saflufenacil_CONF77_octanol

Title:	saflufenacil_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362493
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
saflufenacil_CONF77_octanol
Cl	-3.323320	2.609526	0.229695
S	-3.558390	-2.603740	-0.519985
F	1.605738	3.439975	0.030025
F	6.847917	-0.160523	1.745292
F	6.533880	-1.570899	0.165913
F	7.126649	0.459069	-0.285813
O	-3.253792	-3.360987	0.672078
O	-3.301411	-3.162517	-1.831344
O	-3.242653	-0.340082	1.424302
O	2.208404	0.034643	-1.786289
O	2.401060	1.623448	2.444802
N	-5.078840	-2.080043	-0.439694
N	-2.543435	-1.236783	-0.532727
N	2.309826	0.825295	0.325344
N	4.213839	-0.077723	-0.718539
C	-5.637155	-1.349168	-1.595968
C	-6.140226	0.026481	-1.187052
C	-6.717846	-2.177001	-2.273077
C	-5.835828	-2.108912	0.803024
C	0.944965	1.210472	0.248105
C	-1.407461	0.692567	0.320018
C	-2.490555	-0.327343	0.477860
C	-0.079285	0.285204	0.325333
C	2.871521	0.242403	-0.797128
C	4.910428	0.121665	0.448085
C	2.976112	1.093717	1.519283
C	0.623157	2.551741	0.133176
C	4.355135	0.680230	1.533436
C	-1.693312	2.052525	0.237157
C	-0.683025	2.991987	0.128770
C	4.796053	-0.689930	-1.916812
C	6.367607	-0.295065	0.514350
H	-4.828500	-1.198907	-2.313058
H	-5.367433	0.601524	-0.677438
H	-6.431100	0.581965	-2.079056
H	-7.014916	-0.027551	-0.537713
H	-6.330276	-3.143954	-2.593605
H	-7.087806	-1.653614	-3.155473
H	-7.569917	-2.348750	-1.613211
H	-5.829583	-1.150037	1.318168
H	-5.448521	-2.867560	1.475213
H	-6.865313	-2.379129	0.572892
H	-1.939155	-1.138604	-1.342116
H	0.162577	-0.766490	0.417110
H	4.906267	0.840314	2.446182
H	-0.899868	4.048475	0.043402
H	4.775545	-1.776315	-1.852663
H	5.809913	-0.342697	-2.080024
H	4.216697	-0.385070	-2.780878

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	C29	1.722565
S2	N13	1.702606
S2	N12	1.610116
S2	O7	1.444720
S2	O8	1.448424
F3	C27	1.328558
F4	C32	1.328163
F5	C32	1.332969
F6	C32	1.336085
O9	C22	1.208952
O10	C24	1.208854
O11	C26	1.211563
N12	C19	1.455408
N12	C16	1.477452
N13	C22	1.360575
N13	H43	1.014842
N14	C20	1.420272
N14	C26	1.393369
N14	C24	1.383910
N15	C25	1.373318
N15	C24	1.382199
N15	C31	1.466161
C16	C18	1.520420
C16	C17	1.520757
C16	H33	1.091201
C17	H36	1.090708
C17	H34	1.089766
C17	H35	1.090340
C18	H37	1.089930
C18	H38	1.090609
C18	H39	1.091305
C19	H41	1.085077
C19	H42	1.088952
C19	H40	1.088510
C20	C23	1.382452
C20	C27	1.384114
C21	C23	1.389253
C21	C29	1.392143
C21	C22	1.496069
C23	H44	1.083042
C25	C32	1.517045
C25	C28	1.341019
C26	C28	1.439749
C27	C30	1.378386
C28	H45	1.078183
C29	C30	1.383841
C30	H46	1.081885
C31	H47	1.088471
C31	H48	1.084030
C31	H49	1.084068

Solvation input


CPCM Dielectric	-0.05124769Eh
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	-2511.23211814	Eh
Nuclear Repulsion	3839.86884033	Eh
Electronic Energy	-6351.10095846	Eh
One Electron Energy	-11094.05479040	Eh
Two Electron Energy	4742.95383194	Eh
Potential Energy	-5014.52152356	Eh
Kinetic Energy	2503.28940542	Eh
Virial Ratio	2.00317291
Dispersion correction	-0.029374582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.13264	59.99793	0.86529
y	-17.33691	18.21635	0.87944
z	-15.45771	13.40007	-2.05765
μ [Debye]			6.09823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23211814	Eh
Final Single Point Energy	-2511.26149272
CPCM Dielectric	-0.05124769	Eh
Nuclear Repulsion	3839.86884033	Eh
Dispersion correction	-0.029374582	Eh

Report data

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