pyraflufen-ethyl_CONF226_gas

Title:	pyraflufen-ethyl_CONF226_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362822
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_CONF226_gas
Cl	-2.356694	-2.500113	1.361453
Cl	4.739165	-1.600432	0.830931
F	0.083069	-3.104223	-0.284204
F	-6.444133	-0.589383	0.977678
F	-5.058564	1.044839	1.312921
O	3.506561	0.975440	0.858491
O	-4.574617	-0.605424	-0.104499
O	3.256234	2.059573	-1.541898
O	2.160997	3.851529	-0.749327
N	-2.704355	0.581834	-0.898665
N	-1.380297	0.539452	-0.878095
C	-1.045383	-0.508451	-0.144690
C	0.366016	-0.803896	0.103382
C	-2.202674	-1.158910	0.323140
C	-3.242992	-0.423667	-0.187365
C	1.248965	0.243252	0.370559
C	0.882209	-2.085301	0.040555
C	2.599111	0.019194	0.587298
C	2.219604	-2.344809	0.269420
C	3.072966	-1.294949	0.546038
C	-3.390471	1.650910	-1.581203
C	3.110349	2.312922	0.802157
C	-5.156082	-0.282102	1.098893
C	2.773208	2.832379	-0.588052
C	3.004513	2.430875	-2.902954
C	3.998679	3.455167	-3.404647
H	0.831915	1.240731	0.403058
H	2.594184	-3.357472	0.214698
H	-3.499973	2.519173	-0.933034
H	-4.374416	1.317781	-1.898041
H	-2.806989	1.927437	-2.454048
H	2.265856	2.534298	1.463399
H	3.958748	2.891835	1.174023
H	-4.714458	-0.809225	1.948398
H	1.980671	2.792865	-3.007993
H	3.094363	1.498953	-3.458886
H	5.023369	3.104353	-3.285284
H	3.829737	3.631754	-4.467263
H	3.890853	4.407897	-2.889019

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	1.703127
Cl2	C20	1.717761
F3	C17	1.335026
F4	C23	1.329733
F5	C23	1.347624
O6	C22	1.396071
O6	C18	1.345889
O7	C15	1.346524
O7	C23	1.375060
O8	C25	1.433074
O8	C24	1.319229
O9	C24	1.199783
N10	C15	1.344288
N10	N11	1.324896
N10	C21	1.442060
N11	C12	1.322177
C12	C13	1.463173
C12	C14	1.407581
C13	C16	1.395529
C13	C17	1.382896
C14	C15	1.372392
C16	C18	1.385667
C16	H27	1.081643
C17	C19	1.381430
C18	C20	1.397574
C19	C20	1.380924
C19	H28	1.081106
C21	H31	1.085715
C21	H29	1.089034
C21	H30	1.086052
C22	C24	1.521900
C22	H33	1.092339
C22	H32	1.095179
C23	H34	1.092954
C25	C26	1.513022
C25	H35	1.091019
C25	H36	1.088858
C26	H39	1.088666
C26	H37	1.089636
C26	H38	1.090356

Total SCF energy

	Value	Units
Total Energy	-2209.90505183	Eh
Nuclear Repulsion	2751.29828168	Eh
Electronic Energy	-4961.20333351	Eh
One Electron Energy	-8513.66625062	Eh
Two Electron Energy	3552.46291711	Eh
Potential Energy	-4413.70295333	Eh
Kinetic Energy	2203.79790150	Eh
Virial Ratio	2.00277119
Dispersion correction	-0.019572019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.90029	-19.04051	-0.14022
y	30.40830	-29.78998	0.61832
z	-20.84572	20.32880	-0.51693
μ [Debye]			2.07931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90505183	Eh
Final Single Point Energy	-2209.92462385
Nuclear Repulsion	2751.29828168	Eh
Dispersion correction	-0.019572019	Eh

Report data

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