	15.19329	-14.81986	0.37342
μ [Debye]			4.27781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30076699	Eh
Dispersion correction	-0.02421383	Eh
Final Single Point Energy	-1468.14363592	Eh
Nuclear Repulsion	2121.00744624	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF90_orca
B	-0.130814	-1.750326	-1.311093
F	0.386004	-0.769253	-2.208293
F	-1.330192	-2.240681	-1.784846
F	0.821593	-2.808714	-1.273843
O	-0.315517	-1.179477	0.014180
H	0.175868	3.874703	-3.956867
H	-1.439221	2.084831	1.349168
O	0.091092	4.892177	-0.874258
H	-0.085112	4.665461	-1.816379
O	-2.815280	-0.294648	0.644692
H	-3.266097	-0.101396	-0.223248
H	-0.501309	5.616294	-0.664989
H	-2.484620	0.754750	1.350298
O	-0.541566	3.999741	-3.333817
H	-0.862263	3.103762	-3.110767
O	-2.049624	1.574652	1.964774
H	-1.487128	1.115142	2.679118
O	2.108093	0.220305	3.180811
H	2.797355	0.590012	3.735622
H	2.272741	-0.767693	3.113119
O	3.287478	-0.180157	-1.128113
H	2.699905	-0.351850	-1.870469
H	3.427384	-1.051474	-0.722561
O	-3.628077	0.148860	-1.819735
H	-3.442381	-0.699816	-2.232161
H	-2.892580	0.726656	-2.101358
O	2.330584	-2.340160	2.862843
H	2.666065	-2.518812	1.967357
H	1.392006	-2.592018	2.833986
O	-0.661980	0.211423	3.633423
H	-0.760204	-0.720809	3.376779
H	0.300748	0.359283	3.623176
O	-0.446995	-2.396717	2.412561
H	-1.119612	-3.080176	2.441175
H	-0.413336	-2.077340	1.481527
O	3.042636	-2.730919	0.143222
H	3.579808	-3.492231	-0.086233
H	2.193269	-2.843912	-0.330227
O	-1.255804	1.553031	-2.250396
H	-1.036032	1.858925	-1.341969
H	-0.663358	0.802714	-2.405897
O	-0.449925	2.538483	0.179417
H	-0.231127	3.470282	-0.087375
H	0.391551	2.043650	0.319748
O	1.497056	0.799458	0.608249
H	1.828288	0.694651	1.524653
H	0.331887	-0.471346	0.229369
H	2.231594	0.566316	-0.008948
H	-1.962027	-0.711545	0.388256

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	F2	1.426385
B1	F4	1.424307
B1	O5	1.454762
B1	F3	1.379637
O5	H47	0.983305
H6	O14	0.958404
H7	O16	1.005905
O8	H9	0.984906
O8	H12	0.958686
O10	H49	0.983668
O10	H11	0.996946
O10	H13	1.307078
H13	O16	1.113122
O14	H15	0.977433
O16	H17	1.018744
O18	H19	0.958948
O18	H20	1.003908
O21	H22	0.962192
O21	H23	0.971205
O24	H26	0.976788
O24	H25	0.961680
O27	H28	0.972810
O27	H29	0.972211
O30	H31	0.971890
O30	H32	0.974070
O33	H35	0.984865
O33	H34	0.959348
O36	H38	0.978951
O36	H37	0.959583
O39	H40	0.983418
O39	H41	0.968581
O42	H43	0.993630
O42	H44	0.986222
O45	H46	0.980049
O45	H48	0.987337

Total SCF energy

	Value	Units
Total Energy	-1468.30076704	Eh
Nuclear Repulsion	2121.00744624	Eh
Electronic Energy	-3589.30821327	Eh
One Electron Energy	-6262.53770744	Eh
Two Electron Energy	2673.22949417	Eh
Potential Energy	-2927.57039816	Eh
Kinetic Energy	1459.26963112	Eh
Virial Ratio	2.00618881

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.41165	-1.77069	1.64096
y	17.68800	-17.67872	0.00928
z	15.19329	-14.81981	0.37348
μ [Debye]			4.27773

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30076704	Eh
Dispersion correction	-0.02421383	Eh
Final Single Point Energy	-1468.14363597	Eh
Nuclear Repulsion	2121.00744624	Eh

Report data

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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