tiafenacil_CONF13_water

Title:	tiafenacil_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362410
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_CONF13_water
Cl	4.680549	0.957577	0.848099
S	3.572153	-0.659723	-1.516244
F	0.034136	2.487894	1.955944
F	-5.969166	0.727899	0.194861
F	-5.702099	2.518520	-0.949335
F	-5.609688	0.586660	-1.912946
O	-0.811980	2.539257	-1.784281
O	-1.483610	-0.216112	1.738739
O	0.588634	-3.135759	-1.886350
O	0.456286	-1.828054	3.315018
O	2.415862	-1.820330	2.252666
N	-1.141695	1.083388	-0.084751
N	-2.938115	1.838861	-1.398791
N	2.288141	-3.168090	-0.400698
C	0.262387	1.036508	0.134033
C	-3.794128	1.193593	-0.542655
C	-1.584322	1.872501	-1.132653
C	2.493750	-1.812129	-2.416966
C	2.451921	0.239230	-0.495154
C	1.076359	0.281586	-0.692910
C	-1.959430	0.401293	0.806766
C	-3.364874	0.499711	0.522076
C	0.824180	1.757909	1.169275
C	1.696163	-2.753167	-1.520772
C	2.981178	0.979033	0.564749
C	-3.369947	2.616060	-2.565768
C	2.182349	1.737341	1.400544
C	3.397236	-2.613240	-3.352433
C	1.618261	-3.994973	0.578102
C	-5.283664	1.261249	-0.808521
C	0.633844	-3.238472	1.456089
C	1.282933	-2.229683	2.361523
C	0.909390	-0.806642	4.203663
H	1.781532	-1.250241	-3.022520
H	0.608580	-0.255822	-1.506039
H	-4.040175	-0.005886	1.193181
H	-3.553535	3.654994	-2.300777
H	-4.255769	2.186158	-3.015068
H	-2.591911	2.576512	-3.319105
H	2.384422	-4.468978	1.189151
H	1.088945	-4.798552	0.067936
H	2.606136	2.304389	2.218532
H	3.888509	-1.957472	-4.070021
H	4.160956	-3.167939	-2.808405
H	2.795186	-3.326194	-3.914950
H	3.157082	-2.734086	-0.127351
H	-0.109270	-2.718201	0.844190
H	0.071518	-3.952683	2.061464
H	1.154033	0.110116	3.667102
H	1.775981	-1.133103	4.778048
H	0.083704	-0.613949	4.882591

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	1.722965
S2	C18	1.817221
S2	C19	1.762289
F3	C23	1.332627
F4	C30	1.327084
F5	C30	1.332534
F6	C30	1.334585
O7	C17	1.210659
O8	C21	1.214976
O9	C24	1.227454
O10	C32	1.324313
O10	C33	1.427682
O11	C32	1.209524
N12	C15	1.421798
N12	C17	1.384455
N12	C21	1.388793
N13	C17	1.380115
N13	C26	1.467090
N13	C16	1.371896
N14	H46	1.009028
N14	C24	1.333103
N14	C29	1.445864
C15	C23	1.381216
C15	C20	1.384302
C16	C30	1.514589
C16	C22	1.341411
C18	H34	1.090719
C18	C28	1.527470
C18	C24	1.524750
C19	C25	1.396716
C19	C20	1.390350
C20	H35	1.081112
C21	C22	1.437361
C22	H36	1.077980
C23	C27	1.377872
C25	C27	1.382647
C26	H37	1.087800
C26	H38	1.082297
C26	H39	1.083707
C27	H42	1.081778
C28	H43	1.089180
C28	H44	1.089461
C28	H45	1.089584
C29	C31	1.520602
C29	H40	1.088607
C29	H41	1.089121
C31	C32	1.502925
C31	H47	1.094222
C31	H48	1.092148
C33	H50	1.089713
C33	H49	1.090043
C33	H51	1.086200

Solvation input


CPCM Dielectric	-0.06044664Eh
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	-2533.32706396	Eh
Nuclear Repulsion	4179.07810245	Eh
Electronic Energy	-6712.40516641	Eh
One Electron Energy	-11805.22705711	Eh
Two Electron Energy	5092.82189069	Eh
Potential Energy	-5058.91216227	Eh
Kinetic Energy	2525.58509831	Eh
Virial Ratio	2.00306541
Dispersion correction	-0.034252618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.23109	-21.38531	-1.15422
y	-25.42666	25.51250	0.08585
z	-3.20356	2.88925	-0.31431
μ [Debye]			3.04844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.32706396	Eh
Final Single Point Energy	-2533.36131658
CPCM Dielectric	-0.06044664	Eh
Nuclear Repulsion	4179.07810245	Eh
Dispersion correction	-0.034252618	Eh

Report data

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