tiafenacil_CONF12_water

Title:	tiafenacil_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362411
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_CONF12_water
Cl	4.473191	0.704645	0.886609
S	3.359245	-0.748903	-1.604150
F	-0.175680	2.202575	2.035893
F	-6.174620	0.847346	0.053415
F	-5.784325	2.869289	-0.542074
F	-5.813285	1.283456	-2.008594
O	-0.910805	2.824420	-1.455886
O	-1.737535	-0.630206	1.339424
O	0.306533	-3.025169	-1.546057
O	1.564391	-1.349874	3.257806
O	3.287513	-2.491964	2.416187
N	-1.325309	1.036290	-0.139479
N	-3.073860	2.165996	-1.230084
N	2.217247	-3.338317	-0.382056
C	0.071394	0.920322	0.099508
C	-3.965932	1.377472	-0.546458
C	-1.722542	2.066660	-0.972885
C	2.278346	-1.981728	-2.397740
C	2.254183	0.114264	-0.536008
C	0.886518	0.221674	-0.771079
C	-2.178241	0.202591	0.571508
C	-3.576005	0.427286	0.316802
C	0.624351	1.535702	1.206105
C	1.505638	-2.820432	-1.387139
C	2.777799	0.766743	0.581716
C	-3.452724	3.227530	-2.169959
C	1.977215	1.482001	1.455307
C	3.174385	-2.851129	-3.275225
C	1.608966	-4.032831	0.730952
C	-5.448962	1.598629	-0.765150
C	1.043058	-3.089168	1.777481
C	2.097622	-2.291041	2.491067
C	2.440549	-0.613358	4.112477
H	1.551472	-1.477744	-3.034867
H	0.434146	-0.219981	-1.647478
H	-4.281112	-0.187903	0.852140
H	-4.374119	2.988028	-2.683474
H	-2.686937	3.308579	-2.932922
H	-3.549140	4.184569	-1.662431
H	2.358152	-4.690056	1.168170
H	0.812446	-4.675920	0.361660
H	2.395015	1.983645	2.317818
H	3.643875	-2.254085	-4.055979
H	3.957189	-3.347855	-2.702928
H	2.570563	-3.616489	-3.762137
H	3.175806	-3.039745	-0.274775
H	0.305184	-2.415481	1.338353
H	0.505068	-3.671038	2.532561
H	2.870388	-1.259967	4.878014
H	1.827203	0.145272	4.589518
H	3.245393	-0.130107	3.560656

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	1.723708
S2	C18	1.821534
S2	C19	1.762710
F3	C23	1.331660
F4	C30	1.327047
F5	C30	1.332970
F6	C30	1.333498
O7	C17	1.210953
O8	C21	1.215511
O9	C24	1.226795
O10	C33	1.428486
O10	C32	1.325903
O11	C32	1.209057
N12	C15	1.421739
N12	C21	1.388542
N12	C17	1.383482
N13	C17	1.379159
N13	C26	1.467569
N13	C16	1.372919
N14	H46	1.009698
N14	C24	1.335958
N14	C29	1.446078
C15	C20	1.382193
C15	C23	1.381670
C16	C30	1.515294
C16	C22	1.341683
C18	H34	1.090081
C18	C28	1.526016
C18	C24	1.523751
C19	C20	1.391870
C19	C25	1.396141
C20	H35	1.080636
C21	C22	1.438439
C22	H36	1.078063
C23	C27	1.376672
C25	C27	1.384085
C26	H39	1.087568
C26	H37	1.081678
C26	H38	1.084025
C27	H42	1.081725
C28	H43	1.089247
C28	H44	1.089515
C28	H45	1.089706
C29	C31	1.518544
C29	H40	1.088294
C29	H41	1.088294
C31	C32	1.502770
C31	H47	1.091396
C31	H48	1.094601
C33	H51	1.088950
C33	H49	1.090372
C33	H50	1.085947

Solvation input


CPCM Dielectric	-0.06192534Eh
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	-2533.32701474	Eh
Nuclear Repulsion	4163.11320643	Eh
Electronic Energy	-6696.44022117	Eh
One Electron Energy	-11772.97323858	Eh
Two Electron Energy	5076.53301742	Eh
Potential Energy	-5058.90503161	Eh
Kinetic Energy	2525.57801687	Eh
Virial Ratio	2.00306821
Dispersion correction	-0.034468569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.89973	-25.75830	-0.85857
y	-24.85448	25.47088	0.61640
z	-2.12438	1.70842	-0.41596
μ [Debye]			2.88705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.32701474	Eh
Final Single Point Energy	-2533.36148331
CPCM Dielectric	-0.06192534	Eh
Nuclear Repulsion	4163.11320643	Eh
Dispersion correction	-0.034468569	Eh

Report data

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