pyraflufen-ethyl_CONF120_gas

Title:	pyraflufen-ethyl_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362852
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_CONF120_gas
Cl	-1.565326	1.116790	1.803999
Cl	4.834843	-1.666952	0.970967
F	0.265338	-3.422156	-0.110888
F	-5.701685	-0.907863	0.898770
F	-5.810877	1.210827	1.329791
O	3.483664	0.851949	0.931353
O	-4.226145	0.513179	0.030359
O	3.117572	1.926997	-1.451327
O	1.967958	3.670873	-0.627893
N	-2.877432	-1.088033	-1.049811
N	-1.627429	-1.528153	-1.065075
C	-0.979460	-0.867236	-0.121990
C	0.442989	-1.084773	0.141917
C	-1.852207	0.041550	0.510358
C	-3.056887	-0.133925	-0.120742
C	1.274298	0.003605	0.411947
C	1.014993	-2.347155	0.132796
C	2.627840	-0.152103	0.666951
C	2.359233	-2.535006	0.389778
C	3.161416	-1.442509	0.656608
C	-3.847493	-1.594713	-1.990974
C	3.012507	2.166425	0.896515
C	-4.970280	0.198142	1.142089
C	2.625869	2.678076	-0.483829
C	2.727597	2.222209	-2.797998
C	1.360805	1.654147	-3.116349
H	0.828150	0.987919	0.399786
H	2.776131	-3.532524	0.385050
H	-3.385435	-2.429635	-2.507163
H	-4.125538	-0.831768	-2.716189
H	-4.740802	-1.940007	-1.476389
H	2.161674	2.327905	1.567882
H	3.829187	2.788819	1.268462
H	-4.364384	0.030263	2.036397
H	3.494488	1.753567	-3.412473
H	2.759220	3.298467	-2.973598
H	1.144297	1.801676	-4.174793
H	1.318427	0.584711	-2.911072
H	0.575058	2.148934	-2.547231

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	1.706443
Cl2	C20	1.717427
F3	C17	1.333039
F4	C23	1.348111
F5	C23	1.329423
O6	C18	1.345535
O6	C22	1.396800
O7	C15	1.344894
O7	C23	1.374383
O8	C25	1.432743
O8	C24	1.319827
O9	C24	1.199686
N10	N11	1.325310
N10	C21	1.443444
N10	C15	1.343762
N11	C12	1.321395
C12	C13	1.462987
C12	C14	1.409767
C13	C17	1.385958
C13	C16	1.395907
C14	C15	1.371252
C16	C18	1.386127
C16	H27	1.080773
C17	C19	1.381416
C18	C20	1.396409
C19	H28	1.081142
C19	C20	1.381393
C21	H30	1.088729
C21	H29	1.084916
C21	H31	1.087210
C22	H33	1.092101
C22	C24	1.522046
C22	H32	1.095777
C23	H34	1.093197
C25	H35	1.088727
C25	H36	1.090948
C25	C26	1.513989
C26	H38	1.089783
C26	H37	1.090387
C26	H39	1.089086

Total SCF energy

	Value	Units
Total Energy	-2209.90333454	Eh
Nuclear Repulsion	2796.43612731	Eh
Electronic Energy	-5006.33946185	Eh
One Electron Energy	-8603.63936734	Eh
Two Electron Energy	3597.29990549	Eh
Potential Energy	-4413.69324519	Eh
Kinetic Energy	2203.78991065	Eh
Virial Ratio	2.00277405
Dispersion correction	-0.021250476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.50185	-8.89349	-0.39163
y	10.45929	-10.58427	-0.12498
z	-22.20998	21.58711	-0.62286
μ [Debye]			1.89693

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90333454	Eh
Final Single Point Energy	-2209.92458502
Nuclear Repulsion	2796.43612731	Eh
Dispersion correction	-0.021250476	Eh

Report data

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