saflufenacil_CONF146_octanol

Title:	saflufenacil_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467325
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_CONF146_octanol
Cl	-3.107928	-3.267773	-1.310525
S	-3.066129	0.547596	0.703282
F	1.786676	-3.308272	-0.200858
F	6.175870	2.001844	-0.794656
F	5.407306	2.516167	1.135284
F	6.615026	0.745179	0.878710
O	-1.897067	1.376637	1.008927
O	-3.085084	-0.780627	1.317541
O	-2.941781	-0.340389	-2.913162
O	1.723324	-0.730677	1.774183
O	2.475976	-0.517017	-2.681557
N	-4.376082	1.358108	1.324368
N	-3.372594	0.503730	-0.875990
N	2.087899	-0.595973	-0.449592
N	3.665207	0.229468	1.088507
C	-4.486200	2.798898	1.030004
C	-4.916206	3.542035	2.288290
C	-5.402919	3.119631	-0.145651
C	-5.621439	0.608349	1.334597
C	0.831171	-1.224437	-0.669467
C	-1.511517	-1.090726	-1.231137
C	-2.684722	-0.268385	-1.713127
C	-0.283662	-0.481319	-1.014446
C	2.446430	-0.384436	0.869636
C	4.407545	0.692823	0.030785
C	2.846387	-0.244173	-1.560280
C	0.709464	-2.594316	-0.534033
C	4.056259	0.476281	-1.245694
C	-1.594445	-2.468554	-1.078888
C	-0.495355	-3.235190	-0.726426
C	4.040727	0.406703	2.493874
C	5.662270	1.493989	0.318530
H	-3.485781	3.149523	0.776670
H	-5.912672	3.244065	2.621678
H	-4.218111	3.366084	3.107244
H	-4.946553	4.616446	2.099522
H	-5.114884	2.566641	-1.038943
H	-5.340574	4.184067	-0.377444
H	-6.449177	2.899271	0.074048
H	-5.504140	-0.318789	1.890746
H	-6.002670	0.371212	0.336617
H	-6.378146	1.194649	1.853811
H	-0.187377	0.591259	-1.121047
H	4.645426	0.834175	-2.075093
H	-0.568655	-4.307275	-0.601889
H	3.669265	1.350858	2.885900
H	5.113712	0.347168	2.622435
H	3.611580	-0.401453	3.073675

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	1.727147
S2	N12	1.660920
S2	O8	1.463506
S2	N13	1.609331
S2	O7	1.465413
F3	C27	1.334588
F4	C32	1.326983
F5	C32	1.333020
F6	C32	1.335014
O9	C22	1.229369
O10	C24	1.208706
O11	C26	1.211986
N12	C16	1.474670
N12	C19	1.453670
N13	C22	1.330462
N14	C24	1.383349
N14	C20	1.422209
N14	C26	1.390214
N15	C31	1.465430
N15	C25	1.372785
N15	C24	1.382100
C16	C17	1.523300
C16	H33	1.089933
C16	C18	1.524929
C17	H35	1.090404
C17	H36	1.091290
C17	H34	1.092190
C18	H38	1.091164
C18	H39	1.091550
C18	H37	1.089373
C19	H41	1.094319
C19	H40	1.087495
C19	H42	1.089007
C20	C27	1.381927
C20	C23	1.383506
C21	C22	1.511611
C21	C29	1.388692
C21	C23	1.387790
C23	H43	1.082154
C25	C32	1.516245
C25	C28	1.341526
C26	C28	1.442847
C27	C30	1.378159
C28	H44	1.078475
C29	C30	1.385626
C30	H45	1.081780
C31	H47	1.082298
C31	H46	1.087703
C31	H48	1.083260

Solvation input


CPCM Dielectric	-0.12242653Eh
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	-2510.75594157	Eh
Nuclear Repulsion	3911.25755803	Eh
Electronic Energy	-6422.01349960	Eh
One Electron Energy	-11269.26416135	Eh
Two Electron Energy	4847.25066175	Eh
Potential Energy	-5013.66015241	Eh
Kinetic Energy	2502.90421084	Eh
Virial Ratio	2.00313705

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-49.54704	54.87891	5.33186
y	25.14563	-23.74738	1.39825
z	16.22356	-13.51149	2.71207
μ [Debye]			15.61483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.75594157	Eh
Dispersion correction	-0.02921779	Eh
Final Single Point Energy	-2510.78515935	Eh
CPCM Dielectric	-0.12242653	Eh
Nuclear Repulsion	3911.25755803	Eh

Report data

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