Permethrin_trans_CONF150_gas

Title:	Permethrin_trans_CONF150_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411207
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF150_gas
Cl	2.612595	0.889200	0.489331
Cl	4.986887	-0.618313	1.145897
O	-1.416905	-1.883617	0.275669
O	-1.358788	-3.932297	1.162241
O	-2.220937	2.857141	-1.090060
C	1.003375	-2.867613	-1.363933
C	1.394707	-1.897416	-0.286008
C	0.574808	-3.123262	0.065134
C	2.033678	-3.820116	-1.924473
C	0.015684	-2.405080	-2.408447
C	2.769310	-1.785566	0.216935
C	-0.820651	-3.043586	0.560126
C	3.366269	-0.652671	0.568183
C	-2.760936	-1.713146	0.699633
C	-3.292231	-0.422837	0.143011
C	-2.452843	0.632170	-0.192608
C	-4.667385	-0.281743	-0.007013
C	-2.995400	1.815312	-0.680119
C	-5.196896	0.905051	-0.486584
C	-4.367431	1.960464	-0.825602
C	-1.051526	3.147830	-0.449010
C	-0.969168	3.217119	0.936655
C	0.052259	3.440572	-1.235899
C	0.229992	3.582888	1.526928
C	1.242544	3.817431	-0.632553
C	1.338359	3.888105	0.749312
H	0.842346	-0.966243	-0.300344
H	1.107611	-3.931801	0.553003
H	2.651222	-3.319517	-2.672014
H	2.698783	-4.230286	-1.165538
H	1.541179	-4.664178	-2.409175
H	0.556670	-1.991066	-3.260804
H	-0.581539	-3.242453	-2.774033
H	-0.665881	-1.637630	-2.051289
H	3.353276	-2.691408	0.323076
H	-3.377124	-2.551575	0.365671
H	-2.801837	-1.703157	1.793478
H	-1.380278	0.537222	-0.085310
H	-5.326793	-1.103415	0.244429
H	-6.267368	1.008977	-0.603559
H	-4.770475	2.888241	-1.209172
H	-1.833936	2.995332	1.548867
H	-0.030387	3.380938	-2.313109
H	0.294301	3.637581	2.605534
H	2.101040	4.049588	-1.248555
H	2.268842	4.178889	1.217576

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	C13	1.718025
Cl2	C13	1.720853
O3	C14	1.419586
O3	C12	1.334902
O4	C12	1.200809
O5	C18	1.361342
O5	C21	1.364906
C6	C10	1.510126
C6	C9	1.510957
C6	C7	1.502114
C6	C8	1.513690
C7	H27	1.082770
C7	C11	1.467990
C7	C8	1.515993
C8	H28	1.084265
C8	C12	1.482792
C9	H30	1.089305
C9	H31	1.090840
C9	H29	1.091228
C10	H32	1.091140
C10	H34	1.086771
C10	H33	1.091569
C11	H35	1.082974
C11	C13	1.327850
C14	H37	1.094655
C14	H36	1.092786
C14	C15	1.502331
C15	C17	1.390490
C15	C16	1.389335
C16	H38	1.082092
C16	C18	1.389914
C17	H39	1.083138
C17	C19	1.385226
C18	C20	1.387337
C19	H40	1.081848
C19	C20	1.384501
C20	H41	1.081823
C21	C22	1.389839
C21	C23	1.386807
C22	H42	1.082505
C22	C24	1.385711
C23	C25	1.386661
C23	H43	1.082020
C24	C26	1.387920
C24	H44	1.081905
C25	C26	1.386985
C25	H45	1.081837
C26	H46	1.081492

Total SCF energy

	Value	Units
Total Energy	-1958.42401447	Eh
Nuclear Repulsion	2605.62807157	Eh
Electronic Energy	-4564.05208604	Eh
One Electron Energy	-7864.08141525	Eh
Two Electron Energy	3300.02932921	Eh
Potential Energy	-3911.04259123	Eh
Kinetic Energy	1952.61857676	Eh
Virial Ratio	2.00297316
Dispersion correction	-0.024832912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.50494	19.38203	-0.12291
y	-9.41608	9.49096	0.07488
z	-12.57891	12.07147	-0.50744
μ [Debye]			1.34069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42401447	Eh
Final Single Point Energy	-1958.44884738
Nuclear Repulsion	2605.62807157	Eh
Dispersion correction	-0.024832912	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License