fluindapyr_CONF8_gas

Title:	fluindapyr_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422615
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H20F3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
fluindapyr_CONF8_gas
F	4.827579	-1.749255	0.585929
F	-2.262507	1.988563	1.696332
F	-2.570385	0.063797	2.671685
O	-0.918741	-0.766749	-1.778283
N	-0.554150	-0.521978	0.445110
N	-4.897284	-0.115821	-0.971235
N	-4.816262	0.441590	0.226145
C	3.941256	0.656524	-0.967014
C	2.851417	1.465901	-1.711478
C	1.511660	1.249344	-0.984519
C	3.103878	-0.352247	-0.211628
C	1.749467	-0.037440	-0.239537
C	4.904726	0.016677	-1.966816
C	4.726262	1.532460	0.015981
C	1.127157	2.390232	-0.042234
C	0.824473	-0.832339	0.428554
C	3.521055	-1.448998	0.516854
C	1.273471	-1.940977	1.136155
C	2.622963	-2.250031	1.194448
C	-1.336296	-0.523204	-0.665592
C	-2.770662	-0.214404	-0.463315
C	-3.542696	0.389601	0.557032
C	-3.703228	-0.513220	-1.430862
C	-3.165495	0.991465	1.859968
C	-6.169719	-0.183111	-1.645382
H	2.763796	1.085319	-2.731652
H	3.115888	2.522746	-1.791222
H	0.713510	1.126544	-1.717701
H	5.712694	-0.523736	-1.475851
H	4.382326	-0.679318	-2.624324
H	5.358176	0.788236	-2.592561
H	4.068302	2.028288	0.729918
H	5.446631	0.942789	0.583842
H	5.280251	2.305933	-0.519828
H	0.181439	2.192144	0.460767
H	1.014402	3.321363	-0.599622
H	1.883580	2.552506	0.726292
H	0.558962	-2.575523	1.645260
H	2.972983	-3.109454	1.750070
H	-1.000996	-0.504601	1.346427
H	-3.570431	-0.979969	-2.392917
H	-4.041266	1.383412	2.379772
H	-6.088915	-0.858312	-2.493064
H	-6.926066	-0.560210	-0.961628
H	-6.469901	0.801474	-2.001084

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.342360
F2	C24	1.355127
F3	C24	1.368798
O4	C20	1.213156
N5	C20	1.358460
N5	C16	1.413223
N5	H40	1.006154
N6	C25	1.441559
N6	N7	1.323250
N6	C23	1.339758
N7	C22	1.316875
C8	C11	1.513086
C8	C13	1.528817
C8	C9	1.548246
C8	C14	1.532898
C9	H27	1.092349
C9	C10	1.539583
C9	H26	1.092371
C10	C15	1.528846
C10	C12	1.505777
C10	H28	1.090724
C11	C17	1.381154
C11	C12	1.390795
C12	C16	1.390620
C13	H31	1.092006
C13	H30	1.090700
C13	H29	1.088993
C14	H33	1.090463
C14	H32	1.090166
C14	H34	1.091905
C15	H36	1.091055
C15	H37	1.090477
C15	H35	1.089326
C16	C18	1.389740
C17	C19	1.381071
C18	C19	1.385655
C18	H38	1.082756
C19	H39	1.081590
C20	C21	1.481107
C21	C23	1.376633
C21	C22	1.414909
C22	C24	1.483969
C23	H41	1.077515
C24	H42	1.091235
C25	H45	1.089055
C25	H44	1.087099
C25	H43	1.086734

Total SCF energy

	Value	Units
Total Energy	-1237.12465170	Eh
Nuclear Repulsion	2293.53470697	Eh
Electronic Energy	-3530.65935867	Eh
One Electron Energy	-6251.00977476	Eh
Two Electron Energy	2720.35041609	Eh
Potential Energy	-2469.31167927	Eh
Kinetic Energy	1232.18702757	Eh
Virial Ratio	2.00400720
Dispersion correction	-0.023871030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.58600	-16.51540	-1.92940
y	9.95796	-9.90323	0.05473
z	-15.84629	15.56545	-0.28084
μ [Debye]			4.95779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1237.1246517	Eh
Final Single Point Energy	-1237.14852273
Nuclear Repulsion	2293.53470697	Eh
Dispersion correction	-0.023871030	Eh

Report data

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