saflufenacil_CONF147_octanol

Title:	saflufenacil_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467326
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_CONF147_octanol
Cl	-3.119472	-3.305484	-1.294792
S	-3.029941	0.546888	0.708910
F	1.779709	-3.344065	-0.204952
F	6.087101	2.082056	-0.799686
F	5.299426	2.565551	1.131675
F	6.573859	0.844181	0.875380
O	-1.845486	1.360592	0.997787
O	-3.063412	-0.775389	1.335957
O	-2.978510	-0.389860	-2.898065
O	1.689920	-0.729366	1.764156
O	2.494190	-0.593002	-2.684764
N	-4.320114	1.384961	1.334811
N	-3.354449	0.492289	-0.866339
N	2.077288	-0.627626	-0.457577
N	3.626593	0.244013	1.082070
C	-4.412331	2.822577	1.017387
C	-4.811429	3.592727	2.269594
C	-5.342103	3.138105	-0.149453
C	-5.576621	0.654609	1.370476
C	0.823764	-1.261603	-0.679347
C	-1.521062	-1.128649	-1.232862
C	-2.695134	-0.303268	-1.705122
C	-0.291863	-0.519644	-1.023748
C	2.418394	-0.389288	0.861687
C	4.367225	0.710956	0.024609
C	2.844085	-0.286571	-1.565850
C	0.702358	-2.630824	-0.538601
C	4.034239	0.466705	-1.251688
C	-1.604013	-2.505900	-1.075611
C	-0.503680	-3.271648	-0.724937
C	3.997311	0.432309	2.487245
C	5.593494	1.554862	0.313741
H	-3.410745	3.153304	0.742689
H	-4.101973	3.421145	3.079621
H	-4.830929	4.664118	2.063020
H	-5.805891	3.313277	2.624275
H	-5.078220	2.564183	-1.036985
H	-5.264805	4.196850	-0.401843
H	-6.388389	2.940560	0.090815
H	-5.468447	-0.262829	1.944319
H	-5.970326	0.403692	0.380788
H	-6.319663	1.263015	1.884097
H	-0.194836	0.552406	-1.134407
H	4.620711	0.829122	-2.081128
H	-0.577179	-4.343152	-0.595563
H	3.568596	-0.372962	3.070857
H	3.622646	1.377341	2.872864
H	5.070357	0.375459	2.617587

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	1.727423
S2	O7	1.465775
S2	O8	1.463805
S2	N13	1.609253
S2	N12	1.660923
F3	C27	1.334436
F4	C32	1.327140
F5	C32	1.333036
F6	C32	1.334774
O9	C22	1.229192
O10	C24	1.208626
O11	C26	1.211732
N12	C16	1.475128
N12	C19	1.453787
N13	C22	1.330851
N14	C24	1.383335
N14	C20	1.422122
N14	C26	1.390167
N15	C31	1.465402
N15	C25	1.372878
N15	C24	1.381804
C16	C17	1.523297
C16	H33	1.089960
C16	C18	1.524975
C17	H34	1.090372
C17	H35	1.091298
C17	H36	1.092175
C18	H38	1.091154
C18	H39	1.091543
C18	H37	1.089373
C19	H41	1.094278
C19	H40	1.087515
C19	H42	1.089071
C20	C27	1.381780
C20	C23	1.383379
C21	C22	1.510870
C21	C29	1.388679
C21	C23	1.387640
C23	H43	1.082105
C25	C32	1.516414
C25	C28	1.341444
C26	C28	1.443118
C27	C30	1.378370
C28	H44	1.078548
C29	C30	1.385668
C30	H45	1.081786
C31	H48	1.082427
C31	H47	1.087272
C31	H46	1.082987

Solvation input


CPCM Dielectric	-0.12239099Eh
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	-2510.75577106	Eh
Nuclear Repulsion	3915.47782443	Eh
Electronic Energy	-6426.23359548	Eh
One Electron Energy	-11277.73831644	Eh
Two Electron Energy	4851.50472096	Eh
Potential Energy	-5013.66135795	Eh
Kinetic Energy	2502.90558689	Eh
Virial Ratio	2.00313643

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-48.75010	54.06638	5.31628
y	25.38632	-23.89773	1.48859
z	16.20957	-13.52894	2.68063
μ [Debye]			15.59938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.75577106	Eh
Dispersion correction	-0.02925948	Eh
Final Single Point Energy	-2510.78503054	Eh
CPCM Dielectric	-0.12239099	Eh
Nuclear Repulsion	3915.47782443	Eh

Report data

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