saflufenacil_CONF167_octanol

Title:	saflufenacil_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467335
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H16ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
saflufenacil_CONF167_octanol
Cl	-3.180175	-3.151187	-0.554897
S	-2.951903	1.223812	-0.044636
F	1.661835	-2.674257	-1.788721
F	6.088682	2.135000	-0.901705
F	5.764770	2.310949	1.207264
F	6.822897	0.608644	0.404437
O	-2.961392	0.547657	-1.343147
O	-1.783539	2.066140	0.223974
O	-2.833645	-1.629475	2.354750
O	2.565800	-1.689344	1.741496
O	1.703787	0.483744	-2.128816
N	-4.258577	2.251647	-0.042698
N	-3.255129	0.246707	1.195634
N	2.097509	-0.534015	-0.140992
N	4.094159	-0.157278	1.045240
C	-5.543944	1.701213	-0.512628
C	-6.268982	2.751918	-1.341968
C	-6.434027	1.161399	0.601832
C	-4.331534	3.154125	1.094850
C	0.827507	-1.170942	-0.205737
C	-1.479801	-1.325205	0.480772
C	-2.593462	-0.888508	1.403451
C	-0.233908	-0.718741	0.557455
C	2.903688	-0.853201	0.936365
C	4.483376	0.709916	0.054145
C	2.445322	0.316663	-1.185240
C	0.633632	-2.240226	-1.058895
C	3.727604	0.955829	-1.026057
C	-1.636514	-2.391330	-0.395937
C	-0.592468	-2.858725	-1.177424
C	4.923900	-0.497704	2.204543
C	5.803873	1.441955	0.194760
H	-5.306811	0.874067	-1.181388
H	-7.179246	2.328640	-1.769690
H	-6.565460	3.616809	-0.745103
H	-5.645078	3.103681	-2.164002
H	-5.910870	0.425175	1.210849
H	-7.308391	0.673659	0.167931
H	-6.799401	1.953742	1.258007
H	-3.420495	3.742756	1.172426
H	-4.500809	2.647313	2.049309
H	-5.148524	3.856074	0.935414
H	-0.079916	0.115737	1.228268
H	4.033970	1.639286	-1.801438
H	-0.723202	-3.684176	-1.864543
H	5.452520	0.370640	2.578633
H	5.629012	-1.290768	1.963067
H	4.279763	-0.839665	3.005800

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
Cl1	C29	1.727872
S2	O7	1.464038
S2	N13	1.607778
S2	O8	1.465177
S2	N12	1.662482
F3	C27	1.333503
F4	C32	1.328030
F5	C32	1.334857
F6	C32	1.332960
O9	C22	1.229508
O10	C24	1.208941
O11	C26	1.211662
N12	C16	1.475120
N12	C19	1.453893
N13	C22	1.330302
N14	C20	1.422242
N14	C24	1.382933
N14	C26	1.391072
N15	C25	1.373239
N15	C24	1.383251
N15	C31	1.465723
C16	C17	1.522323
C16	H33	1.089790
C16	C18	1.525014
C17	H36	1.090290
C17	H35	1.091872
C17	H34	1.091188
C18	H37	1.089321
C18	H38	1.091180
C18	H39	1.091729
C19	H41	1.093848
C19	H40	1.087427
C19	H42	1.088864
C20	C23	1.383311
C20	C27	1.381606
C21	C22	1.510722
C21	C29	1.389172
C21	C23	1.387778
C23	H43	1.081692
C25	C32	1.516366
C25	C28	1.341082
C26	C28	1.441568
C27	C30	1.378373
C28	H44	1.078049
C29	C30	1.385356
C30	H45	1.081940
C31	H48	1.083449
C31	H47	1.088322
C31	H46	1.083238

Solvation input


CPCM Dielectric	-0.12237841Eh
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	-2510.75575754	Eh
Nuclear Repulsion	3904.69016181	Eh
Electronic Energy	-6415.44591934	Eh
One Electron Energy	-11256.14532974	Eh
Two Electron Energy	4840.69941040	Eh
Potential Energy	-5013.66450026	Eh
Kinetic Energy	2502.90874272	Eh
Virial Ratio	2.00313516

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-51.87020	57.23525	5.36505
y	20.21694	-19.05312	1.16381
z	7.15081	-7.44962	-0.29881
μ [Debye]			13.97469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.75575754	Eh
Dispersion correction	-0.02922448	Eh
Final Single Point Energy	-2510.78498201	Eh
CPCM Dielectric	-0.12237841	Eh
Nuclear Repulsion	3904.69016181	Eh

Report data

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