flufenacet_CONF9_gas

Title:	flufenacet_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367681
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_CONF9_gas
S	2.514543	2.121555	1.017094
F	-2.314801	-5.461440	1.190287
F	5.204355	2.097580	-0.235376
F	4.797350	0.651265	-1.790817
F	4.081417	2.674715	-1.974011
O	0.237674	1.137393	1.883447
O	-1.583777	1.938267	0.112849
N	-2.589404	-0.091823	-0.035076
N	1.160448	0.227663	-0.037398
N	2.245010	0.370608	-0.814653
C	-3.424974	0.333792	-1.171161
C	-2.519037	-1.475156	0.280239
C	-4.828418	-0.245699	-1.079576
C	-2.762676	0.003519	-2.502388
C	-1.704419	0.797520	0.492284
C	-0.889460	0.299561	1.689650
C	-3.394469	-2.029319	1.206725
C	-1.569863	-2.288137	-0.333449
C	-3.333172	-3.378176	1.520213
C	-1.496637	-3.637205	-0.028432
C	-2.383635	-4.161931	0.892960
C	1.153072	1.064084	0.949176
C	3.035721	1.294607	-0.408761
C	4.294220	1.674043	-1.119192
H	-3.496674	1.417293	-1.084747
H	-5.304489	0.002301	-0.130483
H	-5.442904	0.176376	-1.874834
H	-4.840487	-1.329698	-1.198110
H	-3.349327	0.415442	-3.324329
H	-2.691331	-1.073790	-2.661030
H	-1.762493	0.431711	-2.560500
H	-1.486407	0.399684	2.597331
H	-0.576595	-0.740143	1.599439
H	-4.127671	-1.397263	1.690043
H	-0.862228	-1.850512	-1.025364
H	-4.009155	-3.814446	2.242985
H	-0.755540	-4.272827	-0.493571

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	1.725242
S1	C23	1.728737
F2	C21	1.334865
F3	C24	1.337483
F4	C24	1.322987
F5	C24	1.333171
O6	C22	1.310034
O6	C16	1.417727
O7	C15	1.208234
N8	C15	1.360970
N8	C11	1.473097
N8	C12	1.420558
N9	N10	1.341951
N9	C22	1.293438
N10	C23	1.282087
C11	C13	1.521135
C11	H25	1.089304
C11	C14	1.523117
C12	C17	1.389912
C12	C18	1.392294
C13	H26	1.090378
C13	H27	1.090035
C13	H28	1.090527
C14	H31	1.089537
C14	H29	1.090609
C14	H30	1.091262
C15	C16	1.531603
C16	H33	1.089498
C16	H32	1.090988
C17	C19	1.386163
C17	H34	1.081978
C18	H35	1.082132
C18	C20	1.385057
C19	H36	1.081519
C19	C21	1.381788
C20	H37	1.081478
C20	C21	1.382413
C23	C24	1.494156

Total SCF energy

	Value	Units
Total Energy	-1653.72989761	Eh
Nuclear Repulsion	2295.05810695	Eh
Electronic Energy	-3948.78800456	Eh
One Electron Energy	-6836.16947089	Eh
Two Electron Energy	2887.38146633	Eh
Potential Energy	-3302.16655823	Eh
Kinetic Energy	1648.43666062	Eh
Virial Ratio	2.00321106
Dispersion correction	-0.019121664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.70164	46.34660	-1.35504
y	-10.20986	9.61229	-0.59757
z	-3.17253	3.99741	0.82488
μ [Debye]			4.30882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.72989761	Eh
Final Single Point Energy	-1653.74901927
Nuclear Repulsion	2295.05810695	Eh
Dispersion correction	-0.019121664	Eh

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