tiafenacil_CONF13_octanol

Title:	tiafenacil_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362421
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_octanol
Cl	4.743257	1.032246	0.751158
S	3.594231	-0.662750	-1.540290
F	0.114014	2.604645	1.884056
F	-5.906502	0.601196	0.192922
F	-5.717850	2.417847	-0.925713
F	-5.541106	0.505687	-1.915269
O	-0.809939	2.572372	-1.823171
O	-1.380110	-0.175092	1.722930
O	0.568925	-3.106705	-1.903660
O	0.407589	-1.963135	3.417368
O	2.259468	-1.702397	2.207974
N	-1.091957	1.138657	-0.099379
N	-2.921666	1.850789	-1.393557
N	2.235059	-3.112840	-0.379602
C	0.315483	1.107707	0.095202
C	-3.750612	1.170601	-0.537099
C	-1.562281	1.906428	-1.151494
C	2.493149	-1.807815	-2.422712
C	2.493457	0.283054	-0.540338
C	1.115947	0.327014	-0.720569
C	-1.880774	0.429560	0.798645
C	-3.292315	0.486269	0.521790
C	0.892077	1.854126	1.104054
C	1.667548	-2.723774	-1.522212
C	3.039085	1.051688	0.489906
C	-3.392178	2.625738	-2.545879
C	2.253694	1.835126	1.315661
C	3.383175	-2.648027	-3.337786
C	1.575386	-3.969065	0.578160
C	-5.243241	1.178842	-0.801514
C	0.568845	-3.253188	1.468562
C	1.187814	-2.231169	2.381351
C	0.829336	-0.935997	4.312128
H	1.798024	-1.240665	-3.043668
H	0.632896	-0.235193	-1.507701
H	-3.946690	-0.046809	1.192528
H	-3.662038	3.639101	-2.254455
H	-4.231954	2.139635	-3.027786
H	-2.597072	2.675242	-3.280938
H	2.347993	-4.440175	1.184699
H	1.062773	-4.771862	0.048521
H	2.691430	2.422927	2.111606
H	3.910799	-2.018783	-4.053983
H	4.116993	-3.225859	-2.775889
H	2.764923	-3.344513	-3.904052
H	3.108923	-2.690305	-0.105468
H	-0.185618	-2.746620	0.858837
H	0.025300	-3.991479	2.061468
H	0.948107	0.020067	3.801375
H	1.764008	-1.196797	4.809495
H	0.042973	-0.846400	5.056823

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	1.724190
S2	C19	1.762428
S2	C18	1.817202
F3	C23	1.333066
F4	C30	1.327589
F5	C30	1.332596
F6	C30	1.335032
O7	C17	1.208573
O8	C21	1.212671
O9	C24	1.224382
O10	C32	1.324358
O10	C33	1.426001
O11	C32	1.207519
N12	C15	1.421164
N12	C17	1.384783
N12	C21	1.389783
N13	C17	1.381889
N13	C26	1.466211
N13	C16	1.372344
N14	C29	1.444160
N14	H46	1.008625
N14	C24	1.333791
C15	C23	1.381081
C15	C20	1.384090
C16	C30	1.515891
C16	C22	1.341489
C18	C28	1.528222
C18	C24	1.526924
C18	H34	1.091075
C19	C25	1.396392
C19	C20	1.389946
C20	H35	1.081199
C21	C22	1.439553
C22	H36	1.078085
C23	C27	1.378093
C25	C27	1.382926
C26	H37	1.088419
C26	H38	1.083399
C26	H39	1.083954
C27	H42	1.081966
C28	H43	1.089621
C28	H44	1.090003
C28	H45	1.089947
C29	H40	1.089383
C29	H41	1.089850
C29	C31	1.522636
C31	H48	1.091811
C31	H47	1.094345
C31	C32	1.503605
C33	H50	1.090414
C33	H49	1.090428
C33	H51	1.086722

Solvation input


CPCM Dielectric	-0.04766667Eh
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	-2533.33497846	Eh
Nuclear Repulsion	4171.20352650	Eh
Electronic Energy	-6704.53850496	Eh
One Electron Energy	-11789.50577740	Eh
Two Electron Energy	5084.96727244	Eh
Potential Energy	-5058.91274198	Eh
Kinetic Energy	2525.57776352	Eh
Virial Ratio	2.00307146
Dispersion correction	-0.033742407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.40337	-20.47131	-1.06795
y	-25.78422	25.70123	-0.08298
z	-2.52722	2.35379	-0.17343
μ [Debye]			2.75814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.33497846	Eh
Final Single Point Energy	-2533.36872087
CPCM Dielectric	-0.04766667	Eh
Nuclear Repulsion	4171.2035265	Eh
Dispersion correction	-0.033742407	Eh

Report data

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