saflufenacil_CONF84_octanol

Title:	saflufenacil_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362490
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_CONF84_octanol
Cl	-3.214099	1.642478	1.588416
S	-4.631004	-1.035072	-1.623422
F	1.685839	2.484558	2.000052
F	6.773642	-0.298388	-1.761364
F	7.269818	0.765282	0.052895
F	6.918021	-1.348399	0.096288
O	-4.082981	-1.797798	-2.720852
O	-5.638654	-0.026160	-1.876825
O	-2.023180	-1.836702	-0.477533
O	2.503944	2.258322	-1.138231
O	2.347629	-1.245463	1.715087
N	-5.133452	-2.036371	-0.465977
N	-3.384543	-0.100999	-0.938085
N	2.437126	0.506472	0.279942
N	4.441245	1.118399	-0.784169
C	-5.785419	-1.452949	0.725179
C	-5.009369	-1.764487	1.995656
C	-7.233202	-1.909733	0.807468
C	-4.752641	-3.440613	-0.439176
C	1.067554	0.783636	0.526533
C	-1.275958	0.289368	0.212139
C	-2.253561	-0.647880	-0.420874
C	0.067090	0.038264	-0.058404
C	3.095262	1.357159	-0.590539
C	5.046576	0.041465	-0.184563
C	3.006077	-0.570665	0.954468
C	0.719832	1.786838	1.414697
C	4.397747	-0.784111	0.650136
C	-1.587113	1.308582	1.112056
C	-0.594485	2.065329	1.714650
C	5.123959	2.023748	-1.714202
C	6.515871	-0.211187	-0.456548
H	-5.785276	-0.369118	0.600341
H	-5.442327	-1.205468	2.825746
H	-5.052697	-2.822321	2.257989
H	-3.961695	-1.474583	1.915530
H	-7.779981	-1.646417	-0.098001
H	-7.727746	-1.426193	1.650737
H	-7.312919	-2.987699	0.956429
H	-4.446326	-3.777306	-1.423947
H	-5.621029	-4.031241	-0.150501
H	-3.944072	-3.638237	0.262514
H	-3.502443	0.903024	-1.012684
H	0.336393	-0.755279	-0.743390
H	4.882741	-1.621719	1.125336
H	-0.835479	2.845401	2.424348
H	5.140492	1.611205	-2.721011
H	6.132090	2.240601	-1.381788
H	4.591051	2.966567	-1.735584

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	1.727857
S2	O8	1.448266
S2	N13	1.701718
S2	N12	1.610817
S2	O7	1.444449
F3	C27	1.327638
F4	C32	1.332890
F5	C32	1.334713
F6	C32	1.326877
O9	C22	1.212264
O10	C24	1.209015
O11	C26	1.211382
N12	C19	1.455208
N12	C16	1.477936
N13	H43	1.013670
N13	C22	1.358568
N14	C20	1.418927
N14	C26	1.392449
N14	C24	1.383672
N15	C24	1.380641
N15	C31	1.466532
N15	C25	1.373222
C16	H33	1.090997
C16	C18	1.520361
C16	C17	1.520994
C17	H36	1.089993
C17	H35	1.090738
C17	H34	1.090415
C18	H37	1.090035
C18	H39	1.091126
C18	H38	1.090636
C19	H40	1.084880
C19	H41	1.089161
C19	H42	1.088673
C20	C27	1.384254
C20	C23	1.377918
C21	C23	1.392848
C21	C22	1.494940
C21	C29	1.394799
C23	H44	1.082331
C25	C32	1.515466
C25	C28	1.341371
C26	C28	1.440459
C27	C30	1.376575
C28	H45	1.078249
C29	C30	1.386036
C30	H46	1.081786
C31	H48	1.083445
C31	H47	1.088177
C31	H49	1.083215

Solvation input


CPCM Dielectric	-0.05008392Eh
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	-2511.23160425	Eh
Nuclear Repulsion	3845.08159603	Eh
Electronic Energy	-6356.31320029	Eh
One Electron Energy	-11104.51116433	Eh
Two Electron Energy	4748.19796405	Eh
Potential Energy	-5014.53955794	Eh
Kinetic Energy	2503.30795369	Eh
Virial Ratio	2.00316527
Dispersion correction	-0.030054381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-54.49366	55.94996	1.45631
y	-17.46090	18.52396	1.06307
z	2.09497	-0.69937	1.39560
μ [Debye]			5.79544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23160425	Eh
Final Single Point Energy	-2511.26165863
CPCM Dielectric	-0.05008392	Eh
Nuclear Repulsion	3845.08159603	Eh
Dispersion correction	-0.030054381	Eh

Report data

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