tiafenacil_CONF14_gas

Title:	tiafenacil_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362434
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_CONF14_gas
Cl	4.708035	0.995761	0.794852
S	3.591385	-0.725110	-1.489935
F	0.065873	2.579061	1.849499
F	-5.911903	0.302910	-0.128137
F	-5.791196	2.308294	-0.872925
F	-5.447722	0.635132	-2.194817
O	-0.818177	2.665791	-1.729029
O	-1.419488	-0.376981	1.568649
O	0.543683	-3.130672	-1.857692
O	0.505233	-1.890549	3.422874
O	2.312751	-1.696092	2.131336
N	-1.111247	1.085121	-0.139113
N	-2.939039	1.921314	-1.369281
N	2.229592	-3.178530	-0.347550
C	0.292651	1.061445	0.079882
C	-3.766989	1.116886	-0.623680
C	-1.568385	1.949063	-1.122145
C	2.485256	-1.858387	-2.378804
C	2.479511	0.231532	-0.515651
C	1.105585	0.272988	-0.713083
C	-1.904126	0.288291	0.687894
C	-3.314539	0.333126	0.365134
C	0.853351	1.822894	1.085025
C	1.642177	-2.769029	-1.483010
C	3.012524	1.012395	0.510150
C	-3.420375	2.864842	-2.379212
C	2.212674	1.806838	1.310763
C	3.368642	-2.709349	-3.290433
C	1.547040	-4.007542	0.614748
C	-5.244780	1.094440	-0.957385
C	0.580718	-3.253404	1.519916
C	1.246094	-2.202254	2.368568
C	0.932861	-0.788605	4.207578
H	1.796916	-1.287794	-3.004337
H	0.632722	-0.307630	-1.492394
H	-3.968487	-0.298320	0.943150
H	-3.850991	3.750596	-1.916760
H	-4.148236	2.400684	-3.034475
H	-2.575308	3.172002	-2.982174
H	2.306476	-4.514673	1.210899
H	0.995439	-4.779680	0.079126
H	2.643441	2.404266	2.101919
H	2.743098	-3.396480	-3.858924
H	3.915391	-2.086811	-3.997556
H	4.086752	-3.296582	-2.719004
H	3.043103	-2.676656	-0.026143
H	-0.186521	-2.758402	0.918639
H	0.045987	-3.959251	2.159055
H	0.953680	0.128126	3.618527
H	1.920443	-0.954951	4.638746
H	0.200687	-0.686024	5.003648

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	1.719328
S2	C19	1.760868
S2	C18	1.816019
F3	C23	1.332791
F4	C30	1.326358
F5	C30	1.333846
F6	C30	1.335435
O7	C17	1.202006
O8	C21	1.205483
O9	C24	1.215673
O10	C32	1.325744
O10	C33	1.418769
O11	C32	1.204258
N12	C15	1.421073
N12	C17	1.386262
N12	C21	1.395541
N13	C17	1.393032
N13	C26	1.463520
N13	C16	1.374237
N14	C29	1.441928
N14	H46	1.008454
N14	C24	1.342392
C15	C23	1.380037
C15	C20	1.382505
C16	C30	1.515166
C16	C22	1.340427
C18	C28	1.528259
C18	C24	1.530522
C18	H34	1.091183
C19	C25	1.395033
C19	C20	1.388658
C20	H35	1.080760
C21	C22	1.447567
C22	H36	1.077253
C23	C27	1.378033
C25	C27	1.382708
C26	H37	1.088050
C26	H38	1.083787
C26	H39	1.082612
C27	H42	1.080929
C28	H44	1.089271
C28	H45	1.089521
C28	H43	1.089328
C29	H40	1.090560
C29	H41	1.089657
C29	C31	1.523756
C31	H48	1.092088
C31	H47	1.093260
C31	C32	1.505939
C33	H50	1.090365
C33	H49	1.089867
C33	H51	1.086430

Total SCF energy

	Value	Units
Total Energy	-2533.30020572	Eh
Nuclear Repulsion	4182.72448219	Eh
Electronic Energy	-6716.02468791	Eh
One Electron Energy	-11811.71885713	Eh
Two Electron Energy	5095.69416922	Eh
Potential Energy	-5058.98689288	Eh
Kinetic Energy	2525.68668716	Eh
Virial Ratio	2.00301444
Dispersion correction	-0.034266381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.52223	-20.23538	-0.71315
y	-24.40184	24.52883	0.12699
z	-1.35275	1.38233	0.02958
μ [Debye]			1.84274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.30020572	Eh
Final Single Point Energy	-2533.3344721
Nuclear Repulsion	4182.72448219	Eh
Dispersion correction	-0.034266381	Eh

Report data

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