flufenacet_CONF10_octanol

Title:	flufenacet_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/263214
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F4N3O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

37
flufenacet_CONF10_octanol
S	2.517429	2.167231	1.201272
F	-2.853000	-5.617108	1.064723
F	3.967064	3.662014	-1.208050
F	5.316247	2.233934	-0.344672
F	4.400461	1.827496	-2.256738
O	0.439010	0.747254	1.958144
O	-1.371342	1.743147	0.327892
N	-2.387927	-0.243524	-0.083860
N	1.370600	0.304190	-0.118854
N	2.367808	0.742367	-0.902375
C	-3.240687	0.297516	-1.159307
C	-2.492232	-1.628181	0.225549
C	-4.718363	0.090626	-0.867316
C	-2.846992	-0.274708	-2.513446
C	-1.505763	0.552728	0.552196
C	-0.651993	-0.110126	1.633395
C	-3.393641	-2.060187	1.191461
C	-1.707768	-2.558544	-0.448837
C	-3.520554	-3.410089	1.482456
C	-1.821609	-3.910160	-0.165929
C	-2.732242	-4.310374	0.793264
C	1.308840	0.946997	1.001820
C	3.047382	1.692979	-0.372431
C	4.195515	2.355079	-1.059474
H	-3.046992	1.368358	-1.173730
H	-5.003252	-0.962467	-0.886647
H	-4.999444	0.507688	0.100376
H	-5.308741	0.600641	-1.629727
H	-1.785596	-0.126770	-2.716843
H	-3.407768	0.232733	-3.299642
H	-3.068942	-1.340268	-2.592499
H	-1.226589	-0.211549	2.554784
H	-0.283870	-1.095894	1.349806
H	-4.001111	-1.339336	1.723165
H	-0.990181	-2.224817	-1.187276
H	-4.222032	-3.751988	2.232298
H	-1.209887	-4.638138	-0.682704

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	1.729000
S1	C23	1.726936
F2	C21	1.340084
F3	C24	1.335044
F4	C24	1.334788
F5	C24	1.324307
O6	C16	1.425079
O6	C22	1.308074
O7	C15	1.218802
N8	C11	1.475300
N8	C12	1.422634
N8	C15	1.347886
N9	N10	1.341763
N9	C22	1.293416
N10	C23	1.283092
C11	C14	1.521883
C11	C13	1.520391
C11	H25	1.088314
C12	C18	1.391314
C12	C17	1.390019
C13	H26	1.091119
C13	H28	1.090840
C13	H27	1.090585
C14	H31	1.091297
C14	H30	1.090903
C14	H29	1.090788
C15	C16	1.528820
C16	H32	1.090598
C16	H33	1.089805
C17	C19	1.386730
C17	H34	1.082292
C18	C20	1.385591
C18	H35	1.082403
C19	C21	1.380918
C19	H36	1.082233
C20	C21	1.381838
C20	H37	1.082226
C23	C24	1.492854

Solvation input


CPCM Dielectric	-0.02694337Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
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	-1653.74795728	Eh
Nuclear Repulsion	2279.43058072	Eh
Electronic Energy	-3933.17853800	Eh
One Electron Energy	-6805.23476118	Eh
Two Electron Energy	2872.05622319	Eh
Potential Energy	-3302.13622164	Eh
Kinetic Energy	1648.38826436	Eh
Virial Ratio	2.00325147
Dispersion correction	-0.018681863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.52928	44.69941	-1.82986
y	-14.13945	12.90317	-1.23628
z	-3.39950	4.52518	1.12568
μ [Debye]			6.30035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.74795728	Eh
CPCM Dielectric	-0.02694337	Eh
Nuclear Repulsion	2279.43058072	Eh
Dispersion correction	-0.018681863	Eh

Report data

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