/15H2O/15-agua-BF3/gas CONF46

Title:	/15H2O/15-agua-BF3/gas CONF46_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496673
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 CONF46_orca
B	-1.511040	-0.481910	-1.478409
F	-2.299870	0.581731	-1.866950
F	-2.313864	-1.593945	-1.177976
F	-0.669113	-0.870833	-2.594222
O	-0.678351	-0.098906	-0.349390
H	0.725676	2.547261	0.309222
H	-1.515523	-0.445921	1.288768
O	1.206097	1.327621	-3.326938
H	0.621516	0.560702	-3.321474
O	-0.358139	-2.844833	2.301506
H	-0.575726	-3.319163	1.436003
H	0.606019	2.088268	-3.115511
H	-0.966466	-2.003660	2.333403
O	-0.227912	2.539677	0.097498
H	-0.445522	1.590657	-0.056824
O	-1.724532	-0.754233	2.190761
H	-1.423241	-0.050482	2.799744
O	1.943228	0.575737	3.019760
H	1.063655	0.874847	3.305083
H	2.189664	1.143060	2.275875
O	1.875786	-1.352229	-0.473818
H	2.397434	-0.645833	-0.905200
H	1.735946	-2.059246	-1.124153
O	-1.022632	-3.848841	0.009207
H	-0.343455	-3.846845	-0.681633
H	-1.689364	-3.231883	-0.325123
O	-1.549053	3.325224	2.283311
H	-1.088675	3.131515	1.431745
H	-2.488073	3.294482	2.079088
O	1.923629	-1.943223	2.181532
H	2.087333	-1.799191	1.228466
H	1.964902	-1.035365	2.583629
O	-0.557786	3.180036	-2.574122
H	-1.396635	2.745906	-2.753404
H	-0.465895	3.120207	-1.603679
O	0.707800	-3.167061	-2.230520
H	0.898346	-3.718716	-2.991068
H	0.126976	-2.447332	-2.534723
O	-0.710451	1.300529	3.698361
H	-0.913705	1.398722	4.630413
H	-1.050090	2.115780	3.234366
O	2.467770	2.240201	0.649975
H	3.022352	3.017211	0.742076
H	2.769915	1.765715	-0.158502
O	3.002611	0.866934	-1.594732
H	2.301017	1.095605	-2.298513
H	0.178499	-0.564221	-0.329903
H	3.854480	0.867919	-2.036489
H	0.654325	-2.491163	2.278913

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	1.454217
B1	F3	1.404068
B1	F4	1.450910
B1	F2	1.380054
O5	H47	0.975238
H6	O14	0.976839
H7	O16	0.975875
O8	H12	0.991655
O8	H9	0.964329
O10	H13	1.038581
O10	H11	1.010657
O10	H49	1.072696
O14	H15	0.985803
O16	H17	0.978214
O18	H20	0.967446
O18	H19	0.971867
O21	H22	0.978367
O21	H23	0.970754
O24	H26	0.967959
O24	H25	0.968785
O27	H28	0.987236
O27	H29	0.961463
O30	H32	0.993776
O30	H31	0.977691
O33	H35	0.976618
O33	H34	0.961394
O36	H37	0.958678
O36	H38	0.973605
O39	H41	0.997637
O39	H40	0.958997
O42	H44	0.984918
O42	H43	0.959056
O45	H46	1.019722
O45	H48	0.959599

Total SCF energy

	Value	Units
Total Energy	-1468.30058328	Eh
Nuclear Repulsion	2143.21422796	Eh
Electronic Energy	-3611.51481125	Eh
One Electron Energy	-6307.14763557	Eh
Two Electron Energy	2695.63282432	Eh
Potential Energy	-2927.57212107	Eh
Kinetic Energy	1459.27153779	Eh
Virial Ratio	2.00618736

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.39248	-16.50927	1.88321
y	6.75318	-6.12964	0.62355
z	15.23156	-15.53873	-0.30717
μ [Debye]			5.10241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30058328	Eh
Dispersion correction	-0.02427032	Eh
Final Single Point Energy	-1468.1439574	Eh
Nuclear Repulsion	2143.21422796	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF46_orca
B	-1.511022	-0.481901	-1.478045
F	-2.299808	0.581840	-1.866585
F	-2.313770	-1.594019	-1.177811
F	-0.668950	-0.870278	-2.593754
O	-0.678621	-0.099143	-0.348579
H	0.726337	2.547397	0.308373
H	-1.515971	-0.446657	1.288882
O	1.205672	1.326531	-3.326309
H	0.620683	0.559890	-3.319346
O	-0.359011	-2.845183	2.301454
H	-0.574021	-3.318488	1.434748
H	0.605929	2.087929	-3.116772
H	-0.968596	-2.004834	2.332857
O	-0.227624	2.540034	0.097561
H	-0.445584	1.591151	-0.057200
O	-1.725360	-0.754547	2.190953
H	-1.423412	-0.051068	2.799963
O	1.942667	0.575282	3.019528
H	1.063261	0.874581	3.305112
H	2.190202	1.144104	2.277207
O	1.876712	-1.352602	-0.474141
H	2.398210	-0.646533	-0.906036
H	1.736223	-2.059709	-1.124310
O	-1.023359	-3.848960	0.008851
H	-0.344100	-3.847517	-0.681810
H	-1.689640	-3.231682	-0.325628
O	-1.549174	3.323500	2.283835
H	-1.086878	3.133339	1.432453
H	-2.486447	3.296232	2.079328
O	1.922886	-1.943912	2.180808
H	2.086474	-1.800257	1.227660
H	1.965476	-1.036060	2.582659
O	-0.558118	3.179920	-2.575267
H	-1.396754	2.744650	-2.754356
H	-0.465433	3.118863	-1.604635
O	0.708287	-3.167441	-2.230332
H	0.899314	-3.718789	-2.991129
H	0.127777	-2.447584	-2.534807
O	-0.711381	1.299709	3.698576
H	-0.914663	1.398582	4.630641
H	-1.046512	2.116805	3.234840
O	2.468729	2.239382	0.650335
H	3.020599	3.018204	0.743759
H	2.769573	1.770313	-0.161649
O	3.003146	0.866996	-1.594513
H	2.300166	1.096192	-2.296644
H	0.178506	-0.564103	-0.329315
H	3.854340	0.870171	-2.037497
H	0.652905	-2.489800	2.281498

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	1.454334
B1	F3	1.404048
B1	F4	1.450768
B1	F2	1.380106
O5	H47	0.975308
H6	O14	0.977004
H7	O16	0.975896
O8	H12	0.991627
O8	H9	0.964365
O10	H13	1.038637
O10	H11	1.010656
O10	H49	1.072693
O14	H15	0.985818
O16	H17	0.978237
O18	H20	0.967405
O18	H19	0.971850
O21	H22	0.978278
O21	H23	0.970802
O24	H26	0.967904
O24	H25	0.968714
O27	H28	0.987284
O27	H29	0.959712
O30	H32	0.993727
O30	H31	0.977696
O33	H35	0.976957
O33	H34	0.961688
O36	H37	0.958795
O36	H38	0.973597
O39	H41	0.997502
O39	H40	0.959085
O42	H44	0.984810
O42	H43	0.959089
O45	H46	1.019657
O45	H48	0.959571

Total SCF energy

	Value	Units
Total Energy	-1468.30059290	Eh
Nuclear Repulsion	2143.20045364	Eh
Electronic Energy	-3611.50104654	Eh
One Electron Energy	-6307.12098966	Eh
Two Electron Energy	2695.61994312	Eh
Potential Energy	-2927.57316519	Eh
Kinetic Energy	1459.27257228	Eh
Virial Ratio	2.00618666

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.39671	-16.51036	1.88635
y	6.76560	-6.13025	0.63535
z	15.22674	-15.53594	-0.30920
μ [Debye]			5.12007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.3005929	Eh
Dispersion correction	-0.02426907	Eh
Final Single Point Energy	-1468.14396364	Eh
Nuclear Repulsion	2143.20045364	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF46_orca
B	-1.510956	-0.481825	-1.477530
F	-2.299553	0.582141	-1.866101
F	-2.313739	-1.593957	-1.177604
F	-0.668727	-0.869608	-2.593061
O	-0.678908	-0.099375	-0.347498
H	0.726958	2.547745	0.307666
H	-1.516776	-0.447439	1.289203
O	1.204330	1.324804	-3.325604
H	0.618958	0.558409	-3.315862
O	-0.359786	-2.845771	2.301695
H	-0.577795	-3.319460	1.435925
H	0.605259	2.087078	-3.117856
H	-0.968342	-2.004589	2.333933
O	-0.226874	2.540697	0.096026
H	-0.445629	1.591561	-0.056067
O	-1.725883	-0.754891	2.191521
H	-1.424347	-0.050826	2.800181
O	1.943043	0.575382	3.019273
H	1.063650	0.874621	3.304824
H	2.190721	1.143848	2.276798
O	1.878202	-1.352694	-0.474567
H	2.399984	-0.646646	-0.906031
H	1.737646	-2.059619	-1.125002
O	-1.024115	-3.848808	0.008358
H	-0.343952	-3.847502	-0.681293
H	-1.689797	-3.231293	-0.326780
O	-1.546293	3.322877	2.284137
H	-1.086027	3.132868	1.431793
H	-2.483052	3.302694	2.082920
O	1.921897	-1.944373	2.180018
H	2.086375	-1.799972	1.227116
H	1.963078	-1.036802	2.582372
O	-0.559113	3.179501	-2.577107
H	-1.397512	2.743078	-2.755849
H	-0.466173	3.118114	-1.606248
O	0.709703	-3.167758	-2.230168
H	0.901081	-3.718843	-2.991195
H	0.128663	-2.448442	-2.534741
O	-0.710438	1.299557	3.698943
H	-0.915287	1.397544	4.630836
H	-1.051380	2.113733	3.234582
O	2.468530	2.241696	0.649737
H	3.020804	3.020303	0.742417
H	2.771614	1.769312	-0.159462
O	3.003590	0.869279	-1.594465
H	2.300463	1.096129	-2.296917
H	0.178503	-0.563877	-0.328475
H	3.854725	0.873926	-2.037519
H	0.652558	-2.491976	2.278101

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	1.454491
B1	F3	1.404013
B1	F4	1.450564
B1	F2	1.380180
O5	H47	0.975335
H6	O14	0.977055
H7	O16	0.975925
O8	H12	0.991517
O8	H9	0.964426
O10	H13	1.038733
O10	H11	1.010676
O10	H49	1.072645
O14	H15	0.985822
O16	H17	0.978314
O18	H20	0.967351
O18	H19	0.971810
O21	H22	0.978224
O21	H23	0.970858
O24	H26	0.967871
O24	H25	0.968629
O27	H28	0.987137
O27	H29	0.958339
O30	H32	0.993614
O30	H31	0.977715
O33	H35	0.977227
O33	H34	0.961939
O36	H37	0.958896
O36	H38	0.973544
O39	H41	0.997374
O39	H40	0.959161
O42	H44	0.984789
O42	H43	0.959075
O45	H46	1.019454
O45	H48	0.959557

Total SCF energy

	Value	Units
Total Energy	-1468.30059330	Eh
Nuclear Repulsion	2143.14971467	Eh
Electronic Energy	-3611.45030797	Eh
One Electron Energy	-6307.02061705	Eh
Two Electron Energy	2695.57030907	Eh
Potential Energy	-2927.57468755	Eh
Kinetic Energy	1459.27409425	Eh
Virial Ratio	2.00618561

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.39002	-16.51074	1.87928
y	6.76102	-6.12951	0.63151
z	15.22604	-15.53123	-0.30518
μ [Debye]			5.09859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.3005933	Eh
Dispersion correction	-0.0242666	Eh
Final Single Point Energy	-1468.14396813	Eh
Nuclear Repulsion	2143.14971467	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF46_orca
B	-1.511000	-0.481836	-1.477051
F	-2.299527	0.582229	-1.865543
F	-2.313908	-1.593904	-1.177263
F	-0.668847	-0.869683	-2.592509
O	-0.678960	-0.099504	-0.346907
H	0.727472	2.548088	0.306594
H	-1.517078	-0.447350	1.289469
O	1.203854	1.323771	-3.325285
H	0.618544	0.557323	-3.314412
O	-0.360750	-2.846087	2.301649
H	-0.577929	-3.319460	1.435553
H	0.604855	2.086103	-3.117780
H	-0.969626	-2.005103	2.333843
O	-0.226413	2.541159	0.095232
H	-0.445263	1.592120	-0.056885
O	-1.726850	-0.755362	2.191444
H	-1.425177	-0.051884	2.800664
O	1.942460	0.575001	3.019189
H	1.063084	0.874143	3.304935
H	2.190136	1.143650	2.276866
O	1.878992	-1.352637	-0.474865
H	2.401203	-0.646452	-0.905495
H	1.738790	-2.059262	-1.125680
O	-1.024772	-3.848905	0.008131
H	-0.344419	-3.848228	-0.681337
H	-1.690022	-3.230999	-0.327262
O	-1.544275	3.323125	2.284393
H	-1.085956	3.131455	1.431483
H	-2.482356	3.305805	2.085120
O	1.921034	-1.944837	2.179396
H	2.085663	-1.800735	1.226445
H	1.963552	-1.037317	2.581625
O	-0.559893	3.178937	-2.577890
H	-1.398195	2.742391	-2.756049
H	-0.466869	3.118404	-1.607103
O	0.710722	-3.168007	-2.230044
H	0.902552	-3.718978	-2.990980
H	0.129451	-2.449088	-2.534871
O	-0.711813	1.298228	3.699035
H	-0.915973	1.397381	4.630900
H	-1.047316	2.114820	3.234608
O	2.468522	2.242904	0.649809
H	3.020589	3.021710	0.742015
H	2.771594	1.769958	-0.159161
O	3.004190	0.870544	-1.594509
H	2.300744	1.096544	-2.296843
H	0.178483	-0.563739	-0.328151
H	3.855146	0.875882	-2.037915
H	0.651437	-2.491738	2.278752

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	1.454542
B1	F3	1.404005
B1	F4	1.450480
B1	F2	1.380194
O5	H47	0.975230
H6	O14	0.977046
H7	O16	0.975928
O8	H12	0.991468
O8	H9	0.964442
O10	H13	1.038759
O10	H11	1.010629
O10	H49	1.072665
O14	H15	0.985753
O16	H17	0.978283
O18	H20	0.967341
O18	H19	0.971822
O21	H22	0.978184
O21	H23	0.970843
O24	H26	0.967912
O24	H25	0.968631
O27	H28	0.987041
O27	H29	0.959169
O30	H32	0.993574
O30	H31	0.977744
O33	H35	0.977111
O33	H34	0.961802
O36	H37	0.958849
O36	H38	0.973468
O39	H41	0.997536
O39	H40	0.959106
O42	H44	0.984867
O42	H43	0.959072
O45	H46	1.019404
O45	H48	0.959564

Total SCF energy

	Value	Units
Total Energy	-1468.30058634	Eh
Nuclear Repulsion	2143.10262917	Eh
Electronic Energy	-3611.40321551	Eh
One Electron Energy	-6306.92970947	Eh
Two Electron Energy	2695.52649396	Eh
Potential Energy	-2927.57407956	Eh
Kinetic Energy	1459.27349322	Eh
Virial Ratio	2.00618602

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.39469	-16.51219	1.88250
y	6.76449	-6.13012	0.63437
z	15.22333	-15.52667	-0.30334
μ [Debye]			5.10784

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30058634	Eh
Dispersion correction	-0.02426485	Eh
Final Single Point Energy	-1468.14397156	Eh
Nuclear Repulsion	2143.10262917	Eh

JOB |

Atomic coordinates [Å]

49
/15H2O/15-agua-BF3/gas CONF46_orca
B	-1.511000	-0.481836	-1.477051
F	-2.299527	0.582229	-1.865543
F	-2.313908	-1.593904	-1.177263
F	-0.668847	-0.869683	-2.592509
O	-0.678960	-0.099504	-0.346907
H	0.727472	2.548088	0.306594
H	-1.517078	-0.447350	1.289469
O	1.203854	1.323771	-3.325285
H	0.618544	0.557323	-3.314412
O	-0.360750	-2.846087	2.301649
H	-0.577929	-3.319460	1.435553
H	0.604855	2.086103	-3.117780
H	-0.969626	-2.005103	2.333843
O	-0.226413	2.541159	0.095232
H	-0.445263	1.592120	-0.056885
O	-1.726850	-0.755362	2.191444
H	-1.425177	-0.051884	2.800664
O	1.942460	0.575001	3.019189
H	1.063084	0.874143	3.304935
H	2.190136	1.143650	2.276866
O	1.878992	-1.352637	-0.474865
H	2.401203	-0.646452	-0.905495
H	1.738790	-2.059262	-1.125680
O	-1.024772	-3.848905	0.008131
H	-0.344419	-3.848228	-0.681337
H	-1.690022	-3.230999	-0.327262
O	-1.544275	3.323125	2.284393
H	-1.085956	3.131455	1.431483
H	-2.482356	3.305805	2.085120
O	1.921034	-1.944837	2.179396
H	2.085663	-1.800735	1.226445
H	1.963552	-1.037317	2.581625
O	-0.559893	3.178937	-2.577890
H	-1.398195	2.742391	-2.756049
H	-0.466869	3.118404	-1.607103
O	0.710722	-3.168007	-2.230044
H	0.902552	-3.718978	-2.990980
H	0.129451	-2.449088	-2.534871
O	-0.711813	1.298228	3.699035
H	-0.915973	1.397381	4.630900
H	-1.047316	2.114820	3.234608
O	2.468522	2.242904	0.649809
H	3.020589	3.021710	0.742015
H	2.771594	1.769958	-0.159161
O	3.004190	0.870544	-1.594509
H	2.300744	1.096544	-2.296843
H	0.178483	-0.563739	-0.328151
H	3.855146	0.875882	-2.037915
H	0.651437	-2.491738	2.278752

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	1.454542
B1	F3	1.404005
B1	F4	1.450480
B1	F2	1.380194
O5	H47	0.975230
H6	O14	0.977046
H7	O16	0.975928
O8	H12	0.991468
O8	H9	0.964442
O10	H13	1.038759
O10	H11	1.010629
O10	H49	1.072665
O14	H15	0.985753
O16	H17	0.978283
O18	H20	0.967341
O18	H19	0.971822
O21	H22	0.978184
O21	H23	0.970843
O24	H26	0.967912
O24	H25	0.968631
O27	H28	0.987041
O27	H29	0.959169
O30	H32	0.993574
O30	H31	0.977744
O33	H35	0.977111
O33	H34	0.961802
O36	H37	0.958849
O36	H38	0.973468
O39	H41	0.997536
O39	H40	0.959106
O42	H44	0.984867
O42	H43	0.959072
O45	H46	1.019404
O45	H48	0.959564

Total SCF energy

	Value	Units
Total Energy	-1468.30058743	Eh
Nuclear Repulsion	2143.10262917	Eh
Electronic Energy	-3611.40321660	Eh
One Electron Energy	-6306.92974669	Eh
Two Electron Energy	2695.52653009	Eh
Potential Energy	-2927.57414444	Eh
Kinetic Energy	1459.27355701	Eh
Virial Ratio	2.00618598

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.39469	-16.51226	1.88243
y	6.76449	-6.13015	0.63434
z	15.22333	-15.52668	-0.30335
μ [Debye]			5.10765

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1468.30058743	Eh
Dispersion correction	-0.02426485	Eh
Final Single Point Energy	-1468.14397265	Eh
Nuclear Repulsion	2143.10262917	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