pyraflufen-ethyl_CONF81_gas

Title:	pyraflufen-ethyl_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362779
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_CONF81_gas
Cl	-2.294982	-2.549535	1.178069
Cl	4.751121	-1.457575	0.730171
F	0.157753	-2.985087	-0.592293
F	-5.304044	1.146598	0.805285
F	-4.767384	-0.570880	1.990077
O	3.427966	1.053806	1.041711
O	-4.577007	-0.690732	-0.236213
O	3.182266	2.419009	-1.202202
O	2.060424	4.093258	-0.221278
N	-2.734718	0.608543	-0.962045
N	-1.410563	0.605799	-0.924024
C	-1.054829	-0.456224	-0.221778
C	0.361617	-0.728166	0.029279
C	-2.195377	-1.154507	0.214787
C	-3.251124	-0.432411	-0.280201
C	1.204408	0.310644	0.425329
C	0.919918	-1.979768	-0.156446
C	2.558185	0.107181	0.642929
C	2.262988	-2.218379	0.060403
C	3.077534	-1.177497	0.460721
C	-3.432798	1.657837	-1.662802
C	2.985545	2.373824	1.150184
C	-5.297041	-0.201963	0.818528
C	2.672724	3.062886	-0.170493
C	2.944435	2.958280	-2.507739
C	3.583056	2.026026	-3.508365
H	0.753683	1.284880	0.558745
H	2.671988	-3.206676	-0.097211
H	-4.386553	1.290354	-2.031031
H	-2.820585	1.963165	-2.505773
H	-3.605584	2.516298	-1.016075
H	2.115037	2.478240	1.806560
H	3.801359	2.924481	1.623944
H	-6.314590	-0.577965	0.725504
H	3.369340	3.962431	-2.573022
H	1.868934	3.044270	-2.676904
H	3.421384	2.406915	-4.516567
H	4.657790	1.944456	-3.349507
H	3.151294	1.027456	-3.452673

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	1.698216
Cl2	C20	1.718121
F3	C17	1.334738
F4	C23	1.348644
F5	C23	1.337596
O6	C22	1.396406
O6	C18	1.345974
O7	C15	1.351529
O7	C23	1.367415
O8	C24	1.318573
O8	C25	1.432412
O9	C24	1.199649
N10	C15	1.347283
N10	N11	1.324704
N10	C21	1.442010
N11	C12	1.321964
C12	C13	1.464002
C12	C14	1.406783
C13	C16	1.395091
C13	C17	1.383004
C14	C15	1.371509
C16	C18	1.386167
C16	H27	1.081706
C17	C19	1.381230
C18	C20	1.397613
C19	C20	1.381005
C19	H28	1.081136
C21	H30	1.085647
C21	H31	1.088607
C21	H29	1.086409
C22	C24	1.522121
C22	H33	1.092348
C22	H32	1.095224
C23	H34	1.088778
C25	H35	1.092303
C25	H36	1.092114
C25	C26	1.509366
C26	H38	1.089469
C26	H39	1.089340
C26	H37	1.089810

Total SCF energy

	Value	Units
Total Energy	-2209.90487162	Eh
Nuclear Repulsion	2780.01362967	Eh
Electronic Energy	-4989.91850128	Eh
One Electron Energy	-8571.65671636	Eh
Two Electron Energy	3581.73821508	Eh
Potential Energy	-4413.69877368	Eh
Kinetic Energy	2203.79390206	Eh
Virial Ratio	2.00277293
Dispersion correction	-0.019798943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.02247	-15.07332	-1.05084
y	27.30732	-26.73662	0.57070
z	-21.02800	20.12967	-0.89833
μ [Debye]			3.80164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90487162	Eh
Final Single Point Energy	-2209.92467056
Nuclear Repulsion	2780.01362967	Eh
Dispersion correction	-0.019798943	Eh

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