saflufenacil_CONF131_octanol

Title:	saflufenacil_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362516
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_CONF131_octanol
Cl	-3.278843	2.443851	-0.030607
S	-4.530729	-1.729871	0.843233
F	1.598108	3.459932	0.405143
F	7.184648	0.536388	-0.480145
F	6.991106	-0.130742	1.543675
F	6.634483	-1.510634	-0.054032
O	-5.449288	-1.205511	1.832912
O	-3.907276	-3.016532	1.051307
O	-2.080643	-1.447750	-0.812454
O	2.428177	0.797733	-1.960014
O	2.383209	1.017616	2.551943
N	-5.189000	-1.695633	-0.624176
N	-3.320371	-0.538558	0.840439
N	2.401587	0.844627	0.295617
N	4.338877	0.212121	-0.874947
C	-4.972388	-2.780539	-1.606758
C	-4.641559	-2.221071	-2.981590
C	-6.186477	-3.695062	-1.643543
C	-5.901468	-0.494632	-1.033497
C	1.028668	1.201433	0.249091
C	-1.298650	0.579116	0.112039
C	-2.264609	-0.553947	-0.015395
C	0.048901	0.236186	0.152982
C	3.024857	0.632816	-0.921929
C	5.000938	0.144187	0.326071
C	3.010850	0.776909	1.543574
C	0.653800	2.532710	0.297348
C	4.402151	0.404618	1.498564
C	-1.637571	1.930412	0.130567
C	-0.667973	2.915553	0.226395
C	4.963633	-0.045702	-2.176696
C	6.467204	-0.242979	0.329612
H	-4.113123	-3.358260	-1.273614
H	-3.802432	-1.527064	-2.950641
H	-4.361684	-3.045761	-3.637625
H	-5.491748	-1.716114	-3.442184
H	-6.028915	-4.501298	-2.361378
H	-7.087672	-3.156816	-1.943719
H	-6.368139	-4.148708	-0.668706
H	-6.241405	0.073697	-0.171255
H	-6.789553	-0.777481	-1.596702
H	-5.281830	0.154528	-1.653067
H	-3.399847	0.167460	1.563566
H	0.340310	-0.805791	0.119241
H	4.926860	0.347003	2.438630
H	-0.930622	3.964962	0.234885
H	5.414216	0.858742	-2.581297
H	4.202694	-0.394306	-2.865714
H	5.704899	-0.832133	-2.108011

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	1.727244
S2	O8	1.444813
S2	N12	1.608658
S2	N13	1.698294
S2	O7	1.448506
F3	C27	1.327809
F4	C32	1.333359
F5	C32	1.327034
F6	C32	1.334958
O9	C22	1.211623
O10	C24	1.208654
O11	C26	1.211892
N12	C16	1.479665
N12	C19	1.455183
N13	C22	1.359162
N13	H43	1.013751
N14	C20	1.419289
N14	C26	1.390390
N14	C24	1.384105
N15	C31	1.466746
N15	C25	1.373093
N15	C24	1.380522
C16	H33	1.087696
C16	C17	1.520729
C16	C18	1.520433
C17	H34	1.089375
C17	H36	1.090848
C17	H35	1.090333
C18	H38	1.091772
C18	H37	1.090931
C18	H39	1.090460
C19	H42	1.090517
C19	H40	1.087206
C19	H41	1.088990
C20	C27	1.383891
C20	C23	1.378725
C21	C23	1.391104
C21	C29	1.393274
C21	C22	1.494372
C23	H44	1.082485
C25	C32	1.516524
C25	C28	1.342054
C26	C28	1.440953
C27	C30	1.377929
C28	H45	1.078129
C29	C30	1.385571
C30	H46	1.081811
C31	H49	1.082897
C31	H48	1.084112
C31	H47	1.088460

Solvation input


CPCM Dielectric	-0.04989777Eh
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	-2511.23189860	Eh
Nuclear Repulsion	3830.55904789	Eh
Electronic Energy	-6341.79094648	Eh
One Electron Energy	-11075.58916326	Eh
Two Electron Energy	4733.79821678	Eh
Potential Energy	-5014.53541415	Eh
Kinetic Energy	2503.30351555	Eh
Virial Ratio	2.00316717
Dispersion correction	-0.029301607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.35099	54.53813	1.18714
y	-22.90237	24.09308	1.19072
z	-22.76175	20.67901	-2.08274
μ [Debye]			6.80371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.2318986	Eh
Final Single Point Energy	-2511.2612002
CPCM Dielectric	-0.04989777	Eh
Nuclear Repulsion	3830.55904789	Eh
Dispersion correction	-0.029301607	Eh

Report data

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