pyraflufen-ethyl_CONF338_gas

Title:	pyraflufen-ethyl_CONF338_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362799
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_CONF338_gas
Cl	-2.454885	-2.066434	2.146977
Cl	4.382483	-1.183560	0.297443
F	-0.183274	-3.247250	0.545551
F	-5.937177	0.811087	0.376528
F	-4.922735	0.082473	2.134699
O	2.898205	1.116933	-0.510180
O	-5.020985	-1.224950	0.327077
O	4.632748	2.958533	-0.835050
O	3.127913	4.503312	-1.437517
N	-3.391670	-0.386962	-1.175957
N	-2.075573	-0.329288	-1.316808
C	-1.554716	-0.902349	-0.245220
C	-0.102093	-0.982993	-0.084599
C	-2.576471	-1.331585	0.620817
C	-3.737929	-0.978661	-0.016751
C	0.691178	0.128717	-0.374690
C	0.533745	-2.146841	0.307035
C	2.072250	0.087554	-0.260695
C	1.908159	-2.221175	0.429771
C	2.673124	-1.107613	0.148737
C	-4.252046	0.163656	-2.194078
C	2.343129	2.339578	-0.894974
C	-5.671625	-0.300215	1.094872
C	3.415349	3.391979	-1.087639
C	5.708179	3.892466	-0.991265
C	6.995263	3.162720	-0.692293
H	0.185938	1.030305	-0.692346
H	2.376686	-3.147726	0.730928
H	-4.440746	1.221849	-2.020385
H	-5.198965	-0.368381	-2.210301
H	-3.758777	0.040932	-3.153297
H	1.788354	2.259805	-1.838423
H	1.641702	2.725181	-0.143820
H	-6.604038	-0.745631	1.437796
H	5.563673	4.735120	-0.311332
H	5.706454	4.290940	-2.008127
H	7.834904	3.849066	-0.800167
H	7.008273	2.773568	0.324951
H	7.151284	2.331339	-1.378587

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	1.698220
Cl2	C20	1.717495
F3	C17	1.334881
F4	C23	1.349640
F5	C23	1.337358
O6	C18	1.343155
O6	C22	1.396795
O7	C15	1.350966
O7	C23	1.366739
O8	C24	1.316714
O8	C25	1.432894
O9	C24	1.200040
N10	N11	1.324869
N10	C21	1.442220
N10	C15	1.346760
N11	C12	1.322116
C12	C13	1.463699
C12	C14	1.406502
C13	C16	1.396184
C13	C17	1.382827
C14	C15	1.371143
C16	C18	1.386380
C16	H27	1.081219
C17	C19	1.381884
C18	C20	1.398967
C19	C20	1.379917
C19	H28	1.081069
C21	H31	1.085577
C21	H29	1.088829
C21	H30	1.086270
C22	H33	1.097689
C22	H32	1.097376
C22	C24	1.514702
C23	H34	1.088754
C25	H36	1.092151
C25	H35	1.092363
C25	C26	1.509470
C26	H38	1.089217
C26	H37	1.089819
C26	H39	1.089283

Total SCF energy

	Value	Units
Total Energy	-2209.90352616	Eh
Nuclear Repulsion	2682.59187680	Eh
Electronic Energy	-4892.49540296	Eh
One Electron Energy	-8376.74869698	Eh
Two Electron Energy	3484.25329401	Eh
Potential Energy	-4413.70212850	Eh
Kinetic Energy	2203.79860234	Eh
Virial Ratio	2.00277018
Dispersion correction	-0.018087700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.87736	-26.77791	-0.90055
y	26.22708	-26.03704	0.19003
z	-17.60286	17.19888	-0.40398
μ [Debye]			2.55485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90352616	Eh
Final Single Point Energy	-2209.92161386
Nuclear Repulsion	2682.5918768	Eh
Dispersion correction	-0.018087700	Eh

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