saflufenacil_CONF204_octanol

Title:	saflufenacil_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467338
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_CONF204_octanol
Cl	-3.062211	-2.502856	-0.684543
S	-4.289264	1.804060	-0.586994
F	1.899674	-2.974536	-1.121476
F	6.600734	2.037530	-0.620815
F	6.499576	1.607771	1.473645
F	7.311402	0.152575	0.101474
O	-4.974791	1.799631	-1.878817
O	-3.764161	3.092236	-0.133804
O	-2.365643	0.859240	1.442693
O	2.813936	-1.823755	1.578242
O	2.110799	0.877398	-1.982407
N	-5.422780	1.347422	0.533476
N	-3.141606	0.671239	-0.737591
N	2.456031	-0.449007	-0.173593
N	4.542723	-0.498516	0.913493
C	-6.109321	0.070846	0.305990
C	-7.607381	0.297805	0.154004
C	-5.804313	-0.955291	1.390365
C	-5.422928	1.895070	1.873151
C	1.123309	-0.935644	-0.268024
C	-1.258891	-0.566925	-0.066267
C	-2.355565	0.403546	0.297776
C	0.053670	-0.139004	0.094012
C	3.248871	-0.980142	0.829025
C	4.970062	0.496486	0.067567
C	2.857707	0.504668	-1.104609
C	0.873087	-2.202694	-0.763255
C	4.197500	0.998407	-0.905988
C	-1.467028	-1.856323	-0.543210
C	-0.409982	-2.687338	-0.884984
C	5.421741	-1.135876	1.898525
C	6.359539	1.072962	0.259250
H	-5.739535	-0.336520	-0.636648
H	-8.120788	-0.642435	-0.055072
H	-8.046732	0.715365	1.062426
H	-7.813515	0.982686	-0.669039
H	-4.732076	-1.077896	1.541824
H	-6.210135	-1.926497	1.103530
H	-6.254529	-0.686663	2.347822
H	-5.075963	2.923945	1.862680
H	-4.811061	1.335019	2.582757
H	-6.447654	1.911018	2.247832
H	0.246452	0.850646	0.489603
H	4.533080	1.783351	-1.564384
H	-0.577051	-3.692659	-1.248111
H	5.822112	-0.410650	2.600445
H	6.227990	-1.673556	1.406594
H	4.841695	-1.852096	2.466232

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	1.727017
S2	N13	1.619593
S2	O7	1.462455
S2	O8	1.463049
S2	N12	1.657960
F3	C27	1.333395
F4	C32	1.327811
F5	C32	1.334311
F6	C32	1.333435
O9	C22	1.232312
O10	C24	1.209205
O11	C26	1.211333
N12	C19	1.447290
N12	C16	1.467220
N13	C22	1.327217
N14	C24	1.384176
N14	C20	1.421929
N14	C26	1.391988
N15	C24	1.383167
N15	C31	1.466011
N15	C25	1.374132
C16	C18	1.523764
C16	H33	1.091446
C16	C17	1.522759
C17	H34	1.091490
C17	H35	1.092070
C17	H36	1.090391
C18	H37	1.089800
C18	H39	1.091595
C18	H38	1.090966
C19	H40	1.085854
C19	H42	1.091194
C19	H41	1.091595
C20	C27	1.383214
C20	C23	1.381967
C21	C22	1.508985
C21	C29	1.390447
C21	C23	1.389828
C23	H43	1.083081
C25	C32	1.516481
C25	C28	1.340368
C26	C28	1.441622
C27	C30	1.376940
C28	H44	1.078071
C29	C30	1.387351
C30	H45	1.081870
C31	H46	1.085791
C31	H48	1.082458
C31	H47	1.086800

Solvation input


CPCM Dielectric	-0.12162552Eh
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	-2510.75641379	Eh
Nuclear Repulsion	3814.00216017	Eh
Electronic Energy	-6324.75857396	Eh
One Electron Energy	-11073.31754203	Eh
Two Electron Energy	4748.55896807	Eh
Potential Energy	-5013.65960632	Eh
Kinetic Energy	2502.90319253	Eh
Virial Ratio	2.00313764

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-56.05972	63.17703	7.11731
y	0.81272	-4.13886	-3.32615
z	15.79857	-13.68165	2.11692
μ [Debye]			20.68104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.75641379	Eh
Dispersion correction	-0.02907426	Eh
Final Single Point Energy	-2510.78548805	Eh
CPCM Dielectric	-0.12162552	Eh
Nuclear Repulsion	3814.00216017	Eh

Report data

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