saflufenacil_CONF78_octanol

Title:	saflufenacil_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362492
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_CONF78_octanol
Cl	-3.341977	2.792236	0.241190
S	-3.515256	-2.585820	-0.075777
F	1.605827	3.492662	-0.024736
F	6.828474	-0.131729	1.567111
F	6.274485	-1.811307	0.359585
F	6.937020	0.025358	-0.566682
O	-3.437981	-3.063868	1.284706
O	-3.040354	-3.408537	-1.168527
O	-3.406742	-0.040173	1.498351
O	2.100829	0.244000	-1.824439
O	2.397683	1.616964	2.470694
N	-5.018836	-2.093348	-0.380834
N	-2.505713	-1.226561	-0.206984
N	2.240407	0.861903	0.341829
N	4.056278	-0.164964	-0.735829
C	-5.316738	-1.564595	-1.728930
C	-5.726716	-0.101706	-1.675835
C	-6.356585	-2.435018	-2.415415
C	-5.973362	-1.856131	0.692447
C	0.891116	1.295889	0.291509
C	-1.470114	0.834391	0.427682
C	-2.561968	-0.161247	0.642241
C	-0.150280	0.401292	0.433566
C	2.762126	0.309412	-0.814400
C	4.791899	0.016187	0.409510
C	2.934980	1.076566	1.528875
C	0.601127	2.637416	0.125030
C	4.294897	0.604889	1.507321
C	-1.726923	2.195621	0.276077
C	-0.695754	3.105478	0.113442
C	4.592947	-0.756638	-1.965684
C	6.222728	-0.479868	0.438618
H	-4.398660	-1.624422	-2.315765
H	-6.677231	0.043981	-1.160869
H	-4.971737	0.512038	-1.183893
H	-5.846100	0.275729	-2.691765
H	-6.535826	-2.070448	-3.427409
H	-7.312496	-2.422577	-1.889397
H	-6.016852	-3.468412	-2.486365
H	-5.972944	-0.824064	1.038855
H	-5.774385	-2.509711	1.535841
H	-6.967858	-2.102179	0.324475
H	-1.830300	-1.246537	-0.963526
H	0.078012	-0.647942	0.575345
H	4.879312	0.742635	2.402918
H	-0.890129	4.161155	-0.021778
H	3.769580	-1.147902	-2.551043
H	5.246255	-1.592594	-1.746554
H	5.120043	-0.013224	-2.560661

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	1.722082
S2	N12	1.611317
S2	O7	1.444097
S2	O8	1.447929
S2	N13	1.698228
F3	C27	1.327892
F4	C32	1.327262
F5	C32	1.334786
F6	C32	1.332702
O9	C22	1.208812
O10	C24	1.209037
O11	C26	1.211504
N12	C16	1.478407
N12	C19	1.455790
N13	C22	1.363540
N13	H43	1.014366
N14	C24	1.383583
N14	C26	1.391973
N14	C20	1.418260
N15	C24	1.380592
N15	C31	1.466504
N15	C25	1.373228
C16	C17	1.520179
C16	H33	1.091248
C16	C18	1.519928
C17	H35	1.090267
C17	H36	1.090332
C17	H34	1.090822
C18	H39	1.090117
C18	H38	1.091153
C18	H37	1.090491
C19	H41	1.085390
C19	H42	1.088561
C19	H40	1.088651
C20	C27	1.382571
C20	C23	1.380214
C21	C23	1.389090
C21	C29	1.393514
C21	C22	1.493143
C23	H44	1.083102
C25	C32	1.514658
C25	C28	1.341182
C26	C28	1.439555
C27	C30	1.378810
C28	H45	1.078243
C29	C30	1.384774
C30	H46	1.081906
C31	H49	1.088344
C31	H48	1.083352
C31	H47	1.083359

Solvation input


CPCM Dielectric	-0.05293352Eh
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	-2511.23271743	Eh
Nuclear Repulsion	3851.33181402	Eh
Electronic Energy	-6362.56453145	Eh
One Electron Energy	-11116.78601075	Eh
Two Electron Energy	4754.22147929	Eh
Potential Energy	-5014.56637168	Eh
Kinetic Energy	2503.33365426	Eh
Virial Ratio	2.00315542
Dispersion correction	-0.029375535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.87558	57.89204	1.01646
y	-17.90138	18.46999	0.56861
z	-17.94549	15.33994	-2.60555
μ [Debye]			7.25432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.23271743	Eh
Final Single Point Energy	-2511.26209296
CPCM Dielectric	-0.05293352	Eh
Nuclear Repulsion	3851.33181402	Eh
Dispersion correction	-0.029375535	Eh

Report data

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