pyraflufen-ethyl_CONF168_gas

Title:	pyraflufen-ethyl_CONF168_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362842
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_CONF168_gas
Cl	-2.178660	-0.881267	2.304917
Cl	4.742039	-1.725201	1.302169
F	-0.089773	-3.058199	1.605833
F	-4.906084	1.321600	-1.045466
F	-4.166403	1.390061	0.976366
O	3.731106	0.132042	-0.612366
O	-4.472099	-0.600606	0.004639
O	2.435248	3.238117	-1.771094
O	2.692857	2.497952	0.330831
N	-2.659331	-0.852043	-1.505176
N	-1.348971	-1.054280	-1.493081
C	-0.989845	-1.114779	-0.222964
C	0.413726	-1.282791	0.154110
C	-2.108158	-0.935949	0.609523
C	-3.156157	-0.763586	-0.255930
C	1.390319	-0.476006	-0.426683
C	0.816167	-2.234656	1.072290
C	2.728135	-0.596926	-0.086919
C	2.140594	-2.380980	1.433764
C	3.090830	-1.560423	0.857382
C	-3.360398	-0.747617	-2.760399
C	3.432847	1.142819	-1.521789
C	-4.932935	0.679558	0.141768
C	2.808538	2.355858	-0.849294
C	1.865963	4.469819	-1.310046
C	1.523138	5.302159	-2.521883
H	1.056886	0.258604	-1.146481
H	2.429483	-3.134700	2.152807
H	-4.396300	-1.049378	-2.635002
H	-2.881284	-1.413881	-3.471133
H	-3.330303	0.270136	-3.145745
H	4.385603	1.445258	-1.962883
H	2.801673	0.798647	-2.349996
H	-5.956570	0.628749	0.509360
H	2.580398	4.986770	-0.665669
H	0.977471	4.262010	-0.709990
H	0.795708	4.801031	-3.159755
H	1.088653	6.248458	-2.200719
H	2.406932	5.526403	-3.118217

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	1.697740
Cl2	C20	1.717987
F3	C17	1.335522
F4	C23	1.349986
F5	C23	1.337512
O6	C22	1.392005
O6	C18	1.346640
O7	C15	1.351356
O7	C23	1.367477
O8	C25	1.433088
O8	C24	1.329452
O9	C24	1.194265
N10	C15	1.347322
N10	C21	1.441522
N10	N11	1.325930
N11	C12	1.321298
C12	C13	1.463019
C12	C14	1.405574
C13	C17	1.382411
C13	C16	1.393541
C14	C15	1.370044
C16	C18	1.385573
C16	H27	1.081175
C17	C19	1.380645
C18	C20	1.396989
C19	C20	1.381477
C19	H28	1.081006
C21	H31	1.088677
C21	H29	1.086221
C21	H30	1.085634
C22	C24	1.521011
C22	H32	1.092601
C22	H33	1.096705
C23	H34	1.088822
C25	H36	1.092094
C25	H35	1.092189
C25	C26	1.509592
C26	H39	1.089491
C26	H38	1.089681
C26	H37	1.089571

Total SCF energy

	Value	Units
Total Energy	-2209.90421962	Eh
Nuclear Repulsion	2760.24780904	Eh
Electronic Energy	-4970.15202867	Eh
One Electron Energy	-8532.38433232	Eh
Two Electron Energy	3562.23230365	Eh
Potential Energy	-4413.71009669	Eh
Kinetic Energy	2203.80587707	Eh
Virial Ratio	2.00276719
Dispersion correction	-0.018929173	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.91466	-8.35387	-1.43922
y	25.97689	-24.88917	1.08773
z	-26.72848	24.96673	-1.76175
μ [Debye]			6.40929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2209.90421962	Eh
Final Single Point Energy	-2209.9231488
Nuclear Repulsion	2760.24780904	Eh
Dispersion correction	-0.018929173	Eh

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