pyraflufen-ethyl_CONF151_gas

Title:	pyraflufen-ethyl_CONF151_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362846
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H13Cl2F3N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
pyraflufen-ethyl_CONF151_gas
Cl	-2.149030	-2.725875	-0.579827
Cl	4.765713	-1.977440	1.050982
F	-0.186660	-2.428778	1.724909
F	-6.228532	-1.127213	-0.662084
F	-5.396479	0.034500	0.968406
O	3.971324	0.199642	-0.624648
O	-4.264384	-0.260591	-0.924087
O	2.788378	3.463595	-1.357574
O	3.302804	2.556370	0.633726
N	-2.436157	1.093538	-0.323845
N	-1.147407	0.998167	-0.022015
C	-0.854416	-0.290906	-0.015800
C	0.513189	-0.736758	0.248063
C	-1.992521	-1.045972	-0.351250
C	-2.983266	-0.115220	-0.539171
C	1.579228	-0.055465	-0.337670
C	0.804176	-1.790607	1.095033
C	2.895634	-0.410614	-0.092337
C	2.103914	-2.186489	1.341101
C	3.144692	-1.499534	0.746968
C	-3.061724	2.386345	-0.456015
C	3.774391	1.345339	-1.393587
C	-5.105791	-0.847646	-0.007140
C	3.263541	2.511973	-0.559294
C	2.169073	4.599592	-0.740160
C	0.716771	4.316819	-0.415479
H	1.330620	0.766898	-0.994596
H	2.302930	-3.014322	2.007184
H	-3.053581	2.723891	-1.492025
H	-2.500897	3.088888	0.152910
H	-4.087990	2.347594	-0.102017
H	4.752231	1.608096	-1.803355
H	3.110341	1.170327	-2.247700
H	-4.691378	-1.751377	0.446500
H	2.256484	5.400126	-1.474262
H	2.722203	4.894299	0.152963
H	0.261995	5.209713	0.015462
H	0.156075	4.053874	-1.312883
H	0.609026	3.504937	0.302793

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.702591
Cl2	C20	1.717128
F3	C17	1.336324
F4	C23	1.329533
F5	C23	1.346986
O6	C18	1.346431
O6	C22	1.393797
O7	C15	1.345569
O7	C23	1.376005
O8	C25	1.433607
O8	C24	1.329893
O9	C24	1.194491
N10	C15	1.344169
N10	C21	1.442274
N10	N11	1.327054
N11	C12	1.321965
C12	C13	1.462447
C12	C14	1.406391
C13	C16	1.394160
C13	C17	1.382978
C14	C15	1.372293
C16	C18	1.385368
C16	H27	1.081498
C17	C19	1.380794
C18	C20	1.397215
C19	C20	1.381347
C19	H28	1.081009
C21	H31	1.086296
C21	H29	1.089642
C21	H30	1.085764
C22	H33	1.095947
C22	H32	1.092301
C22	C24	1.522514
C23	H34	1.092821
C25	H36	1.091088
C25	C26	1.514780
C25	H35	1.089679
C26	H39	1.089347
C26	H38	1.090346
C26	H37	1.090775

Total SCF energy

	Value	Units
Total Energy	-2209.90502193	Eh
Nuclear Repulsion	2771.39072014	Eh
Electronic Energy	-4981.29574207	Eh
One Electron Energy	-8553.84777775	Eh
Two Electron Energy	3572.55203569	Eh
Potential Energy	-4413.69472859	Eh
Kinetic Energy	2203.78970666	Eh
Virial Ratio	2.00277491
Dispersion correction	-0.020823508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.50600	-11.13832	-0.63232
y	37.89789	-36.52013	1.37775
z	-8.34100	7.35541	-0.98559
μ [Debye]			4.59596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90502193	Eh
Final Single Point Energy	-2209.92584543
Nuclear Repulsion	2771.39072014	Eh
Dispersion correction	-0.020823508	Eh

Report data

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