saflufenacil_CONF71_octanol

Title:	saflufenacil_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362495
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_CONF71_octanol
Cl	-3.282672	2.665619	1.146600
S	-3.602059	-2.142118	-1.316707
F	1.645513	2.893098	1.927008
F	6.492759	-1.622119	0.672870
F	6.555768	-0.779520	-1.293495
F	7.076431	0.422147	0.423895
O	-3.124053	-3.435198	-0.873328
O	-3.597404	-1.797120	-2.718925
O	-3.402822	0.843765	-1.282144
O	2.574062	2.282063	-1.194157
O	1.878442	-0.860155	1.978782
N	-5.076522	-1.879497	-0.716616
N	-2.525028	-1.097384	-0.520794
N	2.242913	0.714252	0.390604
N	4.345766	0.968531	-0.627906
C	-5.304745	-2.160432	0.716676
C	-6.387924	-3.214871	0.877396
C	-5.614714	-0.890616	1.493943
C	-6.047963	-1.060034	-1.428617
C	0.907256	1.172533	0.530831
C	-1.452029	0.961975	0.072741
C	-2.557338	0.260876	-0.644630
C	-0.142980	0.520103	-0.083675
C	3.032338	1.382948	-0.528449
C	4.797635	-0.089166	0.123173
C	2.647526	-0.346296	1.195791
C	0.637594	2.274960	1.321554
C	4.018933	-0.742310	0.998864
C	-1.686091	2.083805	0.867931
C	-0.646428	2.742918	1.501284
C	5.164702	1.664274	-1.625855
C	6.244410	-0.520458	-0.024512
H	-4.380310	-2.576306	1.120433
H	-6.131725	-4.125884	0.336302
H	-6.501402	-3.471162	1.931323
H	-7.357509	-2.863595	0.520991
H	-5.666594	-1.123614	2.557827
H	-6.573597	-0.455906	1.208939
H	-4.841228	-0.133708	1.361147
H	-5.969494	-0.000583	-1.190360
H	-7.043276	-1.406376	-1.156626
H	-5.949182	-1.189063	-2.501962
H	-1.862872	-1.541857	0.105550
H	0.071655	-0.336383	-0.710784
H	4.383057	-1.567551	1.589492
H	-0.827081	3.602484	2.132784
H	6.167446	1.841926	-1.255098
H	4.724564	2.634371	-1.820815
H	5.200037	1.107556	-2.559872

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	1.721986
S2	O8	1.444043
S2	N12	1.613419
S2	O7	1.448147
S2	N13	1.698512
F3	C27	1.328371
F4	C32	1.327281
F5	C32	1.332057
F6	C32	1.334853
O9	C22	1.208729
O10	C24	1.208963
O11	C26	1.211865
N12	C16	1.478288
N12	C19	1.456764
N13	C22	1.364276
N13	H43	1.014058
N14	C26	1.391690
N14	C24	1.383837
N14	C20	1.419037
N15	C24	1.380843
N15	C31	1.466498
N15	C25	1.373691
C16	C17	1.520181
C16	H33	1.091124
C16	C18	1.520742
C17	H34	1.090122
C17	H36	1.091107
C17	H35	1.090562
C18	H39	1.090333
C18	H38	1.090714
C18	H37	1.090334
C19	H42	1.085576
C19	H40	1.088742
C19	H41	1.088384
C20	C27	1.383223
C20	C23	1.380680
C21	C23	1.390441
C21	C29	1.394853
C21	C22	1.492605
C23	H44	1.083006
C25	C32	1.516899
C25	C28	1.341569
C26	C28	1.440960
C27	C30	1.378405
C28	H45	1.078170
C29	C30	1.384365
C30	H46	1.081795
C31	H47	1.083751
C31	H49	1.087921
C31	H48	1.082968

Solvation input


CPCM Dielectric	-0.05278451Eh
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	-2511.23277165	Eh
Nuclear Repulsion	3846.98750976	Eh
Electronic Energy	-6358.22028140	Eh
One Electron Energy	-11108.15731972	Eh
Two Electron Energy	4749.93703832	Eh
Potential Energy	-5014.54265559	Eh
Kinetic Energy	2503.30988395	Eh
Virial Ratio	2.00316496
Dispersion correction	-0.029318571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.79057	57.12690	1.33633
y	-15.61728	15.99098	0.37370
z	-1.85477	3.46110	1.60633
μ [Debye]			5.39540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23277165	Eh
Final Single Point Energy	-2511.26209022
CPCM Dielectric	-0.05278451	Eh
Nuclear Repulsion	3846.98750976	Eh
Dispersion correction	-0.029318571	Eh

Report data

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