pyraflufen-ethyl_CONF92_gas

Title:	pyraflufen-ethyl_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362775
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_CONF92_gas
Cl	-1.459276	1.681505	-0.283051
Cl	4.855257	-1.384754	0.313508
F	0.209940	-2.880484	1.454783
F	-5.343575	-0.171290	1.257861
F	-5.929277	1.472443	-0.021890
O	3.446973	0.436438	-1.414136
O	-4.349563	0.167107	-0.711461
O	3.153344	2.124490	0.603686
O	1.666117	3.349796	-0.552488
N	-3.065839	-1.796094	-0.583789
N	-1.809621	-2.197692	-0.459836
C	-1.075098	-1.107636	-0.331160
C	0.377452	-1.176108	-0.164004
C	-1.895886	0.035935	-0.392390
C	-3.167438	-0.456265	-0.549870
C	1.217206	-0.328703	-0.886552
C	0.968720	-2.079815	0.706244
C	2.596161	-0.371128	-0.746261
C	2.339982	-2.162923	0.847732
C	3.151172	-1.308364	0.124599
C	-4.128427	-2.751598	-0.787527
C	3.003978	1.733775	-1.708274
C	-4.886684	0.766489	0.403908
C	2.509215	2.499916	-0.488327
C	2.702561	2.618829	1.869290
C	1.590416	1.753436	2.420615
H	0.765662	0.364598	-1.583328
H	2.770743	-2.878764	1.534047
H	-4.885155	-2.663040	-0.011355
H	-3.681155	-3.739049	-0.743008
H	-4.596020	-2.612650	-1.760747
H	3.865260	2.258927	-2.128035
H	2.216629	1.756157	-2.467663
H	-4.177559	1.409117	0.932380
H	2.390316	3.660316	1.782125
H	3.580767	2.577913	2.512007
H	1.313110	2.104557	3.415065
H	0.700171	1.792818	1.794606
H	1.906251	0.713786	2.506995

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	1.706014
Cl2	C20	1.716225
F3	C17	1.333090
F4	C23	1.348115
F5	C23	1.329163
O6	C22	1.402086
O6	C18	1.349852
O7	C15	1.346151
O7	C23	1.375429
O8	C25	1.431548
O8	C24	1.322248
O9	C24	1.198844
N10	C15	1.344104
N10	N11	1.324662
N10	C21	1.443465
N11	C12	1.320721
C12	C13	1.463739
C12	C14	1.408970
C13	C17	1.386945
C13	C16	1.394761
C14	C15	1.372554
C16	C18	1.386722
C16	H27	1.081691
C17	C19	1.381045
C18	C20	1.394577
C19	C20	1.382469
C19	H28	1.081208
C21	H30	1.084939
C21	H31	1.088626
C21	H29	1.087623
C22	C24	1.523166
C22	H32	1.092607
C22	H33	1.094117
C23	H34	1.093212
C25	C26	1.513186
C25	H36	1.089039
C25	H35	1.090775
C26	H37	1.090466
C26	H39	1.089993
C26	H38	1.089025

Total SCF energy

	Value	Units
Total Energy	-2209.90161040	Eh
Nuclear Repulsion	2842.32785975	Eh
Electronic Energy	-5052.22947014	Eh
One Electron Energy	-8695.64893744	Eh
Two Electron Energy	3643.41946730	Eh
Potential Energy	-4413.68391798	Eh
Kinetic Energy	2203.78230758	Eh
Virial Ratio	2.00277673
Dispersion correction	-0.023257344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.24398	-8.57008	-0.32610
y	5.60793	-5.59697	0.01096
z	2.62400	-2.39314	0.23086
μ [Debye]			1.01595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.9016104	Eh
Final Single Point Energy	-2209.92486774
Nuclear Repulsion	2842.32785975	Eh
Dispersion correction	-0.023257344	Eh

Report data

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