pyraflufen-ethyl_CONF1_gas

Title:	pyraflufen-ethyl_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362861
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_CONF1_gas
Cl	-1.436450	1.647172	-0.573134
Cl	4.780349	-1.441357	0.426487
F	0.387754	-3.203763	-1.221691
F	-4.197706	1.665540	1.123440
F	-5.457863	-0.069807	1.341366
O	3.117032	0.647788	1.502420
O	-4.384109	0.246831	-0.593867
O	3.156490	2.059417	-0.727876
O	1.535944	3.431604	0.009645
N	-3.185411	-1.746131	-0.154745
N	-1.942413	-2.173576	0.000804
C	-1.161489	-1.111910	-0.093043
C	0.293189	-1.208514	0.029199
C	-1.940590	0.041381	-0.316369
C	-3.233295	-0.413228	-0.338255
C	1.007020	-0.230371	0.721727
C	1.013765	-2.256209	-0.524658
C	2.386486	-0.278236	0.847677
C	2.386358	-2.342711	-0.397561
C	3.071516	-1.353696	0.282995
C	-4.282820	-2.678037	-0.074847
C	2.611103	1.952955	1.554774
C	-5.021481	0.849547	0.456286
C	2.348967	2.568246	0.186232
C	2.969973	2.432737	-2.097324
C	1.962533	1.526621	-2.770535
H	0.450665	0.574417	1.181377
H	2.918778	-3.171134	-0.843954
H	-5.110712	-2.332759	-0.688013
H	-4.623894	-2.797920	0.952132
H	-3.935526	-3.635409	-0.450719
H	1.696491	2.037044	2.149277
H	3.372535	2.550043	2.062029
H	-5.867020	1.405798	0.055056
H	3.954041	2.324833	-2.551191
H	2.673284	3.479522	-2.170127
H	0.966572	1.645646	-2.347309
H	1.905757	1.769253	-3.832184
H	2.251641	0.479730	-2.680221

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	1.702542
Cl2	C20	1.717086
F3	C17	1.332518
F4	C23	1.337738
F5	C23	1.348706
O6	C18	1.349039
O6	C22	1.400773
O7	C15	1.351069
O7	C23	1.368331
O8	C25	1.431623
O8	C24	1.321588
O9	C24	1.198990
N10	C15	1.346328
N10	N11	1.323612
N10	C21	1.441922
N11	C12	1.321281
C12	C13	1.462998
C12	C14	1.409593
C13	C16	1.394960
C13	C17	1.386958
C14	C15	1.370487
C16	C18	1.386031
C16	H27	1.080968
C17	C19	1.381176
C18	C20	1.394542
C19	C20	1.382298
C19	H28	1.081213
C21	H30	1.088756
C21	H29	1.086552
C21	H31	1.085566
C22	H33	1.092520
C22	C24	1.523222
C22	H32	1.094084
C23	H34	1.088732
C25	H36	1.090451
C25	H35	1.089049
C25	C26	1.513008
C26	H38	1.090501
C26	H39	1.089826
C26	H37	1.088681

Total SCF energy

	Value	Units
Total Energy	-2209.90143836	Eh
Nuclear Repulsion	2860.27800350	Eh
Electronic Energy	-5070.17944185	Eh
One Electron Energy	-8732.28752830	Eh
Two Electron Energy	3662.10808644	Eh
Potential Energy	-4413.70107288	Eh
Kinetic Energy	2203.79963452	Eh
Virial Ratio	2.00276877
Dispersion correction	-0.022936380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.07753	-6.33386	-1.25633
y	5.37547	-5.31569	0.05978
z	-9.21504	8.72966	-0.48539
μ [Debye]			3.42677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90143836	Eh
Final Single Point Energy	-2209.92437474
Nuclear Repulsion	2860.2780035	Eh
Dispersion correction	-0.022936380	Eh

Report data

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