tiafenacil_CONF72_water

Title:	tiafenacil_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362403
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_CONF72_water
Cl	5.056654	1.375784	0.268045
S	3.441168	-1.066673	1.576748
F	0.658344	3.567284	-0.686781
F	-5.567293	1.019396	1.310145
F	-5.645041	2.150870	-0.506219
F	-5.349849	0.011802	-0.567392
O	-0.770684	1.193080	-1.965439
O	-0.925490	1.738031	2.525018
O	2.577155	-3.956106	0.275807
O	-0.394545	-2.943039	0.417445
O	-1.919574	-1.518447	-0.354630
N	-0.850475	1.480931	0.273568
N	-2.821172	1.336574	-1.001466
N	2.104428	-2.473758	-1.372038
C	0.568990	1.451205	0.300165
C	-3.537996	1.316567	0.167601
C	-1.443692	1.317264	-0.965027
C	3.962198	-2.013410	0.090918
C	2.630680	0.310467	0.833077
C	1.243153	0.359998	0.817262
C	-1.529572	1.577073	1.483106
C	-2.958517	1.449912	1.370550
C	1.302685	2.510032	-0.202452
C	2.810308	-2.910744	-0.322541
C	3.336924	1.391286	0.299216
C	-3.405883	1.139557	-2.331360
C	2.681775	2.491864	-0.226423
C	5.203384	-2.812304	0.442182
C	0.988921	-3.173259	-1.971389
C	-5.040059	1.125777	0.097209
C	-0.324963	-2.415380	-1.892102
C	-0.957947	-2.231453	-0.540623
C	-0.961429	-2.863236	1.728151
H	4.201861	-1.292209	-0.691913
H	0.681502	-0.470028	1.221054
H	-3.526674	1.452011	2.286777
H	-2.811519	1.679681	-3.058466
H	-4.404686	1.550190	-2.385686
H	-3.421090	0.084786	-2.597120
H	0.906568	-4.159886	-1.522854
H	1.210519	-3.332753	-3.027689
H	3.227327	3.329011	-0.640595
H	5.038748	-3.482941	1.284468
H	5.513922	-3.415191	-0.411713
H	6.022352	-2.140973	0.694181
H	2.368162	-1.592323	-1.786991
H	-0.222544	-1.427417	-2.345097
H	-1.061403	-2.941615	-2.506852
H	-1.974386	-3.262297	1.742870
H	-0.970669	-1.839790	2.101883
H	-0.325915	-3.471822	2.363371

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	1.720082
S2	C19	1.762513
S2	C18	1.837246
F3	C23	1.329486
F4	C30	1.326841
F5	C30	1.334520
F6	C30	1.333643
O7	C17	1.212100
O8	C21	1.215073
O9	C24	1.226851
O10	C33	1.430271
O10	C32	1.319724
O11	C32	1.211486
N12	C21	1.390467
N12	C17	1.383044
N12	C15	1.420025
N13	C26	1.466056
N13	C16	1.371479
N13	C17	1.378097
N14	C24	1.338158
N14	H46	1.009291
N14	C29	1.446679
C15	C20	1.382974
C15	C23	1.382768
C16	C22	1.341888
C16	C30	1.515767
C18	C24	1.517566
C18	C28	1.517287
C18	H34	1.091052
C19	C25	1.397125
C19	C20	1.388501
C20	H35	1.080483
C21	C22	1.439001
C22	H36	1.078090
C23	C27	1.379418
C25	C27	1.384481
C26	H37	1.083368
C26	H38	1.081285
C26	H39	1.087843
C27	H42	1.081656
C28	H43	1.089176
C28	H45	1.088530
C28	H44	1.090433
C29	C31	1.518867
C29	H41	1.091015
C29	H40	1.086922
C31	H47	1.091680
C31	C32	1.503660
C31	H48	1.094159
C33	H50	1.089588
C33	H51	1.085246
C33	H49	1.088829

Solvation input


CPCM Dielectric	-0.06580991Eh
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	-2533.32574745	Eh
Nuclear Repulsion	4225.58462770	Eh
Electronic Energy	-6758.91037515	Eh
One Electron Energy	-11897.16251715	Eh
Two Electron Energy	5138.25214200	Eh
Potential Energy	-5058.90962761	Eh
Kinetic Energy	2525.58388015	Eh
Virial Ratio	2.00306538
Dispersion correction	-0.036078478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.43908	-18.23788	-0.79880
y	-31.61191	31.96776	0.35585
z	-9.09356	6.15924	-2.93432
μ [Debye]			7.78261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.32574745	Eh
Final Single Point Energy	-2533.36182593
CPCM Dielectric	-0.06580991	Eh
Nuclear Repulsion	4225.5846277	Eh
Dispersion correction	-0.036078478	Eh

Report data

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