/21H2O/21-agua-BF3/Neutral/gas CONF68

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF68_orca
B	0.076663	0.333131	2.976361
F	-0.123472	1.664640	2.579270
F	1.475541	0.034680	2.880948
F	-0.328542	0.142098	4.279175
O	-0.652547	-0.522161	2.033829
H	-0.442415	-1.469730	2.142989
H	-1.171867	-3.481496	-1.777152
H	-3.715485	-0.710258	2.732850
H	0.016583	-3.614114	3.007923
H	-1.059776	1.297469	-0.430969
O	-2.222309	-3.283968	-1.582709
H	-2.456586	-3.399522	-0.597660
O	-4.214828	0.787554	-0.290579
H	-4.015648	0.270162	0.509528
H	-2.388911	-2.306933	-1.819235
H	-3.954804	0.206782	-1.020439
O	-0.240860	-3.284569	2.144481
H	0.483182	-3.509531	1.514514
O	-3.301167	-0.801382	1.871649
H	-2.345884	-0.584215	2.005660
O	-0.611559	0.426654	-0.491957
H	-0.589357	0.067320	0.424297
O	-2.767745	-3.430255	0.910224
H	-1.945940	-3.554468	1.414583
H	-3.125444	-2.580837	1.226636
O	-1.177879	2.662414	-3.205803
H	-1.765473	2.718184	-2.437224
H	-0.335510	3.014894	-2.864385
O	0.136439	-3.628926	-2.077144
H	0.448758	-2.875051	-2.663706
H	0.708326	-3.633033	-1.289285
O	1.906789	0.023461	-1.450345
H	1.022509	0.332806	-1.161239
H	2.451866	0.823879	-1.689302
O	0.927104	-1.574442	-3.468236
H	0.227400	-1.014717	-3.836781
H	1.406885	-0.999108	-2.840355
O	1.674109	-3.583358	0.308190
H	2.343742	-4.270587	0.325780
H	2.152959	-2.706866	0.422772
O	0.992293	3.789049	-1.884343
H	1.009087	4.737938	-2.024336
H	0.937488	3.658276	-0.899158
O	1.157969	3.514282	0.718161
H	2.104882	3.330749	0.855099
H	0.682629	2.903891	1.295150
O	4.362393	0.694193	2.151115
H	4.153813	-0.060621	1.580569
H	3.676271	0.666409	2.825776
O	2.713733	-1.242885	0.681420
H	2.156813	-0.866850	1.380438
H	2.477553	-0.737346	-0.149295
O	-2.294414	2.552399	-0.557785
H	-2.307561	3.244945	0.106852
H	-3.100018	1.983366	-0.415173
O	3.876459	2.884890	0.748844
H	4.524919	3.546198	0.997194
H	4.092317	2.071513	1.273200
O	3.302955	2.193643	-1.959579
H	3.667737	2.448758	-1.096561
H	2.601982	2.844585	-2.130021
O	-2.466564	-0.794731	-2.021955
H	-2.200233	-0.494382	-2.920514
H	-1.771277	-0.406018	-1.436828
O	-1.264343	0.243514	-4.186859
H	-1.166024	1.179147	-3.847423
H	-1.604696	0.313128	-5.080878

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	F3	1.433540
B1	F4	1.377682
B1	F2	1.403799
B1	O5	1.466846
O5	H6	0.976708
H7	O11	1.086395
H8	O19	0.960016
H9	O17	0.959379
H10	O21	0.981293
O11	H15	1.018969
O11	H12	1.019098
O13	H14	0.973416
O13	H16	0.968300
O17	H18	0.985750
O19	H20	0.988780
O21	H22	0.984447
O23	H25	0.974462
O23	H24	0.972199
O26	H28	0.974881
O26	H27	0.969067
O29	H30	1.004951
O29	H31	0.973547
O32	H33	0.980422
O32	H34	0.997436
O35	H37	0.977463
O35	H36	0.968867
O38	H40	1.005318
O38	H39	0.959688
O41	H42	0.959307
O41	H43	0.995336
O44	H46	0.965112
O44	H45	0.974208
O47	H49	0.962654
O47	H48	0.968903
O50	H51	0.969633
O50	H52	1.000719
O53	H54	0.959966
O53	H55	0.996561
O56	H58	0.991527
O56	H57	0.958909
O59	H60	0.971056
O59	H61	0.971668
O62	H63	0.984149
O62	H64	0.988380
O65	H66	1.000146
O65	H67	0.959143

Total SCF energy

	Value	Units
Total Energy	-1926.03583754	Eh
Nuclear Repulsion	3407.67779489	Eh
Electronic Energy	-5333.71363243	Eh
One Electron Energy	-9464.05272678	Eh
Two Electron Energy	4130.33909434	Eh
Potential Energy	-3840.16734076	Eh
Kinetic Energy	1914.13150323	Eh
Virial Ratio	2.00621918

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.82589	1.29523	0.46935
y	-3.42455	3.59216	0.16760
z	-29.74378	30.19836	0.45458
μ [Debye]			1.71458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03583754	Eh
Dispersion correction	-0.0347195	Eh
Final Single Point Energy	-1925.82558575	Eh
Nuclear Repulsion	3407.67779489	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF68_orca
B	0.078097	0.333240	2.974826
F	-0.122389	1.664862	2.578295
F	1.476484	0.034163	2.877958
F	-0.325918	0.141505	4.277920
O	-0.652727	-0.522328	2.032983
H	-0.442605	-1.469545	2.141812
H	-1.172439	-3.483162	-1.779944
H	-3.715101	-0.708534	2.734271
H	0.016314	-3.613442	3.008557
H	-1.059196	1.298022	-0.430317
O	-2.222156	-3.283608	-1.581978
H	-2.454428	-3.399516	-0.596380
O	-4.214439	0.787863	-0.290071
H	-4.015380	0.269709	0.509523
H	-2.388012	-2.306358	-1.818447
H	-3.955053	0.207528	-1.020475
O	-0.240659	-3.284790	2.144627
H	0.483831	-3.510452	1.515375
O	-3.302529	-0.801037	1.872595
H	-2.346846	-0.583860	2.004048
O	-0.611313	0.426962	-0.491695
H	-0.589915	0.067173	0.424345
O	-2.767931	-3.430240	0.911044
H	-1.946174	-3.554284	1.415234
H	-3.125089	-2.580476	1.226619
O	-1.178412	2.662987	-3.206014
H	-1.765844	2.717411	-2.437218
H	-0.336208	3.015087	-2.864205
O	0.136311	-3.629352	-2.077281
H	0.450328	-2.875697	-2.663077
H	0.707509	-3.634426	-1.288500
O	1.907158	0.023222	-1.449323
H	1.022507	0.332297	-1.160987
H	2.451620	0.823760	-1.688864
O	0.927353	-1.573746	-3.467484
H	0.227354	-1.014361	-3.835924
H	1.406572	-0.998454	-2.838973
O	1.674788	-3.583933	0.309632
H	2.344290	-4.271621	0.324718
H	2.153463	-2.707161	0.421203
O	0.991455	3.789950	-1.883638
H	1.008700	4.738914	-2.022890
H	0.937356	3.658612	-0.898515
O	1.157856	3.514607	0.718820
H	2.104729	3.331189	0.855696
H	0.682697	2.904176	1.295829
O	4.361268	0.693216	2.150989
H	4.151971	-0.061728	1.580635
H	3.675005	0.666242	2.826016
O	2.714434	-1.244022	0.681678
H	2.156420	-0.868302	1.380125
H	2.478543	-0.738759	-0.149176
O	-2.294007	2.552848	-0.558394
H	-2.310199	3.245871	0.104406
H	-3.100665	1.984338	-0.418865
O	3.876763	2.884760	0.748502
H	4.525347	3.545890	0.997068
H	4.091408	2.072046	1.274397
O	3.301874	2.193677	-1.959863
H	3.667099	2.448936	-1.097127
H	2.600502	2.844417	-2.129748
O	-2.465912	-0.794231	-2.021560
H	-2.200252	-0.494318	-2.920404
H	-1.769581	-0.405610	-1.437553
O	-1.264294	0.243956	-4.186451
H	-1.166253	1.179749	-3.847673
H	-1.604453	0.312822	-5.080468

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	F3	1.433289
B1	F4	1.377695
B1	F2	1.403798
B1	O5	1.467368
O5	H6	0.976327
H7	O11	1.086701
H8	O19	0.959822
H9	O17	0.959386
H10	O21	0.981383
O11	H15	1.019040
O11	H12	1.019210
O13	H14	0.973375
O13	H16	0.968277
O17	H18	0.985783
O19	H20	0.988825
O21	H22	0.984396
O23	H25	0.974294
O23	H24	0.972049
O26	H28	0.974739
O26	H27	0.969064
O29	H30	1.004868
O29	H31	0.973893
O32	H33	0.980445
O32	H34	0.997336
O35	H37	0.977567
O35	H36	0.968844
O38	H40	1.005140
O38	H39	0.959883
O41	H42	0.959282
O41	H43	0.995311
O44	H46	0.965060
O44	H45	0.974138
O47	H49	0.962988
O47	H48	0.969046
O50	H51	0.969728
O50	H52	1.000627
O53	H54	0.959086
O53	H55	0.996679
O56	H58	0.991535
O56	H57	0.958926
O59	H60	0.971010
O59	H61	0.971723
O62	H63	0.984095
O62	H64	0.988417
O65	H66	1.000046
O65	H67	0.959019

Total SCF energy

	Value	Units
Total Energy	-1926.03587541	Eh
Nuclear Repulsion	3407.80811165	Eh
Electronic Energy	-5333.84398705	Eh
One Electron Energy	-9464.31215809	Eh
Two Electron Energy	4130.46817103	Eh
Potential Energy	-3840.16900973	Eh
Kinetic Energy	1914.13313432	Eh
Virial Ratio	2.00621835

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84244	1.30765	0.46521
y	-3.42482	3.59112	0.16630
z	-29.73652	30.18732	0.45080
μ [Debye]			1.69996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03587541	Eh
Dispersion correction	-0.03472111	Eh
Final Single Point Energy	-1925.82559	Eh
Nuclear Repulsion	3407.80811165	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF68_orca
B	0.078097	0.333240	2.974826
F	-0.122389	1.664862	2.578295
F	1.476484	0.034163	2.877958
F	-0.325918	0.141505	4.277920
O	-0.652727	-0.522328	2.032983
H	-0.442605	-1.469545	2.141812
H	-1.172439	-3.483162	-1.779944
H	-3.715101	-0.708534	2.734271
H	0.016314	-3.613442	3.008557
H	-1.059196	1.298022	-0.430317
O	-2.222156	-3.283608	-1.581978
H	-2.454428	-3.399516	-0.596380
O	-4.214439	0.787863	-0.290071
H	-4.015380	0.269709	0.509523
H	-2.388012	-2.306358	-1.818447
H	-3.955053	0.207528	-1.020475
O	-0.240659	-3.284790	2.144627
H	0.483831	-3.510452	1.515375
O	-3.302529	-0.801037	1.872595
H	-2.346846	-0.583860	2.004048
O	-0.611313	0.426962	-0.491695
H	-0.589915	0.067173	0.424345
O	-2.767931	-3.430240	0.911044
H	-1.946174	-3.554284	1.415234
H	-3.125089	-2.580476	1.226619
O	-1.178412	2.662987	-3.206014
H	-1.765844	2.717411	-2.437218
H	-0.336208	3.015087	-2.864205
O	0.136311	-3.629352	-2.077281
H	0.450328	-2.875697	-2.663077
H	0.707509	-3.634426	-1.288500
O	1.907158	0.023222	-1.449323
H	1.022507	0.332297	-1.160987
H	2.451620	0.823760	-1.688864
O	0.927353	-1.573746	-3.467484
H	0.227354	-1.014361	-3.835924
H	1.406572	-0.998454	-2.838973
O	1.674788	-3.583933	0.309632
H	2.344290	-4.271621	0.324718
H	2.153463	-2.707161	0.421203
O	0.991455	3.789950	-1.883638
H	1.008700	4.738914	-2.022890
H	0.937356	3.658612	-0.898515
O	1.157856	3.514607	0.718820
H	2.104729	3.331189	0.855696
H	0.682697	2.904176	1.295829
O	4.361268	0.693216	2.150989
H	4.151971	-0.061728	1.580635
H	3.675005	0.666242	2.826016
O	2.714434	-1.244022	0.681678
H	2.156420	-0.868302	1.380125
H	2.478543	-0.738759	-0.149176
O	-2.294007	2.552848	-0.558394
H	-2.310199	3.245871	0.104406
H	-3.100665	1.984338	-0.418865
O	3.876763	2.884760	0.748502
H	4.525347	3.545890	0.997068
H	4.091408	2.072046	1.274397
O	3.301874	2.193677	-1.959863
H	3.667099	2.448936	-1.097127
H	2.600502	2.844417	-2.129748
O	-2.465912	-0.794231	-2.021560
H	-2.200252	-0.494318	-2.920404
H	-1.769581	-0.405610	-1.437553
O	-1.264294	0.243956	-4.186451
H	-1.166253	1.179749	-3.847673
H	-1.604453	0.312822	-5.080468

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	F3	1.433289
B1	F4	1.377695
B1	F2	1.403798
B1	O5	1.467368
O5	H6	0.976327
H7	O11	1.086701
H8	O19	0.959822
H9	O17	0.959386
H10	O21	0.981383
O11	H15	1.019040
O11	H12	1.019210
O13	H14	0.973375
O13	H16	0.968277
O17	H18	0.985783
O19	H20	0.988825
O21	H22	0.984396
O23	H25	0.974294
O23	H24	0.972049
O26	H28	0.974739
O26	H27	0.969064
O29	H30	1.004868
O29	H31	0.973893
O32	H33	0.980445
O32	H34	0.997336
O35	H37	0.977567
O35	H36	0.968844
O38	H40	1.005140
O38	H39	0.959883
O41	H42	0.959282
O41	H43	0.995311
O44	H46	0.965060
O44	H45	0.974138
O47	H49	0.962988
O47	H48	0.969046
O50	H51	0.969728
O50	H52	1.000627
O53	H54	0.959086
O53	H55	0.996679
O56	H58	0.991535
O56	H57	0.958926
O59	H60	0.971010
O59	H61	0.971723
O62	H63	0.984095
O62	H64	0.988417
O65	H66	1.000046
O65	H67	0.959019

Total SCF energy

	Value	Units
Total Energy	-1926.03586155	Eh
Nuclear Repulsion	3407.80811165	Eh
Electronic Energy	-5333.84397320	Eh
One Electron Energy	-9464.31133368	Eh
Two Electron Energy	4130.46736047	Eh
Potential Energy	-3840.16811785	Eh
Kinetic Energy	1914.13225630	Eh
Virial Ratio	2.00621880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.84244	1.30766	0.46522
y	-3.42482	3.59112	0.16630
z	-29.73652	30.18727	0.45076
μ [Debye]			1.69991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03586155	Eh
Dispersion correction	-0.03472111	Eh
Final Single Point Energy	-1925.82557614	Eh
Nuclear Repulsion	3407.80811165	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/gas CONF68_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495681
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 )

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