tiafenacil_CONF7_gas

Title:	tiafenacil_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362425
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H18ClF4N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
tiafenacil_CONF7_gas
Cl	4.506233	0.770217	0.726687
S	3.342818	-0.857658	-1.621933
F	-0.098863	2.435443	1.814038
F	-6.154783	0.665352	0.013882
F	-5.869709	2.746327	-0.391974
F	-5.821785	1.310873	-2.003373
O	-0.960565	2.696853	-1.728964
O	-1.661799	-0.528126	1.374815
O	0.198851	-3.038031	-1.555879
O	1.890161	-1.287935	3.475343
O	3.359814	-2.407312	2.226799
N	-1.310441	1.062338	-0.208699
N	-3.120848	2.142372	-1.264169
N	2.042759	-3.271334	-0.256890
C	0.093082	0.974316	-0.002820
C	-3.976596	1.348791	-0.536070
C	-1.741521	2.020339	-1.113907
C	2.224204	-2.083304	-2.368318
C	2.259439	0.098155	-0.613400
C	0.887098	0.195578	-0.822811
C	-2.126962	0.247642	0.579633
C	-3.542676	0.436641	0.344249
C	0.671373	1.680737	1.033926
C	1.376677	-2.834375	-1.339988
C	2.810288	0.830810	0.439740
C	-3.578086	3.144958	-2.227502
C	2.028293	1.622033	1.263571
C	3.099424	-3.043083	-3.171653
C	1.374983	-3.858493	0.879247
C	-5.469682	1.520422	-0.734000
C	1.007286	-2.826086	1.936003
C	2.221483	-2.168896	2.537831
C	2.956406	-0.618971	4.134045
H	1.533667	-1.587466	-3.051813
H	0.406894	-0.337191	-1.630785
H	-4.218000	-0.180941	0.912396
H	-4.235916	3.869948	-1.757746
H	-4.080989	2.680361	-3.071430
H	-2.707000	3.669876	-2.598866
H	2.023837	-4.625794	1.302927
H	0.472482	-4.354296	0.527632
H	2.470223	2.187432	2.071917
H	2.470329	-3.794671	-3.647417
H	3.642517	-2.515411	-3.955057
H	3.823015	-3.557012	-2.539980
H	2.982782	-2.937908	-0.103419
H	0.348923	-2.059869	1.518808
H	0.430762	-3.296607	2.737785
H	3.590037	-1.316901	4.682557
H	2.490220	0.070126	4.833183
H	3.581096	-0.064508	3.433631

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.721116
S2	C18	1.819504
S2	C19	1.761939
F3	C23	1.330947
F4	C30	1.326588
F5	C30	1.334109
F6	C30	1.333865
O7	C17	1.202439
O8	C21	1.204370
O9	C24	1.214643
O10	C33	1.420662
O10	C32	1.328456
O11	C32	1.203902
N12	C15	1.421271
N12	C21	1.397105
N12	C17	1.386722
N13	C17	1.392844
N13	C26	1.463645
N13	C16	1.375574
N14	H46	1.009143
N14	C24	1.344507
N14	C29	1.442736
C15	C20	1.381767
C15	C23	1.381410
C16	C30	1.515896
C16	C22	1.339875
C18	H34	1.090808
C18	C28	1.527263
C18	C24	1.529664
C19	C20	1.391641
C19	C25	1.396181
C20	H35	1.080398
C21	C22	1.447540
C22	H36	1.077154
C23	C27	1.377467
C25	C27	1.384286
C26	H37	1.085828
C26	H38	1.086727
C26	H39	1.082701
C27	H42	1.080926
C28	H44	1.089546
C28	H45	1.089366
C28	H43	1.089494
C29	H40	1.090535
C29	C31	1.522432
C29	H41	1.088100
C31	C32	1.506111
C31	H47	1.092969
C31	H48	1.093903
C33	H51	1.090067
C33	H49	1.090624
C33	H50	1.086728

Total SCF energy

	Value	Units
Total Energy	-2533.30090228	Eh
Nuclear Repulsion	4157.19177293	Eh
Electronic Energy	-6690.49267521	Eh
One Electron Energy	-11760.31011741	Eh
Two Electron Energy	5069.81744220	Eh
Potential Energy	-5058.97212851	Eh
Kinetic Energy	2525.67122623	Eh
Virial Ratio	2.00302085
Dispersion correction	-0.034130063	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.98203	-25.50190	-0.51987
y	-24.82483	25.28720	0.46237
z	-0.71062	0.71397	0.00334
μ [Debye]			1.76846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.30090228	Eh
Final Single Point Energy	-2533.33503234
Nuclear Repulsion	4157.19177293	Eh
Dispersion correction	-0.034130063	Eh

Report data

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