flufenacet_CONF8_gas

Title:	flufenacet_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367682
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_CONF8_gas
S	2.354963	2.532641	1.043864
F	-2.198701	-5.306573	1.752834
F	5.237751	2.492034	0.117991
F	4.980199	1.085639	-1.500726
F	4.208266	3.093363	-1.666857
O	0.090921	1.414162	1.769801
O	-1.559629	1.898334	-0.250389
N	-2.481054	-0.176073	-0.248195
N	1.299287	0.425259	0.055819
N	2.448785	0.600350	-0.614623
C	-3.225000	0.079044	-1.493253
C	-2.415944	-1.501517	0.256733
C	-4.618755	-0.528748	-1.446333
C	-2.442346	-0.392227	-2.712616
C	-1.672379	0.801938	0.243717
C	-0.937885	0.465904	1.545504
C	-3.346386	-1.943955	1.189594
C	-1.412920	-2.368183	-0.168853
C	-3.282496	-3.231573	1.698152
C	-1.336334	-3.657072	0.331984
C	-2.274915	-4.069019	1.259453
C	1.107559	1.343714	0.945493
C	3.106217	1.630728	-0.226194
C	4.399660	2.068906	-0.833732
H	-3.326178	1.162112	-1.550333
H	-5.184532	-0.173188	-0.584783
H	-5.167410	-0.237084	-2.342003
H	-4.596834	-1.618732	-1.417916
H	-2.959280	-0.097113	-3.626370
H	-2.341264	-1.478694	-2.732228
H	-1.447386	0.051181	-2.735919
H	-1.621915	0.569937	2.389201
H	-0.531073	-0.544923	1.560026
H	-4.125237	-1.271904	1.525223
H	-0.667027	-2.015436	-0.869250
H	-4.001112	-3.579305	2.427770
H	-0.552530	-4.331245	0.014570

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	1.726048
S1	C23	1.729415
F2	C21	1.334456
F3	C24	1.336866
F4	C24	1.322392
F5	C24	1.334257
O6	C22	1.310725
O6	C16	1.417019
O7	C15	1.207865
N8	C11	1.472654
N8	C15	1.361043
N8	C12	1.419857
N9	N10	1.342198
N9	C22	1.292996
N10	C23	1.282487
C11	C13	1.521238
C11	H25	1.089280
C11	C14	1.523644
C12	C17	1.389857
C12	C18	1.392225
C13	H26	1.090319
C13	H27	1.090099
C13	H28	1.090575
C14	H29	1.090532
C14	H30	1.091335
C14	H31	1.089541
C15	C16	1.532008
C16	H32	1.091121
C16	H33	1.089715
C17	C19	1.385884
C17	H34	1.082085
C18	H35	1.082286
C18	C20	1.384896
C19	C21	1.381663
C19	H36	1.081512
C20	H37	1.081485
C20	C21	1.382329
C23	C24	1.494690

Total SCF energy

	Value	Units
Total Energy	-1653.73008510	Eh
Nuclear Repulsion	2286.98902237	Eh
Electronic Energy	-3940.71910747	Eh
One Electron Energy	-6820.02793931	Eh
Two Electron Energy	2879.30883184	Eh
Potential Energy	-3302.16136524	Eh
Kinetic Energy	1648.43128014	Eh
Virial Ratio	2.00321445
Dispersion correction	-0.018927199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.72519	45.23702	-1.48817
y	-14.53867	13.88022	-0.65845
z	-6.75138	7.49758	0.74621
μ [Debye]			4.55047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.7300851	Eh
Final Single Point Energy	-1653.7490123
Nuclear Repulsion	2286.98902237	Eh
Dispersion correction	-0.018927199	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License