pyraflufen-ethyl_CONF56_gas

Title:	pyraflufen-ethyl_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362792
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_CONF56_gas
Cl	-2.243239	-2.786515	-0.720856
Cl	4.833276	-1.995294	-0.312144
F	0.152794	-3.111623	1.108402
F	-4.502142	-0.882533	-1.960386
F	-4.884814	1.084966	-1.172106
O	3.650685	0.530774	-0.944841
O	-4.447186	-0.575515	0.254723
O	2.201543	3.687338	-0.262559
O	3.314408	2.319725	1.130805
N	-2.549919	0.690504	0.881884
N	-1.228117	0.602062	0.905202
C	-0.918792	-0.577138	0.392386
C	0.483657	-0.958342	0.221243
C	-2.087493	-1.266617	0.020187
C	-3.108765	-0.411073	0.344922
C	1.385418	-0.022715	-0.285721
C	0.971296	-2.204434	0.570431
C	2.729551	-0.317395	-0.448661
C	2.302423	-2.534977	0.406796
C	3.176330	-1.595150	-0.103206
C	-3.201081	1.878688	1.374236
C	3.259737	1.838667	-1.226613
C	-5.045774	-0.231392	-0.925967
C	2.935870	2.620822	0.038592
C	1.782199	4.532901	0.815921
C	0.552842	3.984779	1.508313
H	0.985116	0.946920	-0.549097
H	2.656998	-3.515871	0.690882
H	-4.198242	1.637854	1.731833
H	-3.275286	2.638577	0.597538
H	-2.612995	2.267610	2.200394
H	4.114480	2.311994	-1.715797
H	2.423365	1.885639	-1.933177
H	-6.105568	-0.466501	-0.842137
H	1.569793	5.492983	0.347676
H	2.600207	4.673956	1.523513
H	-0.269548	3.849592	0.806557
H	0.748797	3.028424	1.989138
H	0.228687	4.688775	2.275665

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	1.698085
Cl2	C20	1.717335
F3	C17	1.335047
F4	C23	1.337738
F5	C23	1.348811
O6	C22	1.393851
O6	C18	1.346875
O7	C23	1.367756
O7	C15	1.351498
O8	C24	1.329430
O8	C25	1.433159
O9	C24	1.194521
N10	N11	1.324963
N10	C21	1.441598
N10	C15	1.346889
N11	C12	1.322564
C12	C13	1.463376
C12	C14	1.407045
C13	C16	1.394842
C13	C17	1.382921
C14	C15	1.371279
C16	H27	1.081573
C16	C18	1.385669
C17	C19	1.381280
C18	C20	1.397000
C19	H28	1.081009
C19	C20	1.380974
C21	H31	1.086113
C21	H29	1.086373
C21	H30	1.089127
C22	C24	1.522301
C22	H32	1.092669
C22	H33	1.095882
C23	H34	1.088792
C25	C26	1.513659
C25	H35	1.089095
C25	H36	1.090743
C26	H38	1.088212
C26	H39	1.090649
C26	H37	1.089524

Total SCF energy

	Value	Units
Total Energy	-2209.90349407	Eh
Nuclear Repulsion	2799.54604498	Eh
Electronic Energy	-5009.44953906	Eh
One Electron Energy	-8610.82184953	Eh
Two Electron Energy	3601.37231048	Eh
Potential Energy	-4413.70481611	Eh
Kinetic Energy	2203.80132204	Eh
Virial Ratio	2.00276893
Dispersion correction	-0.020982256	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.05601	-5.89005	-1.83405
y	37.23604	-35.45656	1.77948
z	10.08130	-10.21803	-0.13673
μ [Debye]			6.50471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90349407	Eh
Final Single Point Energy	-2209.92447633
Nuclear Repulsion	2799.54604498	Eh
Dispersion correction	-0.020982256	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License