tiafenacil_CONF6_gas

Title:	tiafenacil_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362426
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_CONF6_gas
Cl	5.180836	1.806258	-0.240466
S	3.901277	-1.075310	0.036856
F	0.583572	3.768153	-0.009295
F	-5.248125	-0.152644	-0.422640
F	-5.225131	0.299194	1.672254
F	-5.544210	1.873899	0.256065
O	-0.909204	1.815863	-1.946689
O	-0.462697	0.772463	2.440344
O	1.521213	-3.361244	2.266518
O	-0.113200	-2.405213	-2.257783
O	-1.573818	-1.361005	-0.933527
N	-0.688381	1.332438	0.248832
N	-2.809972	1.403121	-0.769993
N	1.776001	-3.205198	0.034751
C	0.719157	1.435139	0.111079
C	-3.361939	0.984896	0.416414
C	-1.434971	1.529502	-0.900413
C	3.311487	-1.978043	1.518693
C	2.892988	0.373997	0.022238
C	1.507676	0.302228	0.108115
C	-1.190956	0.947832	1.496067
C	-2.628178	0.782972	1.518688
C	1.330225	2.670496	-0.012397
C	2.103367	-2.899351	1.308197
C	3.475006	1.634708	-0.108398
C	-3.565885	1.542390	-2.012236
C	2.697575	2.782938	-0.138393
C	3.136250	-1.081769	2.734843
C	0.706786	-4.124546	-0.273944
C	-4.857455	0.748929	0.479059
C	-0.670195	-3.470654	-0.229754
C	-0.844589	-2.292785	-1.155049
C	-0.189847	-1.348533	-3.212447
H	4.156356	-2.650501	1.708212
H	1.024777	-0.659698	0.195601
H	-3.065554	0.467712	2.451285
H	-4.532134	1.997843	-1.833009
H	-3.694796	0.577160	-2.499254
H	-3.011619	2.193311	-2.677206
H	0.723774	-4.944836	0.443848
H	0.901225	-4.552295	-1.255906
H	3.153779	3.757491	-0.240939
H	2.968823	-1.692447	3.619208
H	4.031633	-0.482517	2.890943
H	2.284632	-0.410458	2.635108
H	2.295598	-2.779474	-0.716314
H	-1.431755	-4.213741	-0.489611
H	-0.899640	-3.139956	0.783358
H	-1.210245	-1.202852	-3.566217
H	0.441533	-1.654476	-4.041913
H	0.174839	-0.408667	-2.800834

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	1.719514
S2	C19	1.765602
S2	C18	1.832654
F3	C23	1.327536
F4	C30	1.333611
F5	C30	1.327088
F6	C30	1.336756
O7	C17	1.205457
O8	C21	1.205311
O9	C24	1.212694
O10	C32	1.328003
O10	C33	1.426124
O11	C32	1.203769
N12	C21	1.398606
N12	C17	1.384556
N12	C15	1.417987
N13	C17	1.386942
N13	C26	1.460811
N13	C16	1.373733
N14	C24	1.349954
N14	H46	1.007631
N14	C29	1.443508
C15	C20	1.380311
C15	C23	1.383748
C16	C30	1.515313
C16	C22	1.339472
C18	C24	1.533842
C18	C28	1.520867
C18	H34	1.096322
C19	C20	1.389826
C19	C25	1.394705
C20	H35	1.079883
C21	C22	1.446823
C22	H36	1.077230
C23	C27	1.377739
C25	C27	1.386986
C26	H37	1.083142
C26	H39	1.083095
C26	H38	1.088795
C27	H42	1.080922
C28	H43	1.087686
C28	H45	1.088971
C28	H44	1.088660
C29	H41	1.088589
C29	H40	1.090133
C29	C31	1.524993
C31	H47	1.095298
C31	H48	1.090139
C31	C32	1.507965
C33	H51	1.088930
C33	H49	1.089765
C33	H50	1.086396

Total SCF energy

	Value	Units
Total Energy	-2533.29901758	Eh
Nuclear Repulsion	4242.47017035	Eh
Electronic Energy	-6775.76918793	Eh
One Electron Energy	-11930.88862076	Eh
Two Electron Energy	5155.11943282	Eh
Potential Energy	-5058.96381801	Eh
Kinetic Energy	2525.66480043	Eh
Virial Ratio	2.00302266
Dispersion correction	-0.036473808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.04052	-11.48786	-0.44734
y	-26.93183	26.34092	-0.59091
z	-6.64546	4.97052	-1.67495
μ [Debye]			4.65555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.29901758	Eh
Final Single Point Energy	-2533.33549139
Nuclear Repulsion	4242.47017035	Eh
Dispersion correction	-0.036473808	Eh

Report data

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