pyraflufen-ethyl_CONF193_gas

Title:	pyraflufen-ethyl_CONF193_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362833
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_CONF193_gas
Cl	-1.381035	1.387195	-0.618257
Cl	4.782368	-2.018188	-0.111951
F	0.023246	-3.513667	-0.644605
F	-5.944526	1.236248	-0.573697
F	-5.304052	-0.730005	-1.220853
O	3.541556	0.343707	0.914032
O	-4.298571	0.311028	0.476273
O	2.160817	3.538428	0.175545
O	2.719732	1.864757	-1.214073
N	-3.095373	-1.623439	1.044138
N	-1.862662	-2.109472	1.036800
C	-1.096525	-1.187969	0.482707
C	0.342922	-1.388994	0.312529
C	-1.870219	-0.062950	0.137579
C	-3.148605	-0.389151	0.515900
C	1.245857	-0.397713	0.692485
C	0.853679	-2.561389	-0.218669
C	2.614376	-0.565361	0.553371
C	2.212732	-2.768585	-0.345863
C	3.089431	-1.774166	0.043364
C	-4.180776	-2.379241	1.621183
C	3.143054	1.657229	1.148313
C	-4.879060	0.462619	-0.761802
C	2.651828	2.339388	-0.119830
C	1.693494	4.349861	-0.909439
C	2.825222	5.047851	-1.631744
H	0.844103	0.513128	1.114823
H	2.584422	-3.695797	-0.759210
H	-4.575065	-1.883817	2.506896
H	-3.779931	-3.347635	1.901481
H	-4.984123	-2.517544	0.901410
H	2.393984	1.745359	1.944266
H	4.031360	2.184400	1.503936
H	-4.208781	0.906205	-1.502621
H	1.028293	5.074296	-0.441563
H	1.104826	3.743715	-1.600167
H	2.413140	5.718313	-2.386320
H	3.423652	5.647678	-0.946599
H	3.477176	4.340067	-2.140396

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	1.706901
Cl2	C20	1.717471
F3	C17	1.333369
F4	C23	1.330076
F5	C23	1.346736
O6	C18	1.347644
O6	C22	1.392491
O7	C15	1.346938
O7	C23	1.375782
O8	C24	1.328923
O8	C25	1.433180
O9	C24	1.194677
N10	N11	1.325088
N10	C21	1.443024
N10	C15	1.343628
N11	C12	1.320285
C12	C14	1.408326
C12	C13	1.463345
C13	C17	1.384758
C13	C16	1.393663
C14	C15	1.372518
C16	C18	1.385750
C16	H27	1.081391
C17	C19	1.380628
C18	C20	1.395347
C19	C20	1.381654
C19	H28	1.081079
C21	H30	1.084910
C21	H29	1.088759
C21	H31	1.087459
C22	H32	1.096546
C22	C24	1.521457
C22	H33	1.092458
C23	H34	1.093094
C25	H35	1.089131
C25	C26	1.513183
C25	H36	1.091352
C26	H38	1.089649
C26	H39	1.088453
C26	H37	1.090282

Total SCF energy

	Value	Units
Total Energy	-2209.90328840	Eh
Nuclear Repulsion	2766.86011663	Eh
Electronic Energy	-4976.76340502	Eh
One Electron Energy	-8544.96524280	Eh
Two Electron Energy	3568.20183777	Eh
Potential Energy	-4413.69276758	Eh
Kinetic Energy	2203.78947919	Eh
Virial Ratio	2.00277423
Dispersion correction	-0.020191491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.82362	-10.58545	-0.76184
y	21.18437	-19.88162	1.30275
z	3.66112	-3.10139	0.55974
μ [Debye]			4.09132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.9032884	Eh
Final Single Point Energy	-2209.92347989
Nuclear Repulsion	2766.86011663	Eh
Dispersion correction	-0.020191491	Eh

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