saflufenacil_CONF185_octanol

Title:	saflufenacil_CONF185_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362505
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_CONF185_octanol
Cl	-3.135495	3.131512	1.262474
S	-4.022923	-1.220249	-1.669322
F	1.852503	3.171599	1.466936
F	6.761467	0.332375	-0.961159
F	6.816156	-0.621256	0.955136
F	6.254342	-1.758096	-0.772179
O	-3.489979	-1.654879	-2.943633
O	-5.185668	-0.363197	-1.629659
O	-3.687291	0.182484	0.937094
O	1.968997	1.031782	-1.776731
O	2.381228	0.326103	2.676036
N	-4.267930	-2.485874	-0.705772
N	-2.703809	-0.360710	-1.025872
N	2.173577	0.666649	0.445159
N	3.913982	0.123148	-1.037747
C	-5.383784	-2.529898	0.265827
C	-4.897363	-2.909877	1.655780
C	-6.461561	-3.478502	-0.234815
C	-3.239244	-3.512663	-0.645313
C	0.879431	1.215216	0.640659
C	-1.525634	1.067849	0.507470
C	-2.745925	0.271692	0.183263
C	-0.265010	0.512491	0.317791
C	2.646216	0.637230	-0.856382
C	4.698728	-0.181916	0.045985
C	2.888377	0.279765	1.576509
C	0.753126	2.490846	1.161703
C	4.240770	-0.135327	1.305808
C	-1.615173	2.354706	1.040647
C	-0.478289	3.074411	1.365963
C	4.351601	0.011751	-2.432718
C	6.146343	-0.562789	-0.189174
H	-5.805722	-1.529437	0.325534
H	-4.563707	-3.947021	1.711230
H	-4.086436	-2.268026	1.997752
H	-5.722861	-2.798434	2.359462
H	-7.294398	-3.504845	0.469356
H	-6.086336	-4.498432	-0.339008
H	-6.851553	-3.156633	-1.200767
H	-3.712318	-4.477633	-0.472827
H	-2.517930	-3.326215	0.151817
H	-2.704665	-3.588183	-1.588816
H	-1.953766	-0.163904	-1.680506
H	-0.166532	-0.492720	-0.073391
H	4.861684	-0.376706	2.153719
H	-0.542853	4.077872	1.765007
H	4.787783	0.944203	-2.785633
H	3.492647	-0.228027	-3.049837
H	5.058534	-0.799021	-2.556430

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	1.721631
S2	N12	1.609430
S2	O7	1.448034
S2	O8	1.445022
S2	N13	1.700852
F3	C27	1.328616
F4	C32	1.332538
F5	C32	1.327220
F6	C32	1.334285
O9	C22	1.209293
O10	C24	1.208859
O11	C26	1.211737
N12	C19	1.454698
N12	C16	1.480227
N13	C22	1.365179
N13	H43	1.014812
N14	C20	1.419141
N14	C24	1.385013
N14	C26	1.393044
N15	C31	1.466241
N15	C25	1.372358
N15	C24	1.380002
C16	C17	1.520841
C16	C18	1.520558
C16	H33	1.087437
C17	H34	1.090903
C17	H36	1.090429
C17	H35	1.089275
C18	H39	1.090301
C18	H38	1.091745
C18	H37	1.090948
C19	H41	1.091088
C19	H40	1.088447
C19	H42	1.087049
C20	C27	1.383717
C20	C23	1.381235
C21	C23	1.390530
C21	C22	1.492678
C21	C29	1.395814
C23	H44	1.083130
C25	C28	1.341287
C25	C32	1.515240
C26	C28	1.440329
C27	C30	1.377916
C28	H45	1.078309
C29	C30	1.384309
C30	H46	1.081822
C31	H49	1.082779
C31	H48	1.084496
C31	H47	1.088242

Solvation input


CPCM Dielectric	-0.05341630Eh
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	-2511.23170884	Eh
Nuclear Repulsion	3843.93157164	Eh
Electronic Energy	-6355.16328048	Eh
One Electron Energy	-11101.99022643	Eh
Two Electron Energy	4746.82694595	Eh
Potential Energy	-5014.53715387	Eh
Kinetic Energy	2503.30544504	Eh
Virial Ratio	2.00316632
Dispersion correction	-0.028548145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.54406	50.61935	3.07529
y	-33.71049	31.85361	-1.85688
z	-4.83940	4.59367	-0.24573
μ [Debye]			9.15253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23170884	Eh
Final Single Point Energy	-2511.26025698
CPCM Dielectric	-0.0534163	Eh
Nuclear Repulsion	3843.93157164	Eh
Dispersion correction	-0.028548145	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License