flufenacet_CONF14_gas

Title:	flufenacet_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367692
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_CONF14_gas
S	2.527206	2.134445	0.925575
F	-2.285689	-5.442448	1.402045
F	4.787416	0.625209	-1.883340
F	4.083876	2.652812	-2.068307
F	5.216273	2.074833	-0.336275
O	0.256573	1.161299	1.819666
O	-1.589303	1.911832	0.052891
N	-2.585501	-0.128412	-0.036825
N	1.170280	0.221676	-0.090859
N	2.250223	0.353701	-0.876322
C	-3.458283	0.257952	-1.157031
C	-2.515780	-1.498718	0.329698
C	-4.897997	-0.171488	-0.915900
C	-2.927681	-0.267325	-2.484208
C	-1.698918	0.778793	0.457201
C	-0.863381	0.308872	1.652035
C	-3.387050	-2.019282	1.279112
C	-1.565550	-2.332140	-0.254536
C	-3.318521	-3.354357	1.646282
C	-1.483331	-3.666427	0.105799
C	-2.364930	-4.157382	1.050682
C	1.167286	1.073905	0.882091
C	3.042076	1.284747	-0.489616
C	4.296845	1.653920	-1.211417
H	-3.424767	1.346142	-1.181761
H	-5.277716	0.214753	0.030495
H	-5.531174	0.224785	-1.709911
H	-5.013245	-1.256104	-0.918507
H	-3.537681	0.111183	-3.305053
H	-2.958852	-1.357083	-2.531102
H	-1.901951	0.059201	-2.654440
H	-1.450856	0.415764	2.565028
H	-0.539433	-0.728289	1.574681
H	-4.120970	-1.371725	1.740421
H	-0.864020	-1.919850	-0.968027
H	-3.990887	-3.764134	2.387606
H	-0.740074	-4.316737	-0.334989

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	1.725114
S1	C23	1.729116
F2	C21	1.334590
F3	C24	1.323022
F4	C24	1.333192
F5	C24	1.337307
O6	C22	1.309993
O6	C16	1.417402
O7	C15	1.207998
N8	C15	1.361291
N8	C11	1.471695
N8	C12	1.420190
N9	N10	1.341887
N9	C22	1.293420
N10	C23	1.281959
C11	C14	1.522778
C11	C13	1.521624
C11	H25	1.088987
C12	C17	1.389779
C12	C18	1.392429
C13	H26	1.090427
C13	H27	1.090137
C13	H28	1.090725
C14	H31	1.089826
C14	H29	1.090484
C14	H30	1.091212
C15	C16	1.531854
C16	H33	1.089325
C16	H32	1.090921
C17	C19	1.386339
C17	H34	1.082023
C18	H35	1.082218
C18	C20	1.384530
C19	H36	1.081459
C19	C21	1.381638
C20	H37	1.081493
C20	C21	1.382410
C23	C24	1.493898

Total SCF energy

	Value	Units
Total Energy	-1653.72992910	Eh
Nuclear Repulsion	2291.89591303	Eh
Electronic Energy	-3945.62584213	Eh
One Electron Energy	-6829.82957978	Eh
Two Electron Energy	2884.20373765	Eh
Potential Energy	-3302.17358689	Eh
Kinetic Energy	1648.44365780	Eh
Virial Ratio	2.00320683
Dispersion correction	-0.019002937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.31696	46.95712	-1.35984
y	-10.67343	10.07337	-0.60006
z	-2.21672	3.07105	0.85433
μ [Debye]			4.35763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.7299291	Eh
Final Single Point Energy	-1653.74893203
Nuclear Repulsion	2291.89591303	Eh
Dispersion correction	-0.019002937	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License