saflufenacil_CONF231_octanol

Title:	saflufenacil_CONF231_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467340
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_CONF231_octanol
Cl	-2.938614	-2.708646	-0.623395
S	-4.288814	1.617263	-0.704117
F	2.048729	-2.975776	-1.040555
F	7.311990	0.093858	-0.103371
F	6.649757	1.976436	-0.881147
F	6.664669	1.658895	1.235327
O	-4.654781	1.866115	-2.096046
O	-3.950184	2.789950	0.102339
O	-2.467260	0.603342	1.456041
O	2.840903	-1.612404	1.704361
O	2.127854	0.763905	-2.078459
N	-5.648553	0.956344	-0.009498
N	-3.098906	0.522167	-0.783739
N	2.487140	-0.415596	-0.174125
N	4.565992	-0.347166	0.926643
C	-5.831211	0.992268	1.448527
C	-5.717890	-0.378665	2.105698
C	-7.167817	1.647557	1.773283
C	-6.274565	-0.138030	-0.726058
C	1.172825	-0.952449	-0.251482
C	-1.221459	-0.687894	-0.061647
C	-2.373916	0.224499	0.287265
C	0.068620	-0.191636	0.082919
C	3.276118	-0.843142	0.879056
C	5.000739	0.545658	-0.022297
C	2.880887	0.463319	-1.178294
C	0.982909	-2.244574	-0.708185
C	4.227169	0.957715	-1.036683
C	-1.368538	-1.997846	-0.499609
C	-0.275762	-2.791054	-0.819286
C	5.384858	-0.767064	2.068512
C	6.419219	1.072662	0.063540
H	-5.046060	1.623766	1.859430
H	-6.561185	-1.025421	1.856324
H	-4.800360	-0.896106	1.826706
H	-5.710841	-0.262480	3.190449
H	-7.317453	1.699524	2.853263
H	-8.006676	1.086902	1.354770
H	-7.210439	2.663702	1.380131
H	-5.753444	-1.092910	-0.613584
H	-6.346014	0.089784	-1.786893
H	-7.293745	-0.264691	-0.361420
H	0.215858	0.818525	0.445050
H	4.573959	1.655294	-1.782009
H	-0.397462	-3.811927	-1.156004
H	6.377287	-1.068453	1.749680
H	4.920921	-1.631193	2.527144
H	5.449565	0.021314	2.815499

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	1.727917
S2	N13	1.619091
S2	O7	1.460591
S2	O8	1.462955
S2	N12	1.663791
F3	C27	1.334578
F4	C32	1.335274
F5	C32	1.327550
F6	C32	1.333041
O9	C22	1.232182
O10	C24	1.209258
O11	C26	1.211490
N12	C16	1.469861
N12	C19	1.450174
N13	C22	1.327127
N14	C24	1.383644
N14	C20	1.421837
N14	C26	1.391360
N15	C24	1.382762
N15	C31	1.466534
N15	C25	1.373545
C16	H33	1.088160
C16	C18	1.523609
C16	C17	1.524524
C17	H36	1.090978
C17	H34	1.091617
C17	H35	1.089699
C18	H39	1.090383
C18	H37	1.091535
C18	H38	1.092324
C19	H40	1.093624
C19	H41	1.087371
C19	H42	1.089831
C20	C23	1.382002
C20	C27	1.383558
C21	C22	1.510747
C21	C29	1.389035
C21	C23	1.389775
C23	H43	1.083163
C25	C32	1.515647
C25	C28	1.340590
C26	C28	1.441165
C27	C30	1.376676
C28	H44	1.078142
C29	C30	1.387635
C30	H45	1.081837
C31	H47	1.082728
C31	H46	1.085083
C31	H48	1.087987

Solvation input


CPCM Dielectric	-0.12278515Eh
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	-2510.75656868	Eh
Nuclear Repulsion	3801.78361424	Eh
Electronic Energy	-6312.54018292	Eh
One Electron Energy	-11048.91283593	Eh
Two Electron Energy	4736.37265301	Eh
Potential Energy	-5013.64850337	Eh
Kinetic Energy	2502.89193469	Eh
Virial Ratio	2.00314222

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-57.58786	64.54936	6.96149
y	2.80635	-5.88833	-3.08198
z	17.08880	-15.26077	1.82802
μ [Debye]			19.90127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.75656868	Eh
Dispersion correction	-0.02861535	Eh
Final Single Point Energy	-2510.78518403	Eh
CPCM Dielectric	-0.12278515	Eh
Nuclear Repulsion	3801.78361424	Eh

Report data

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