tiafenacil_CONF14_octanol

Title:	tiafenacil_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362420
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_CONF14_octanol
Cl	4.742745	1.080360	0.733391
S	3.607508	-0.647451	-1.540010
F	0.099155	2.610218	1.864341
F	-5.915657	0.751517	0.269510
F	-5.670395	2.503807	-0.935239
F	-5.599402	0.541849	-1.839349
O	-0.806047	2.516191	-1.872855
O	-1.382605	-0.166958	1.723725
O	0.599838	-3.115261	-1.927158
O	0.362643	-2.029212	3.425008
O	2.193910	-1.675695	2.208019
N	-1.093098	1.127297	-0.112601
N	-2.920574	1.821513	-1.417891
N	2.245673	-3.096220	-0.381669
C	0.313689	1.103370	0.084839
C	-3.753663	1.191295	-0.528429
C	-1.560646	1.872904	-1.181882
C	2.514248	-1.795833	-2.427489
C	2.498712	0.296070	-0.547068
C	1.120774	0.324666	-0.725955
C	-1.883620	0.437264	0.799138
C	-3.297506	0.522071	0.541092
C	0.883532	1.861619	1.088761
C	1.689153	-2.718154	-1.533268
C	3.037746	1.077982	0.476624
C	-3.385762	2.538969	-2.609063
C	2.245396	1.858056	1.298806
C	3.411449	-2.630403	-3.340839
C	1.584421	-3.961613	0.566579
C	-5.249311	1.250989	-0.763880
C	0.551460	-3.263016	1.441327
C	1.141399	-2.243138	2.375074
C	0.766190	-1.021929	4.350740
H	1.819057	-1.230550	-3.050214
H	0.642147	-0.247242	-1.508726
H	-3.955872	0.028322	1.237782
H	-3.646614	3.569043	-2.373794
H	-4.230126	2.033206	-3.062396
H	-2.590953	2.541315	-3.346209
H	2.354850	-4.419937	1.185662
H	1.093516	-4.772965	0.029444
H	2.677730	2.456510	2.089733
H	2.798681	-3.328863	-3.910573
H	3.938495	-1.997187	-4.053907
H	4.146003	-3.205593	-2.777176
H	3.112335	-2.665272	-0.097976
H	-0.194124	-2.757615	0.819709
H	0.003116	-4.012294	2.015440
H	0.850096	-0.045081	3.873240
H	1.714652	-1.272459	4.826995
H	-0.012782	-0.982487	5.107685

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	1.724226
S2	C19	1.762270
S2	C18	1.817035
F3	C23	1.333106
F4	C30	1.327171
F5	C30	1.332752
F6	C30	1.334944
O7	C17	1.208587
O8	C21	1.212832
O9	C24	1.224521
O10	C32	1.324608
O10	C33	1.426341
O11	C32	1.207344
N12	C15	1.420776
N12	C17	1.384880
N12	C21	1.390086
N13	C17	1.381212
N13	C26	1.466299
N13	C16	1.371989
N14	C29	1.444068
N14	H46	1.008613
N14	C24	1.333727
C15	C23	1.381131
C15	C20	1.383891
C16	C30	1.515244
C16	C22	1.341572
C18	C28	1.528295
C18	C24	1.526790
C18	H34	1.091156
C19	C25	1.396384
C19	C20	1.389795
C20	H35	1.081154
C21	C22	1.439741
C22	H36	1.078244
C23	C27	1.377971
C25	C27	1.382866
C26	H37	1.088323
C26	H38	1.083632
C26	H39	1.084025
C27	H42	1.081954
C28	H44	1.089590
C28	H45	1.090013
C28	H43	1.089921
C29	H40	1.089443
C29	H41	1.089860
C29	C31	1.523230
C31	H48	1.091652
C31	H47	1.094411
C31	C32	1.503350
C33	H50	1.090488
C33	H49	1.090540
C33	H51	1.086885

Solvation input


CPCM Dielectric	-0.04772209Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2533.33499846	Eh
Nuclear Repulsion	4167.51467693	Eh
Electronic Energy	-6700.84967539	Eh
One Electron Energy	-11782.17426945	Eh
Two Electron Energy	5081.32459406	Eh
Potential Energy	-5058.91505521	Eh
Kinetic Energy	2525.58005674	Eh
Virial Ratio	2.00307056
Dispersion correction	-0.033567521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.41938	-20.48677	-1.06739
y	-26.61829	26.48504	-0.13324
z	-2.74057	2.57476	-0.16581
μ [Debye]			2.76645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.33499846	Eh
Final Single Point Energy	-2533.36856598
CPCM Dielectric	-0.04772209	Eh
Nuclear Repulsion	4167.51467693	Eh
Dispersion correction	-0.033567521	Eh

Report data

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