tiafenacil_CONF41_water

Title:	tiafenacil_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362405
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_CONF41_water
Cl	5.209012	1.584814	-0.428955
S	3.681507	-1.195624	-1.101097
F	0.734052	3.599752	0.550773
F	-5.257080	-0.179103	-0.162727
F	-5.156296	0.637186	1.815188
F	-5.491405	1.947177	0.158756
O	-0.939077	1.360279	-2.139459
O	-0.362557	1.093786	2.336627
O	2.181798	-2.030421	2.188158
O	-0.528519	-2.739406	-1.539092
O	-2.346128	-1.798173	-0.658759
N	-0.667193	1.284467	0.101001
N	-2.810988	1.239430	-0.855872
N	1.702785	-3.265600	0.367666
C	0.740813	1.347963	-0.068846
C	-3.327813	1.038717	0.399398
C	-1.445758	1.292251	-1.040486
C	3.853591	-2.134151	0.467195
C	2.842255	0.262266	-0.562710
C	1.457875	0.234052	-0.454938
C	-1.136206	1.124260	1.399669
C	-2.563314	0.991774	1.500553
C	1.423473	2.522253	0.188470
C	2.494737	-2.458397	1.082438
C	3.499155	1.465028	-0.294635
C	-3.599338	1.164964	-2.090339
C	2.795635	2.600225	0.079309
C	4.790627	-1.469272	1.452965
C	0.424789	-3.740745	0.853185
C	-4.823905	0.860556	0.550114
C	-0.718614	-2.735709	0.820246
C	-1.292119	-2.377463	-0.521687
C	-0.978508	-2.416227	-2.857879
H	4.299528	-3.071403	0.119804
H	0.927925	-0.677347	-0.687036
H	-2.978360	0.844999	2.484513
H	-3.633515	0.144322	-2.466462
H	-3.143206	1.802708	-2.838186
H	-4.603834	1.537134	-1.941751
H	0.546291	-4.070281	1.885211
H	0.168812	-4.630638	0.281001
H	3.301904	3.533576	0.285961
H	4.408749	-0.511881	1.804876
H	4.941199	-2.110857	2.321821
H	5.761472	-1.302664	0.991687
H	1.977502	-3.507717	-0.571543
H	-1.541370	-3.126897	1.422319
H	-0.423596	-1.801349	1.306648
H	-1.917990	-2.917360	-3.088776
H	-0.205851	-2.774552	-3.531455
H	-1.096662	-1.340973	-2.985713

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	1.719303
S2	C19	1.766252
S2	C18	1.835752
F3	C23	1.329499
F4	C30	1.332919
F5	C30	1.326948
F6	C30	1.333965
O7	C17	1.212062
O8	C21	1.215464
O9	C24	1.226259
O10	C32	1.322573
O10	C33	1.430431
O11	C32	1.210496
N12	C21	1.390028
N12	C17	1.381744
N12	C15	1.419634
N13	C17	1.378668
N13	C26	1.466612
N13	C16	1.372260
N14	C29	1.447330
N14	H46	1.008069
N14	C24	1.337783
C15	C23	1.382459
C15	C20	1.379871
C16	C22	1.341344
C16	C30	1.514182
C18	H34	1.094523
C18	C24	1.526481
C18	C28	1.513883
C19	C25	1.396431
C19	C20	1.388855
C20	H35	1.079521
C21	C22	1.436791
C22	H36	1.077953
C23	C27	1.378704
C25	C27	1.386884
C26	H39	1.081481
C26	H38	1.083535
C26	H37	1.088277
C27	H42	1.081738
C28	H45	1.087693
C28	H44	1.090511
C28	H43	1.089160
C29	H40	1.090153
C29	H41	1.088498
C29	C31	1.522679
C31	C32	1.502675
C31	H47	1.091992
C31	H48	1.093916
C33	H51	1.089253
C33	H49	1.089529
C33	H50	1.085864

Solvation input


CPCM Dielectric	-0.06414456Eh
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	-2533.32414470	Eh
Nuclear Repulsion	4257.43202925	Eh
Electronic Energy	-6790.75617396	Eh
One Electron Energy	-11961.54751083	Eh
Two Electron Energy	5170.79133687	Eh
Potential Energy	-5058.90844674	Eh
Kinetic Energy	2525.58430204	Eh
Virial Ratio	2.00306458
Dispersion correction	-0.037527913	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.87298	-13.75273	-0.87975
y	-30.27565	28.19921	-2.07644
z	-6.40783	4.13902	-2.26882
μ [Debye]			8.13101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.3241447	Eh
Final Single Point Energy	-2533.36167262
CPCM Dielectric	-0.06414456	Eh
Nuclear Repulsion	4257.43202925	Eh
Dispersion correction	-0.037527913	Eh

Report data

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