saflufenacil_CONF4_water

Title:	saflufenacil_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362464
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_CONF4_water
Cl	-3.891612	2.506261	-0.862311
S	-3.034870	-1.792879	0.800475
F	0.997289	2.365562	-1.922618
F	5.611136	-1.867184	1.126779
F	6.357583	-0.334772	-0.201918
F	6.144066	0.059241	1.891975
O	-4.051094	-2.760699	1.170788
O	-1.650182	-2.109362	1.080431
O	-3.608842	1.738769	2.228921
O	1.397831	-0.813865	-1.389680
O	1.885100	2.386309	1.766833
N	-3.150815	-1.277175	-0.738090
N	-3.494240	-0.430416	1.679726
N	1.648929	0.767145	0.200410
N	3.418867	-0.675550	-0.352940
C	-2.139582	-1.787570	-1.698905
C	-2.099578	-0.900759	-2.931748
C	-2.373055	-3.244442	-2.069058
C	-4.511949	-1.069790	-1.227040
C	0.309668	1.178204	-0.032824
C	-2.015115	1.197095	0.579232
C	-3.095932	0.873542	1.555461
C	-0.710787	0.788301	0.814545
C	2.115518	-0.282020	-0.570273
C	4.170507	-0.068752	0.624285
C	2.378112	1.454377	1.163940
C	0.014369	1.992072	-1.110876
C	3.711521	0.951637	1.363937
C	-2.276938	2.017983	-0.513617
C	-1.270105	2.420205	-1.371005
C	3.886001	-1.821440	-1.143618
C	5.584208	-0.561729	0.861566
H	-1.174148	-1.690011	-1.207287
H	-2.969067	-1.037076	-3.575003
H	-2.019811	0.153208	-2.670246
H	-1.217895	-1.163440	-3.516037
H	-3.341211	-3.386185	-2.550818
H	-2.321936	-3.904925	-1.202749
H	-1.605522	-3.571624	-2.770920
H	-4.480417	-0.367094	-2.054744
H	-5.137400	-0.620569	-0.458331
H	-4.984644	-1.992790	-1.564498
H	-4.214024	-0.609784	2.376380
H	-0.475981	0.177538	1.675203
H	4.311510	1.428707	2.122081
H	-1.472802	3.045012	-2.230317
H	4.918728	-1.695314	-1.442788
H	3.302051	-1.877634	-2.053006
H	3.763395	-2.750793	-0.592941

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	1.722549
S2	O8	1.447722
S2	N12	1.626830
S2	O7	1.451385
S2	N13	1.685351
F3	C27	1.328364
F4	C32	1.332395
F5	C32	1.334397
F6	C32	1.326947
O9	C22	1.210472
O10	C24	1.212172
O11	C26	1.214511
N12	C19	1.461084
N12	C16	1.485349
N13	C22	1.369086
N13	H43	1.017639
N14	C26	1.390103
N14	C20	1.420207
N14	C24	1.382897
N15	C25	1.374094
N15	C24	1.378702
N15	C31	1.468486
C16	C17	1.519189
C16	C18	1.521183
C16	H33	1.087782
C17	H35	1.088849
C17	H34	1.090124
C17	H36	1.089844
C18	H39	1.090305
C18	H37	1.090647
C18	H38	1.090570
C19	H42	1.090526
C19	H41	1.088073
C19	H40	1.086218
C20	C27	1.382671
C20	C23	1.382529
C21	C22	1.491937
C21	C29	1.391664
C21	C23	1.386995
C23	H44	1.081156
C25	C28	1.341248
C25	C32	1.515876
C26	C28	1.439002
C27	C30	1.378709
C28	H45	1.078130
C29	C30	1.382248
C30	H46	1.081613
C31	H49	1.087186
C31	H48	1.082193
C31	H47	1.082560

Solvation input


CPCM Dielectric	-0.05745563Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2511.22006260	Eh
Nuclear Repulsion	4087.32238731	Eh
Electronic Energy	-6598.54244991	Eh
One Electron Energy	-11588.78297314	Eh
Two Electron Energy	4990.24052324	Eh
Potential Energy	-5014.54397630	Eh
Kinetic Energy	2503.32391370	Eh
Virial Ratio	2.00315427
Dispersion correction	-0.035454560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.65180	31.93708	1.28528
y	-22.30981	21.06848	-1.24133
z	-20.21976	17.58608	-2.63368
μ [Debye]			8.08960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.2200626	Eh
Final Single Point Energy	-2511.25551716
CPCM Dielectric	-0.05745563	Eh
Nuclear Repulsion	4087.32238731	Eh
Dispersion correction	-0.035454560	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License