tiafenacil_CONF9_octanol

Title:	tiafenacil_CONF9_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362412
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_CONF9_octanol
Cl	4.580325	0.833125	0.715538
S	3.402687	-0.801367	-1.626767
F	-0.030112	2.444076	1.863103
F	-6.079815	0.627082	0.058053
F	-5.820550	2.702684	-0.382022
F	-5.741513	1.240092	-1.965819
O	-0.897045	2.775963	-1.566826
O	-1.577549	-0.580537	1.379018
O	0.382828	-3.167504	-1.478060
O	1.283680	-1.213568	3.171731
O	3.139833	-2.288247	2.559516
N	-1.249281	1.062648	-0.145192
N	-3.055426	2.156781	-1.178286
N	2.280409	-3.302037	-0.260626
C	0.155462	0.976760	0.051570
C	-3.905356	1.326244	-0.488597
C	-1.688457	2.053977	-1.006158
C	2.307471	-2.061763	-2.351955
C	2.320737	0.126684	-0.589270
C	0.944143	0.202978	-0.779288
C	-2.058901	0.216301	0.602338
C	-3.469110	0.386373	0.363166
C	0.741868	1.696481	1.074693
C	1.560822	-2.884772	-1.306927
C	2.877119	0.872918	0.451732
C	-3.526803	3.197016	-2.098489
C	2.102713	1.665766	1.280760
C	3.185430	-2.956286	-3.223791
C	1.704596	-4.030460	0.846711
C	-5.399880	1.478783	-0.699450
C	1.000703	-3.123441	1.841569
C	1.938268	-2.174525	2.535171
C	2.041077	-0.353835	4.022666
H	1.563505	-1.580970	-2.987924
H	0.459832	-0.323657	-1.589607
H	-4.141500	-0.262029	0.901477
H	-4.094882	3.958197	-1.572060
H	-4.117331	2.768678	-2.902505
H	-2.665566	3.676518	-2.544597
H	2.504171	-4.588215	1.331413
H	0.996058	-4.765458	0.467410
H	2.548087	2.246050	2.077650
H	2.570445	-3.732254	-3.679961
H	3.644205	-2.383530	-4.029384
H	3.975529	-3.442416	-2.651623
H	3.225955	-2.964493	-0.158094
H	0.191916	-2.568851	1.363771
H	0.527214	-3.736774	2.615855
H	2.439525	-0.903513	4.877010
H	1.348978	0.404126	4.379648
H	2.864674	0.127804	3.497923

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	1.723974
S2	C18	1.820438
S2	C19	1.763036
F3	C23	1.332832
F4	C30	1.327222
F5	C30	1.332538
F6	C30	1.333183
O7	C17	1.209109
O8	C21	1.212387
O9	C24	1.223476
O10	C33	1.427194
O10	C32	1.325569
O11	C32	1.207180
N12	C15	1.421054
N12	C21	1.389456
N12	C17	1.384511
N13	C17	1.381594
N13	C26	1.466649
N13	C16	1.373988
N14	H46	1.009211
N14	C24	1.336661
N14	C29	1.445114
C15	C20	1.382419
C15	C23	1.381539
C16	C30	1.517013
C16	C22	1.341331
C18	H34	1.090460
C18	C28	1.526788
C18	C24	1.525422
C19	C25	1.396464
C19	C20	1.391739
C20	H35	1.080980
C21	C22	1.440423
C22	H36	1.078106
C23	C27	1.376701
C25	C27	1.384052
C26	H37	1.085927
C26	H38	1.085651
C26	H39	1.081972
C27	H42	1.081721
C28	H44	1.089727
C28	H45	1.089933
C28	H43	1.090149
C29	H41	1.089090
C29	C31	1.519175
C29	H40	1.088736
C31	C32	1.503514
C31	H47	1.090870
C31	H48	1.095394
C33	H51	1.088873
C33	H49	1.091243
C33	H50	1.086712

Solvation input


CPCM Dielectric	-0.05004677Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2533.33452272	Eh
Nuclear Repulsion	4166.15508682	Eh
Electronic Energy	-6699.48960954	Eh
One Electron Energy	-11778.97240718	Eh
Two Electron Energy	5079.48279763	Eh
Potential Energy	-5058.92390407	Eh
Kinetic Energy	2525.58938135	Eh
Virial Ratio	2.00306667
Dispersion correction	-0.034375267	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.30654	-24.23012	-0.92358
y	-24.74153	25.31907	0.57754
z	-1.35079	1.00849	-0.34230
μ [Debye]			2.90226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.33452272	Eh
Final Single Point Energy	-2533.36889799
CPCM Dielectric	-0.05004677	Eh
Nuclear Repulsion	4166.15508682	Eh
Dispersion correction	-0.034375267	Eh

Report data

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