pyraflufen-ethyl_CONF201_gas

Title:	pyraflufen-ethyl_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362827
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_CONF201_gas
Cl	-2.139298	-0.948064	-1.921467
Cl	4.717459	-1.852246	-0.330908
F	-0.167711	-2.924163	-0.722109
F	-5.350397	-0.311952	-1.766550
F	-6.397765	-0.772366	0.061115
O	3.732730	0.431305	1.078055
O	-4.448727	0.195186	0.191019
O	3.054625	2.403036	-0.540681
O	2.325219	3.701395	1.139560
N	-2.696815	0.170466	1.713017
N	-1.402096	-0.111760	1.811016
C	-1.029788	-0.573456	0.631993
C	0.370941	-0.915643	0.382680
C	-2.118460	-0.566791	-0.261861
C	-3.168500	-0.083467	0.481128
C	1.372104	-0.068621	0.859242
C	0.756406	-2.060565	-0.291511
C	2.715201	-0.338856	0.650723
C	2.086194	-2.358966	-0.515014
C	3.060266	-1.498354	-0.048603
C	-3.422693	0.710846	2.836090
C	3.440646	1.662563	1.669129
C	-5.187285	-0.731447	-0.507392
C	2.862652	2.710576	0.727987
C	2.539952	3.292925	-1.538836
C	3.467211	4.460963	-1.796809
H	1.051987	0.814206	1.396114
H	2.358874	-3.261871	-1.043297
H	-4.264205	0.073897	3.102765
H	-3.790947	1.712717	2.621345
H	-2.730778	0.756299	3.670727
H	2.772169	1.572074	2.531984
H	4.390717	2.045561	2.048504
H	-4.735975	-1.727431	-0.502394
H	1.545297	3.639401	-1.253510
H	2.440754	2.673080	-2.428548
H	4.467534	4.121135	-2.063683
H	3.082665	5.048271	-2.631178
H	3.537724	5.118899	-0.932587

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	1.702967
Cl2	C20	1.717913
F3	C17	1.336117
F4	C23	1.337184
F5	C23	1.337960
O6	C18	1.345781
O6	C22	1.396667
O7	C15	1.341936
O7	C23	1.375462
O8	C25	1.432866
O8	C24	1.319452
O9	C24	1.199979
N10	N11	1.328741
N10	C15	1.343324
N10	C21	1.442291
N11	C12	1.319800
C12	C13	1.463315
C12	C14	1.408626
C13	C16	1.395308
C13	C17	1.383461
C14	C15	1.374125
C16	C18	1.385791
C16	H27	1.081707
C17	C19	1.381062
C18	C20	1.397341
C19	C20	1.380945
C19	H28	1.081053
C21	H31	1.085095
C21	H30	1.088794
C21	H29	1.088560
C22	H32	1.095248
C22	H33	1.092359
C22	C24	1.522549
C23	H34	1.093476
C25	H35	1.091236
C25	C26	1.513497
C25	H36	1.088869
C26	H37	1.089656
C26	H38	1.090403
C26	H39	1.088454

Total SCF energy

	Value	Units
Total Energy	-2209.90320519	Eh
Nuclear Repulsion	2755.81609201	Eh
Electronic Energy	-4965.71929720	Eh
One Electron Energy	-8522.71145843	Eh
Two Electron Energy	3556.99216123	Eh
Potential Energy	-4413.68910380	Eh
Kinetic Energy	2203.78589861	Eh
Virial Ratio	2.00277582
Dispersion correction	-0.019303066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.36563	-17.59278	-0.22715
y	28.76916	-28.39826	0.37091
z	9.60235	-9.20425	0.39810
μ [Debye]			1.49870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90320519	Eh
Final Single Point Energy	-2209.92250826
Nuclear Repulsion	2755.81609201	Eh
Dispersion correction	-0.019303066	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License