saflufenacil_CONF234_octanol

Title:	saflufenacil_CONF234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467341
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_CONF234_octanol
Cl	-2.990469	-1.945657	-1.786002
S	-4.248193	0.586870	1.740658
F	1.996220	-2.472099	-1.861721
F	7.148210	1.119454	-0.636622
F	6.608334	1.755107	1.334779
F	7.118804	-0.308448	0.959622
O	-3.980575	1.979567	2.099062
O	-4.541470	-0.319093	2.847747
O	-2.536574	1.658389	-0.476314
O	2.298028	-1.141636	1.631439
O	2.715142	0.605124	-2.521573
N	-5.625437	0.602553	0.807780
N	-3.035881	-0.123647	0.936707
N	2.487945	-0.215184	-0.420389
N	4.253969	-0.102709	1.128432
C	-5.912333	1.737159	-0.081016
C	-7.298540	2.284751	0.235497
C	-5.781008	1.397383	-1.561711
C	-6.158306	-0.689702	0.421948
C	1.155943	-0.618595	-0.711696
C	-1.231449	-0.297900	-0.550337
C	-2.379881	0.526422	-0.016348
C	0.067314	0.112710	-0.275282
C	2.973295	-0.532800	0.835346
C	5.040938	0.444095	0.145785
C	3.217432	0.387428	-1.439953
C	0.940730	-1.762887	-1.457742
C	4.581451	0.695160	-1.089346
C	-1.403870	-1.434349	-1.329892
C	-0.328059	-2.176644	-1.795413
C	4.707466	-0.359448	2.498316
C	6.491125	0.755551	0.458269
H	-5.188608	2.517738	0.145604
H	-8.078654	1.540117	0.062485
H	-7.362530	2.606056	1.275487
H	-7.524531	3.145784	-0.396054
H	-4.820018	0.941098	-1.796920
H	-5.862125	2.311415	-2.151976
H	-6.568847	0.722955	-1.902571
H	-6.143507	-1.377013	1.264636
H	-5.621862	-1.155077	-0.409324
H	-7.201590	-0.572812	0.128969
H	0.234042	1.011710	0.305212
H	5.202841	1.121999	-1.860237
H	-0.469451	-3.059951	-2.403886
H	5.174465	-1.338697	2.585167
H	3.850610	-0.323090	3.161342
H	5.392996	0.410436	2.831620

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	1.728227
S2	O8	1.460283
S2	N13	1.618911
S2	N12	1.663523
S2	O7	1.462764
F3	C27	1.334256
F4	C32	1.327770
F5	C32	1.334586
F6	C32	1.333203
O9	C22	1.231857
O10	C24	1.208483
O11	C26	1.212266
N12	C19	1.450082
N12	C16	1.469557
N13	C22	1.327117
N14	C24	1.383226
N14	C20	1.421911
N14	C26	1.390972
N15	C25	1.372556
N15	C24	1.382391
N15	C31	1.465659
C16	C17	1.523682
C16	H33	1.088319
C16	C18	1.524845
C17	H35	1.090372
C17	H34	1.092241
C17	H36	1.091470
C18	H39	1.091663
C18	H37	1.089505
C18	H38	1.091076
C19	H40	1.087538
C19	H41	1.093325
C19	H42	1.089927
C20	C27	1.382861
C20	C23	1.382164
C21	C22	1.511141
C21	C29	1.388867
C21	C23	1.389619
C23	H43	1.083039
C25	C32	1.515814
C25	C28	1.341533
C26	C28	1.441587
C27	C30	1.376605
C28	H44	1.078235
C29	C30	1.387473
C30	H45	1.081879
C31	H46	1.088375
C31	H47	1.084033
C31	H48	1.083404

Solvation input


CPCM Dielectric	-0.12242734Eh
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	-2510.75699194	Eh
Nuclear Repulsion	3806.64314281	Eh
Electronic Energy	-6317.40013476	Eh
One Electron Energy	-11058.48048145	Eh
Two Electron Energy	4741.08034669	Eh
Potential Energy	-5013.65439280	Eh
Kinetic Energy	2502.89740085	Eh
Virial Ratio	2.00314020

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-59.51077	66.16894	6.65817
y	10.27384	-11.56817	-1.29433
z	3.13970	-4.98366	-1.84396
μ [Debye]			17.86627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.75699194	Eh
Dispersion correction	-0.02884198	Eh
Final Single Point Energy	-2510.78583392	Eh
CPCM Dielectric	-0.12242734	Eh
Nuclear Repulsion	3806.64314281	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License