tiafenacil_CONF15_octanol

Title:	tiafenacil_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362419
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_CONF15_octanol
Cl	5.136121	1.801573	0.532667
S	3.763939	-1.097667	0.334596
F	0.553833	3.812015	0.435783
F	-5.569092	1.467876	0.911854
F	-5.330210	2.103173	-1.118150
F	-5.351976	0.000520	-0.632791
O	-0.499550	0.701365	-1.872365
O	-0.995677	1.986477	2.437094
O	2.748355	-3.935012	-0.890876
O	-0.940574	-2.867228	1.972848
O	-1.523579	-1.760073	0.126160
N	-0.753463	1.398383	0.262778
N	-2.620447	0.947398	-1.097150
N	1.090309	-2.562543	-1.564046
C	0.659578	1.475253	0.382308
C	-3.429274	1.238478	-0.027921
C	-1.246899	0.989877	-0.965583
C	3.335706	-1.667244	-1.369722
C	2.820744	0.391601	0.429683
C	1.432855	0.331733	0.415066
C	-1.520810	1.685190	1.386163
C	-2.942570	1.591903	1.171510
C	1.290792	2.704775	0.449955
C	2.365584	-2.830308	-1.249619
C	3.422805	1.649147	0.496706
C	-3.116232	0.423103	-2.373021
C	2.663045	2.808962	0.528603
C	4.606095	-2.080638	-2.091290
C	0.035232	-3.550848	-1.486874
C	-4.933290	1.197314	-0.221085
C	-0.400340	-3.881226	-0.067369
C	-1.009797	-2.715279	0.660596
C	-1.492922	-1.841870	2.799223
H	2.881629	-0.817722	-1.881499
H	0.943579	-0.630767	0.407734
H	-3.582535	1.831514	2.005493
H	-2.391201	0.643818	-3.146831
H	-4.040812	0.903320	-2.667464
H	-3.254559	-0.655471	-2.319293
H	0.361611	-4.470861	-1.973066
H	-0.805447	-3.173047	-2.065724
H	3.127492	3.784510	0.585805
H	5.270720	-1.225450	-2.201446
H	5.143560	-2.865582	-1.560428
H	4.368114	-2.453506	-3.089255
H	0.841476	-1.629111	-1.852967
H	-1.158722	-4.670727	-0.109266
H	0.427640	-4.291660	0.511195
H	-1.423639	-2.211941	3.818815
H	-2.537899	-1.644377	2.560986
H	-0.916452	-0.919956	2.719940

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	1.720459
S2	C19	1.765383
S2	C18	1.847296
F3	C23	1.330147
F4	C30	1.327026
F5	C30	1.335235
F6	C30	1.333085
O7	C17	1.209968
O8	C21	1.212846
O9	C24	1.222940
O10	C32	1.322832
O10	C33	1.428056
O11	C32	1.209137
N12	C21	1.390350
N12	C17	1.385362
N12	C15	1.420169
N13	C16	1.371925
N13	C17	1.380488
N13	C26	1.465788
N14	C29	1.447719
N14	H46	1.008310
N14	C24	1.340481
C15	C20	1.380822
C15	C23	1.383738
C16	C30	1.516928
C16	C22	1.341799
C18	C24	1.519302
C18	C28	1.518369
C18	H34	1.090775
C19	C20	1.389257
C19	C25	1.395848
C20	H35	1.079746
C21	C22	1.440896
C22	H36	1.078191
C23	C27	1.378448
C25	C27	1.386875
C26	H37	1.083128
C26	H39	1.088735
C26	H38	1.082660
C27	H42	1.081978
C28	H43	1.088672
C28	H45	1.091604
C28	H44	1.089413
C29	C31	1.521140
C29	H40	1.090564
C29	H41	1.088367
C31	H48	1.090295
C31	C32	1.503597
C31	H47	1.095541
C33	H49	1.086886
C33	H50	1.089834
C33	H51	1.090197

Solvation input


CPCM Dielectric	-0.04543138Eh
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	-2533.33309349	Eh
Nuclear Repulsion	4195.11730942	Eh
Electronic Energy	-6728.45040291	Eh
One Electron Energy	-11835.47039542	Eh
Two Electron Energy	5107.01999251	Eh
Potential Energy	-5058.89496505	Eh
Kinetic Energy	2525.56187156	Eh
Virial Ratio	2.00307703
Dispersion correction	-0.035219048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.86722	-13.48613	-2.61891
y	-32.81543	32.98953	0.17410
z	-9.79312	8.18683	-1.60628
μ [Debye]			7.82161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.33309349	Eh
Final Single Point Energy	-2533.36831254
CPCM Dielectric	-0.04543138	Eh
Nuclear Repulsion	4195.11730942	Eh
Dispersion correction	-0.035219048	Eh

Report data

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