flufenacet_CONF81_water

Title:	flufenacet_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367653
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F4N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flufenacet_CONF81_water
S	2.246915	2.685133	0.339495
F	-1.827399	-5.569657	-0.513497
F	5.383751	2.548806	1.150983
F	5.814872	1.212101	-0.483310
F	5.062651	3.197033	-0.868350
O	-0.022205	1.396342	0.288027
O	-2.520938	1.885838	0.372788
N	-3.201685	-0.266520	0.128012
N	1.925490	0.192170	-0.134297
N	3.250233	0.415172	-0.221251
C	-4.639691	0.059353	0.189537
C	-2.830837	-1.631347	-0.039406
C	-5.314781	-0.603563	1.380156
C	-5.345897	-0.285133	-1.112753
C	-2.267984	0.700930	0.219097
C	-0.824719	0.230209	0.109307
C	-2.642253	-2.443605	1.073726
C	-2.675244	-2.163889	-1.314373
C	-2.299621	-3.777789	0.921205
C	-2.332639	-3.496768	-1.482063
C	-2.155201	-4.279209	-0.357876
C	1.268674	1.271148	0.147164
C	3.573024	1.638374	-0.005695
C	4.977897	2.143554	-0.053631
H	-4.692214	1.137078	0.328456
H	-6.346400	-0.256167	1.444314
H	-5.342401	-1.690016	1.286865
H	-4.821040	-0.349266	2.318132
H	-6.378066	0.062816	-1.062492
H	-5.372714	-1.360300	-1.294873
H	-4.874592	0.198939	-1.968124
H	-0.582069	-0.510843	0.873959
H	-0.635343	-0.212522	-0.871728
H	-2.756035	-2.031970	2.067708
H	-2.813740	-1.534745	-2.183509
H	-2.148245	-4.413008	1.783664
H	-2.206043	-3.916007	-2.471228

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C22	1.730116
S1	C23	1.724362
F2	C21	1.340495
F3	C24	1.334182
F4	C24	1.323917
F5	C24	1.334454
O6	C22	1.304563
O6	C16	1.426827
O7	C15	1.221316
N8	C11	1.475751
N8	C12	1.424187
N8	C15	1.347610
N9	N10	1.346193
N9	C22	1.294149
N10	C23	1.283309
C11	H25	1.087910
C11	C14	1.520972
C11	C13	1.520782
C12	C17	1.390823
C12	C18	1.390450
C13	H28	1.090067
C13	H27	1.090801
C13	H26	1.090430
C14	H31	1.090006
C14	H29	1.090398
C14	H30	1.090812
C15	C16	1.522053
C16	H32	1.092122
C16	H33	1.092842
C17	C19	1.385895
C17	H34	1.081846
C18	C20	1.386385
C18	H35	1.081851
C19	H36	1.081783
C19	C21	1.381422
C20	H37	1.081774
C20	C21	1.381121
C23	C24	1.493711

Solvation input


CPCM Dielectric	-0.03662348Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1653.74207799	Eh
Nuclear Repulsion	2211.36976447	Eh
Electronic Energy	-3865.11184246	Eh
One Electron Energy	-6668.20566436	Eh
Two Electron Energy	2803.09382190	Eh
Potential Energy	-3302.11312143	Eh
Kinetic Energy	1648.37104344	Eh
Virial Ratio	2.00325839
Dispersion correction	-0.017349567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.44145	57.10326	-2.33819
y	-15.33920	14.30479	-1.03442
z	0.87157	-0.79244	0.07913
μ [Debye]			6.50194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.74207799	Eh
Final Single Point Energy	-1653.75942756
CPCM Dielectric	-0.03662348	Eh
Nuclear Repulsion	2211.36976447	Eh
Dispersion correction	-0.017349567	Eh

Report data

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