saflufenacil_CONF154_octanol

Title:	saflufenacil_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/467331
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_CONF154_octanol
Cl	-3.066943	-2.656712	-1.980056
S	-3.089009	0.678086	0.695616
F	1.766903	-3.062664	-0.682212
F	6.535990	1.705897	-0.259012
F	5.760971	2.015484	1.714258
F	6.727079	0.155403	1.203938
O	-1.891051	1.339249	1.218932
O	-3.241425	-0.735646	1.046132
O	-2.735055	0.504385	-3.007940
O	1.718699	-0.935385	1.706125
O	2.603417	0.114238	-2.602412
N	-4.371745	1.479173	1.384661
N	-3.283361	0.954241	-0.876975
N	2.156125	-0.381440	-0.436062
N	3.751704	-0.017531	1.252873
C	-5.708093	0.876200	1.228283
C	-6.495496	1.417326	0.039889
C	-6.488835	1.031855	2.526272
C	-4.312992	2.929396	1.287268
C	0.885191	-0.902157	-0.802574
C	-1.423062	-0.588663	-1.422699
C	-2.551669	0.340317	-1.803551
C	-0.190410	-0.069675	-1.050511
C	2.493899	-0.471497	0.903035
C	4.574356	0.544189	0.307251
C	2.969377	0.116041	-1.447185
C	0.721519	-2.269413	-0.923281
C	4.238555	0.624574	-0.988272
C	-1.547600	-1.967459	-1.530237
C	-0.488782	-2.824383	-1.276697
C	4.129606	-0.160594	2.661496
C	5.910969	1.107849	0.748926
H	-5.555417	-0.191498	1.071814
H	-7.414956	0.842517	-0.081409
H	-6.783542	2.461452	0.177069
H	-5.927980	1.336323	-0.886315
H	-6.696578	2.078184	2.759289
H	-5.946285	0.597898	3.366537
H	-7.450543	0.522187	2.448647
H	-4.407457	3.304717	0.264367
H	-3.382795	3.302006	1.709263
H	-5.121624	3.354175	1.880205
H	-0.059141	1.000576	-0.960256
H	4.889468	1.063393	-1.727304
H	-0.596427	-3.898041	-1.354604
H	3.407905	-0.804856	3.147357
H	4.122713	0.798173	3.173480
H	5.100926	-0.635225	2.755366

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	1.727950
S2	N13	1.608439
S2	O8	1.464490
S2	O7	1.464957
S2	N12	1.661907
F3	C27	1.334237
F4	C32	1.328251
F5	C32	1.333479
F6	C32	1.334251
O9	C22	1.229269
O10	C24	1.208752
O11	C26	1.211808
N12	C19	1.454677
N12	C16	1.474400
N13	C22	1.330721
N14	C24	1.383973
N14	C20	1.421531
N14	C26	1.389689
N15	C25	1.373494
N15	C31	1.465434
N15	C24	1.382225
C16	H33	1.089849
C16	C17	1.524828
C16	C18	1.522682
C17	H36	1.089261
C17	H35	1.091782
C17	H34	1.091112
C18	H37	1.091906
C18	H38	1.090286
C18	H39	1.091178
C19	H42	1.088989
C19	H41	1.087283
C19	H40	1.093671
C20	C27	1.382298
C20	C23	1.382540
C21	C22	1.510565
C21	C29	1.388579
C21	C23	1.388274
C23	H43	1.082042
C25	C32	1.516352
C25	C28	1.340748
C26	C28	1.442227
C27	C30	1.377579
C28	H44	1.078155
C29	C30	1.385531
C30	H45	1.081850
C31	H46	1.082583
C31	H48	1.085149
C31	H47	1.086927

Solvation input


CPCM Dielectric	-0.12231516Eh
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	-2510.75537400	Eh
Nuclear Repulsion	3903.33404706	Eh
Electronic Energy	-6414.08942106	Eh
One Electron Energy	-11253.41236511	Eh
Two Electron Energy	4839.32294405	Eh
Potential Energy	-5013.67561585	Eh
Kinetic Energy	2502.92024185	Eh
Virial Ratio	2.00313040

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-54.84601	60.07577	5.22976
y	17.24140	-17.02091	0.22049
z	17.80967	-14.80929	3.00038
μ [Debye]			15.33554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2510.755374	Eh
Dispersion correction	-0.02922237	Eh
Final Single Point Energy	-2510.78459637	Eh
CPCM Dielectric	-0.12231516	Eh
Nuclear Repulsion	3903.33404706	Eh

Report data

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