Permethrin_trans_CONF269_gas

Title:	Permethrin_trans_CONF269_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411168
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_CONF269_gas
Cl	3.209416	-2.721733	1.657536
Cl	5.076306	-4.234870	0.054454
O	-1.092138	-1.754681	0.902517
O	0.205995	0.020915	0.488724
O	-3.325996	3.503688	-0.064752
C	0.937919	-1.811107	-1.984168
C	2.072951	-1.692912	-1.020547
C	0.715680	-2.092747	-0.506613
C	0.872996	-3.018361	-2.888693
C	0.386241	-0.557326	-2.617328
C	3.191734	-2.661363	-1.016748
C	-0.047338	-1.144644	0.336018
C	3.749704	-3.142292	0.085894
C	-2.011355	-0.927296	1.616896
C	-2.797251	-0.046385	0.686360
C	-2.682542	1.332630	0.772750
C	-3.620756	-0.613363	-0.281096
C	-3.377028	2.144766	-0.115125
C	-4.320589	0.203702	-1.153617
C	-4.197281	1.582421	-1.082574
C	-2.178442	4.154551	0.286341
C	-2.328231	5.335749	0.999622
C	-0.914366	3.711838	-0.085070
C	-1.208734	6.078065	1.340352
C	0.196729	4.460253	0.272657
C	0.058887	5.643023	0.983466
H	2.358464	-0.675465	-0.763880
H	0.568784	-3.137788	-0.258085
H	1.464780	-2.857566	-3.792379
H	1.241104	-3.924461	-2.406406
H	-0.155780	-3.206095	-3.199488
H	-0.674629	-0.671825	-2.847465
H	0.496383	0.319420	-1.983603
H	0.908798	-0.356585	-3.554431
H	3.610885	-2.974712	-1.965815
H	-2.665481	-1.630676	2.132189
H	-1.491737	-0.333011	2.371304
H	-2.029672	1.767721	1.518561
H	-3.714121	-1.689739	-0.353418
H	-4.964406	-0.233777	-1.905186
H	-4.733068	2.225813	-1.767854
H	-3.320194	5.666267	1.278282
H	-0.787355	2.788659	-0.635310
H	-1.330687	6.998819	1.895513
H	1.179949	4.108507	-0.010155
H	0.931738	6.220047	1.257047

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	1.714304
Cl2	C13	1.718892
O3	C14	1.428238
O3	C12	1.335917
O4	C12	1.202508
O5	C21	1.365199
O5	C18	1.360813
C6	C7	1.493597
C6	C9	1.509915
C6	C8	1.520487
C6	C10	1.509042
C7	H27	1.087471
C7	C11	1.479725
C7	C8	1.505384
C8	H28	1.084184
C8	C12	1.480244
C9	H31	1.090971
C9	H30	1.090468
C9	H29	1.092113
C10	H34	1.091570
C10	H33	1.087392
C10	H32	1.091567
C11	C13	1.326063
C11	H35	1.083791
C14	C15	1.503175
C14	H37	1.091929
C14	H36	1.090023
C15	C16	1.386472
C15	C17	1.391257
C16	H38	1.082487
C16	C18	1.389316
C17	H39	1.082836
C17	C19	1.385155
C18	C20	1.387445
C19	C20	1.386044
C19	H40	1.082009
C20	H41	1.081956
C21	C22	1.387961
C21	C23	1.389903
C22	H42	1.082074
C22	C24	1.385786
C23	H43	1.082199
C23	C25	1.386588
C24	H44	1.082065
C24	C26	1.386900
C25	C26	1.386793
C25	H45	1.081864
C26	H46	1.081514

Total SCF energy

	Value	Units
Total Energy	-1958.42438798	Eh
Nuclear Repulsion	2529.34649290	Eh
Electronic Energy	-4487.77088088	Eh
One Electron Energy	-7712.08331844	Eh
Two Electron Energy	3224.31243756	Eh
Potential Energy	-3911.04930602	Eh
Kinetic Energy	1952.62491803	Eh
Virial Ratio	2.00297009
Dispersion correction	-0.024173170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.60087	23.28020	-0.32067
y	17.51061	-17.94109	-0.43048
z	-16.43654	15.83335	-0.60319
μ [Debye]			2.05238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42438798	Eh
Final Single Point Energy	-1958.44856116
Nuclear Repulsion	2529.3464929	Eh
Dispersion correction	-0.024173170	Eh

Report data

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