tiafenacil_CONF39_water

Title:	tiafenacil_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362407
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_CONF39_water
Cl	5.174256	1.689262	-0.298307
S	3.732514	-1.122405	-1.004452
F	0.638619	3.560764	0.693599
F	-5.349860	-0.067292	-0.300691
F	-5.270032	0.739418	1.680722
F	-5.457112	2.069091	0.013443
O	-0.870153	1.443116	-2.088579
O	-0.479742	0.927756	2.382111
O	2.128223	-2.163073	2.228889
O	-0.538456	-2.726620	-1.628779
O	-2.310778	-1.771922	-0.674395
N	-0.697741	1.236733	0.149300
N	-2.799992	1.251089	-0.895331
N	1.737653	-3.234690	0.289755
C	0.713171	1.325464	0.027275
C	-3.368741	1.037491	0.335913
C	-1.429115	1.313079	-1.020948
C	3.857551	-2.063679	0.565854
C	2.844764	0.307286	-0.470408
C	1.460987	0.238715	-0.375361
C	-1.215960	1.021680	1.419560
C	-2.649905	0.930612	1.462674
C	1.362095	2.511120	0.316643
C	2.485449	-2.474901	1.098341
C	3.467372	1.521699	-0.175176
C	-3.552949	1.186192	-2.152666
C	2.731960	2.629527	0.218473
C	4.692799	-1.349009	1.607419
C	0.474302	-3.808725	0.702549
C	-4.876790	0.942008	0.429200
C	-0.714080	-2.857667	0.731916
C	-1.277212	-2.395720	-0.583075
C	-0.992513	-2.307105	-2.918943
H	4.376043	-2.973954	0.247762
H	0.957310	-0.680362	-0.635386
H	-3.107450	0.774377	2.426108
H	-2.966901	1.653204	-2.934301
H	-4.481234	1.740840	-2.084751
H	-3.748743	0.153449	-2.434391
H	0.591730	-4.223132	1.704078
H	0.271788	-4.654146	0.048083
H	3.211395	3.571846	0.447193
H	4.232967	-0.417409	1.935433
H	4.830030	-1.981925	2.484258
H	5.677487	-1.122569	1.204594
H	2.041839	-3.382801	-0.660286
H	-1.532103	-3.347923	1.265397
H	-0.483038	-1.964600	1.319150
H	-1.060166	-1.221721	-2.982692
H	-1.959197	-2.747363	-3.161440
H	-0.248893	-2.661994	-3.626180

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	1.719503
S2	C19	1.765593
S2	C18	1.835073
F3	C23	1.329386
F4	C30	1.332375
F5	C30	1.327399
F6	C30	1.334145
O7	C17	1.212099
O8	C21	1.215460
O9	C24	1.225963
O10	C32	1.322404
O10	C33	1.430624
O11	C32	1.210670
N12	C21	1.388654
N12	C17	1.382106
N12	C15	1.418956
N13	C17	1.378015
N13	C26	1.466986
N13	C16	1.372975
N14	C29	1.447747
N14	H46	1.008486
N14	C24	1.338017
C15	C23	1.382250
C15	C20	1.379264
C16	C22	1.340798
C16	C30	1.513946
C18	H34	1.094814
C18	C24	1.528172
C18	C28	1.514348
C19	C25	1.396281
C19	C20	1.388731
C20	H35	1.079818
C21	C22	1.437481
C22	H36	1.077943
C23	C27	1.378473
C25	C27	1.386749
C26	H37	1.082823
C26	H38	1.083494
C26	H39	1.088238
C27	H42	1.081728
C28	H45	1.087729
C28	H44	1.090074
C28	H43	1.089457
C29	H40	1.090221
C29	H41	1.088152
C29	C31	1.522375
C31	C32	1.503235
C31	H47	1.092755
C31	H48	1.093523
C33	H49	1.089357
C33	H50	1.089546
C33	H51	1.085864

Solvation input


CPCM Dielectric	-0.06278448Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2533.32358800	Eh
Nuclear Repulsion	4253.28292858	Eh
Electronic Energy	-6786.60651658	Eh
One Electron Energy	-11953.21419727	Eh
Two Electron Energy	5166.60768068	Eh
Potential Energy	-5058.91647824	Eh
Kinetic Energy	2525.59289024	Eh
Virial Ratio	2.00306094
Dispersion correction	-0.037413197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.24557	-14.04115	-0.79558
y	-30.48524	28.56487	-1.92037
z	-6.67803	4.21606	-2.46197
μ [Debye]			8.18998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.323588	Eh
Final Single Point Energy	-2533.3610012
CPCM Dielectric	-0.06278448	Eh
Nuclear Repulsion	4253.28292858	Eh
Dispersion correction	-0.037413197	Eh

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