tiafenacil_CONF8_gas

Title:	tiafenacil_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362424
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_CONF8_gas
Cl	4.518167	0.719419	0.679211
S	3.301614	-0.874665	-1.673321
F	-0.055649	2.432504	1.832067
F	-6.148285	0.784855	0.141325
F	-5.832113	2.791422	-0.547313
F	-5.845820	1.144377	-1.944965
O	-0.963286	2.702685	-1.734902
O	-1.648539	-0.478311	1.418844
O	0.107267	-2.978761	-1.556278
O	2.041866	-1.311192	3.507000
O	3.398668	-2.459431	2.160746
N	-1.303742	1.083689	-0.194386
N	-3.116619	2.107293	-1.298483
N	1.956692	-3.242925	-0.270051
C	0.100727	0.989110	-0.001731
C	-3.970250	1.351067	-0.529728
C	-1.738709	2.019805	-1.119963
C	2.147719	-2.082255	-2.396193
C	2.249427	0.094264	-0.645327
C	0.877321	0.213134	-0.839972
C	-2.116895	0.283849	0.612209
C	-3.533492	0.472478	0.382721
C	0.697456	1.676865	1.036906
C	1.292047	-2.804159	-1.352881
C	2.820069	0.806080	0.411473
C	-3.569340	3.092830	-2.280940
C	2.055922	1.596467	1.253126
C	2.990937	-3.069868	-3.199341
C	1.288966	-3.794604	0.883625
C	-5.463366	1.521201	-0.723419
C	1.018079	-2.748259	1.956565
C	2.288011	-2.175289	2.528226
C	3.166563	-0.708283	4.131375
H	1.461834	-1.576762	-3.077357
H	0.381812	-0.301689	-1.650119
H	-4.207265	-0.118731	0.980041
H	-3.932833	3.997069	-1.797347
H	-4.342119	2.679696	-2.919842
H	-2.724399	3.358109	-2.904245
H	1.899967	-4.604128	1.284936
H	0.346897	-4.230099	0.556992
H	2.512900	2.144154	2.065332
H	3.711766	-3.592181	-2.571438
H	2.339414	-3.812700	-3.658383
H	3.534600	-2.562659	-3.995753
H	2.909823	-2.939973	-0.135094
H	0.400598	-1.938209	1.559722
H	0.431833	-3.185155	2.769984
H	2.764998	-0.026642	4.876467
H	3.776231	-0.153760	3.417783
H	3.798615	-1.448948	4.622743

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	1.721258
S2	C18	1.819970
S2	C19	1.761446
F3	C23	1.330578
F4	C30	1.326311
F5	C30	1.334335
F6	C30	1.334332
O7	C17	1.202396
O8	C21	1.204535
O9	C24	1.214726
O10	C33	1.420664
O10	C32	1.328627
O11	C32	1.203884
N12	C15	1.420772
N12	C21	1.396982
N12	C17	1.386435
N13	C17	1.392178
N13	C26	1.463373
N13	C16	1.375336
N14	H46	1.009184
N14	C24	1.344169
N14	C29	1.442628
C15	C20	1.381262
C15	C23	1.381253
C16	C30	1.515209
C16	C22	1.339865
C18	H34	1.090846
C18	C28	1.526906
C18	C24	1.530301
C19	C20	1.390932
C19	C25	1.396116
C20	H35	1.080236
C21	C22	1.447409
C22	H36	1.077167
C23	C27	1.377913
C25	C27	1.384562
C26	H37	1.087951
C26	H38	1.084464
C26	H39	1.082962
C27	H42	1.080957
C28	H45	1.089542
C28	H43	1.089343
C28	H44	1.089496
C29	H40	1.090735
C29	C31	1.522964
C29	H41	1.088044
C31	C32	1.505928
C31	H47	1.093137
C31	H48	1.093715
C33	H50	1.090140
C33	H51	1.090650
C33	H49	1.086762

Total SCF energy

	Value	Units
Total Energy	-2533.30113189	Eh
Nuclear Repulsion	4158.37710250	Eh
Electronic Energy	-6691.67823439	Eh
One Electron Energy	-11762.66175691	Eh
Two Electron Energy	5070.98352252	Eh
Potential Energy	-5058.97741302	Eh
Kinetic Energy	2525.67628113	Eh
Virial Ratio	2.00301893
Dispersion correction	-0.034148632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.91540	-25.41589	-0.50049
y	-24.87498	25.31145	0.43647
z	-0.81340	0.81416	0.00077
μ [Debye]			1.68794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.30113189	Eh
Final Single Point Energy	-2533.33528052
Nuclear Repulsion	4158.3771025	Eh
Dispersion correction	-0.034148632	Eh

Report data

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