flufenacet_CONF41_gas

Title:	flufenacet_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367687
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_CONF41_gas
S	2.221167	2.718173	-0.521205
F	-2.284881	-5.052581	-2.735264
F	4.532129	3.136249	1.346078
F	4.736556	1.090055	2.014480
F	5.383305	1.656986	0.041345
O	-0.050571	1.705722	-1.373877
O	-1.563100	1.583346	0.800648
N	-2.372646	-0.488810	0.356148
N	1.301073	0.384738	-0.032214
N	2.487556	0.441658	0.591733
C	-3.087618	-0.624283	1.643028
C	-2.327417	-1.644131	-0.469131
C	-4.179958	0.422212	1.822206
C	-2.133011	-0.684264	2.829075
C	-1.664259	0.631048	0.063178
C	-1.030116	0.681940	-1.332387
C	-1.216144	-2.481947	-0.452142
C	-3.421430	-1.975505	-1.259683
C	-1.192401	-3.632041	-1.224725
C	-3.414984	-3.129001	-2.027651
C	-2.297261	-3.940771	-1.996497
C	1.023573	1.482479	-0.657032
C	3.085516	1.565175	0.435938
C	4.449580	1.855192	0.974906
H	-3.580226	-1.596031	1.569291
H	-4.783234	0.166374	2.693961
H	-3.772904	1.418409	1.974685
H	-4.845780	0.447910	0.958630
H	-2.689401	-0.935029	3.733024
H	-1.631486	0.266457	2.992396
H	-1.374176	-1.453846	2.685172
H	-0.598545	-0.266820	-1.648833
H	-1.787613	0.971716	-2.062373
H	-0.357359	-2.213405	0.150718
H	-4.286745	-1.325368	-1.273043
H	-0.329193	-4.283672	-1.223946
H	-4.262663	-3.393725	-2.644912

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	C23	1.729921
S1	C22	1.726158
F2	C21	1.334935
F3	C24	1.336297
F4	C24	1.322310
F5	C24	1.335164
O6	C22	1.310530
O6	C16	1.417519
O7	C15	1.208705
N8	C11	1.478377
N8	C15	1.357102
N8	C12	1.420527
N9	N10	1.341749
N9	C22	1.293228
N10	C23	1.282232
C11	C14	1.523673
C11	C13	1.523307
C11	H25	1.091968
C12	C18	1.389837
C12	C17	1.391816
C13	H27	1.086900
C13	H26	1.090574
C13	H28	1.090753
C14	H30	1.087231
C14	H29	1.090677
C14	H31	1.090319
C15	C16	1.533730
C16	H32	1.089283
C16	H33	1.091170
C17	H34	1.083082
C17	C19	1.385700
C18	H35	1.082417
C18	C20	1.385774
C19	H36	1.081551
C19	C21	1.382629
C20	C21	1.381755
C20	H37	1.081503
C23	C24	1.495081

Total SCF energy

	Value	Units
Total Energy	-1653.72797911	Eh
Nuclear Repulsion	2284.09391684	Eh
Electronic Energy	-3937.82189596	Eh
One Electron Energy	-6814.30322055	Eh
Two Electron Energy	2876.48132460	Eh
Potential Energy	-3302.14790076	Eh
Kinetic Energy	1648.41992165	Eh
Virial Ratio	2.00322009
Dispersion correction	-0.018690373	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.04164	43.54699	-1.49465
y	-12.47894	12.04017	-0.43877
z	7.09693	-7.85861	-0.76169
μ [Debye]			4.40741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.72797911	Eh
Final Single Point Energy	-1653.74666949
Nuclear Repulsion	2284.09391684	Eh
Dispersion correction	-0.018690373	Eh

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