pyraflufen-ethyl_CONF421_gas

Title:	pyraflufen-ethyl_CONF421_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362794
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_CONF421_gas
Cl	-2.221995	-2.911308	-0.332591
Cl	4.768229	-1.799765	0.854401
F	-0.134645	-2.306007	1.769963
F	-6.385698	-1.217478	-0.261852
F	-5.340395	0.134874	1.069447
O	3.769143	0.204165	-1.094400
O	-4.411007	-0.543924	-0.835654
O	2.759847	2.670959	-1.318503
O	4.066419	3.466359	0.321329
N	-2.582160	0.902994	-0.540808
N	-1.278250	0.869937	-0.303733
C	-0.949887	-0.402873	-0.156536
C	0.444569	-0.771743	0.088147
C	-2.086906	-1.214644	-0.323711
C	-3.110308	-0.332148	-0.562574
C	1.465167	-0.128570	-0.605979
C	0.810492	-1.707195	1.044213
C	2.800513	-0.410851	-0.369856
C	2.128630	-2.028489	1.293713
C	3.121886	-1.379310	0.581009
C	-3.268571	2.156468	-0.740485
C	4.451480	1.250672	-0.448361
C	-5.191765	-0.912903	0.235383
C	3.728715	2.586992	-0.421558
C	1.999851	3.884640	-1.376233
C	0.940934	3.950991	-0.296107
H	1.211666	0.600373	-1.361549
H	2.376080	-2.769122	2.041378
H	-2.527440	2.944840	-0.658346
H	-4.035354	2.306363	0.016323
H	-3.727872	2.195298	-1.726689
H	4.721125	1.005972	0.582921
H	5.388537	1.396497	-0.991838
H	-4.783146	-1.756508	0.797791
H	1.542006	3.868239	-2.364490
H	2.667240	4.746575	-1.325860
H	0.320709	4.833921	-0.459009
H	0.293337	3.073712	-0.313529
H	1.382721	4.038113	0.694978

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	1.702057
Cl2	C20	1.721038
F3	C17	1.333631
F4	C23	1.328715
F5	C23	1.347438
O6	C22	1.406459
O6	C18	1.357001
O7	C15	1.345823
O7	C23	1.375808
O8	C25	1.433160
O8	C24	1.322976
O9	C24	1.199671
N10	C15	1.343499
N10	C21	1.442993
N10	N11	1.325699
N11	C12	1.322700
C12	C13	1.463025
C12	C14	1.407029
C13	C17	1.386734
C13	C16	1.391798
C14	C15	1.372300
C16	C18	1.385130
C16	H27	1.080049
C17	C19	1.379481
C18	C20	1.394754
C19	C20	1.384174
C19	H28	1.081097
C21	H31	1.088606
C21	H29	1.085151
C21	H30	1.087742
C22	H33	1.093027
C22	C24	1.519493
C22	H32	1.093677
C23	H34	1.093134
C25	H36	1.091273
C25	H35	1.089286
C25	C26	1.514061
C26	H39	1.088584
C26	H37	1.091229
C26	H38	1.090552

Total SCF energy

	Value	Units
Total Energy	-2209.90299349	Eh
Nuclear Repulsion	2769.16085836	Eh
Electronic Energy	-4979.06385185	Eh
One Electron Energy	-8549.06239061	Eh
Two Electron Energy	3569.99853875	Eh
Potential Energy	-4413.69932812	Eh
Kinetic Energy	2203.79633463	Eh
Virial Ratio	2.00277097
Dispersion correction	-0.021200129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.13716	-13.00693	-0.86977
y	34.94157	-34.38997	0.55160
z	-7.54485	7.16732	-0.37752
μ [Debye]			2.78820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90299349	Eh
Final Single Point Energy	-2209.92419362
Nuclear Repulsion	2769.16085836	Eh
Dispersion correction	-0.021200129	Eh

Report data

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