pyraflufen-ethyl_CONF104_gas

Title:	pyraflufen-ethyl_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362859
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_CONF104_gas
Cl	-2.419005	-2.311449	1.661318
Cl	4.674093	-1.744629	1.208661
F	0.043538	-3.360501	0.156799
F	-4.986933	1.492323	0.467693
F	-4.637400	0.017894	1.998067
O	3.490927	0.819928	0.755211
O	-4.564866	-0.615087	-0.145910
O	2.193920	3.550152	-1.100921
O	3.248326	1.708776	-1.843745
N	-2.629681	0.256265	-1.188409
N	-1.310481	0.143655	-1.147813
C	-1.035286	-0.740200	-0.203881
C	0.356806	-1.027274	0.145333
C	-2.223965	-1.207575	0.385717
C	-3.221342	-0.531462	-0.269918
C	1.248915	0.036968	0.275258
C	0.846351	-2.307696	0.329115
C	2.582593	-0.161048	0.592103
C	2.167837	-2.538729	0.658677
C	3.030354	-1.468801	0.793571
C	-3.246858	1.151925	-2.134379
C	3.096774	2.135298	0.521874
C	-5.164866	0.191990	0.781172
C	2.863949	2.410312	-0.956713
C	1.919655	4.003034	-2.432400
C	3.098782	4.725272	-3.046835
H	0.849090	1.029353	0.118749
H	2.523428	-3.550265	0.796105
H	-2.629968	1.173701	-3.027779
H	-3.328499	2.159586	-1.729412
H	-4.238269	0.793136	-2.397096
H	2.218970	2.425301	1.110742
H	3.923321	2.764879	0.860532
H	-6.227690	-0.044792	0.788292
H	1.069872	4.675698	-2.322706
H	1.608517	3.162056	-3.054093
H	2.809037	5.129490	-4.017334
H	3.423383	5.558779	-2.424248
H	3.942498	4.056116	-3.206311

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	1.698157
Cl2	C20	1.717632
F3	C17	1.335140
F4	C23	1.349368
F5	C23	1.337671
O6	C22	1.392839
O6	C18	1.346844
O7	C15	1.351824
O7	C23	1.367792
O8	C24	1.330026
O8	C25	1.432885
O9	C24	1.194456
N10	N11	1.324620
N10	C21	1.441518
N10	C15	1.346923
N11	C12	1.322097
C12	C13	1.463654
C12	C14	1.406778
C13	C17	1.383080
C13	C16	1.394758
C14	C15	1.371768
C16	C18	1.385026
C16	H27	1.081288
C17	C19	1.381417
C18	C20	1.396888
C19	C20	1.380897
C19	H28	1.080989
C21	H29	1.085906
C21	H30	1.089057
C21	H31	1.086575
C22	C24	1.521861
C22	H32	1.096087
C22	H33	1.092814
C23	H34	1.088904
C25	H35	1.089330
C25	C26	1.513109
C25	H36	1.091125
C26	H39	1.088604
C26	H37	1.090510
C26	H38	1.089823

Total SCF energy

	Value	Units
Total Energy	-2209.90348017	Eh
Nuclear Repulsion	2761.26825867	Eh
Electronic Energy	-4971.17173884	Eh
One Electron Energy	-8534.38264735	Eh
Two Electron Energy	3563.21090850	Eh
Potential Energy	-4413.69884199	Eh
Kinetic Energy	2203.79536182	Eh
Virial Ratio	2.00277164
Dispersion correction	-0.019400636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.55933	-13.20359	-1.64425
y	34.76517	-32.89886	1.86631
z	-23.82243	23.18712	-0.63531
μ [Debye]			6.52520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90348017	Eh
Final Single Point Energy	-2209.92288081
Nuclear Repulsion	2761.26825867	Eh
Dispersion correction	-0.019400636	Eh

Report data

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