tiafenacil_CONF72_octanol

Title:	tiafenacil_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362414
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_octanol
Cl	5.045715	1.375152	0.307085
S	3.412604	-1.090905	1.565974
F	0.654964	3.586051	-0.642351
F	-5.582242	1.142390	1.325959
F	-5.650298	2.208808	-0.529078
F	-5.393246	0.063615	-0.513615
O	-0.787537	1.149862	-1.970748
O	-0.928451	1.860961	2.494025
O	2.658478	-4.017861	0.180405
O	-0.378044	-2.993213	0.397972
O	-1.903493	-1.547633	-0.334461
N	-0.862059	1.482704	0.260966
N	-2.836774	1.306026	-1.003908
N	2.093590	-2.453044	-1.358343
C	0.556965	1.447199	0.291289
C	-3.552455	1.364023	0.164344
C	-1.457558	1.296006	-0.973385
C	3.977311	-2.024365	0.085560
C	2.613936	0.294923	0.823966
C	1.226061	0.347141	0.795393
C	-1.536475	1.659107	1.465017
C	-2.969259	1.553458	1.357907
C	1.295618	2.516178	-0.181413
C	2.845163	-2.936062	-0.357005
C	3.325125	1.386197	0.318019
C	-3.431495	1.087837	-2.324237
C	2.674905	2.497615	-0.192034
C	5.220883	-2.808685	0.459497
C	1.001618	-3.163681	-1.985064
C	-5.058642	1.195152	0.107509
C	-0.326296	-2.429964	-1.900254
C	-0.949021	-2.261865	-0.540565
C	-0.927407	-2.938226	1.715097
H	4.223321	-1.295175	-0.688345
H	0.659781	-0.486287	1.185119
H	-3.535959	1.613951	2.273146
H	-2.806788	1.562140	-3.072589
H	-4.407312	1.550503	-2.396915
H	-3.503419	0.024840	-2.548178
H	0.933492	-4.157739	-1.549886
H	1.236106	-3.302677	-3.042723
H	3.225236	3.344278	-0.580428
H	5.044130	-3.492032	1.289274
H	5.562852	-3.398938	-0.391870
H	6.025376	-2.130563	0.740118
H	2.346689	-1.560633	-1.755349
H	-0.245026	-1.438105	-2.349429
H	-1.058432	-2.966216	-2.512375
H	-1.932110	-3.360454	1.741213
H	-0.956661	-1.919438	2.102292
H	-0.268783	-3.538372	2.336590

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	1.720660
S2	C19	1.763226
S2	C18	1.838985
F3	C23	1.329485
F4	C30	1.327238
F5	C30	1.335215
F6	C30	1.333466
O7	C17	1.210380
O8	C21	1.212145
O9	C24	1.222272
O10	C33	1.428160
O10	C32	1.319749
O11	C32	1.209803
N12	C21	1.391292
N12	C17	1.383148
N12	C15	1.419792
N13	C16	1.371268
N13	C17	1.379590
N13	C26	1.464434
N14	C24	1.341956
N14	H46	1.008995
N14	C29	1.445748
C15	C23	1.382668
C15	C20	1.382728
C16	C22	1.341863
C16	C30	1.516689
C18	C24	1.519478
C18	C28	1.517056
C18	H34	1.091406
C19	C25	1.397373
C19	C20	1.389151
C20	H35	1.080353
C21	C22	1.440661
C22	H36	1.078179
C23	C27	1.379453
C25	C27	1.384987
C26	H39	1.088708
C26	H38	1.082387
C26	H37	1.084091
C27	H42	1.081921
C28	H43	1.089373
C28	H45	1.088947
C28	H44	1.090948
C29	H41	1.092221
C29	H40	1.087277
C29	C31	1.519503
C31	H48	1.094660
C31	C32	1.504925
C31	H47	1.091855
C33	H51	1.086377
C33	H50	1.090277
C33	H49	1.090131

Solvation input


CPCM Dielectric	-0.05203875Eh
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	-2533.33318102	Eh
Nuclear Repulsion	4216.28556590	Eh
Electronic Energy	-6749.61874692	Eh
One Electron Energy	-11878.43025653	Eh
Two Electron Energy	5128.81150961	Eh
Potential Energy	-5058.90915993	Eh
Kinetic Energy	2525.57597890	Eh
Virial Ratio	2.00307146
Dispersion correction	-0.035852297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.64898	-18.43904	-0.79006
y	-32.12717	32.40966	0.28249
z	-9.17901	6.52923	-2.64978
μ [Debye]			7.06480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.33318102	Eh
Final Single Point Energy	-2533.36903332
CPCM Dielectric	-0.05203875	Eh
Nuclear Repulsion	4216.2855659	Eh
Dispersion correction	-0.035852297	Eh

Report data

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