Permethrin_cis_CONF248_gas

Title:	Permethrin_cis_CONF248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461036
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF248_gas
Cl	-1.263323	1.472166	3.695494
Cl	-0.671228	-1.152876	2.665050
O	0.789919	2.698465	-1.416670
O	-0.576951	1.017082	-1.959385
O	2.124065	-2.733172	-0.256652
C	-2.815835	2.463010	-0.446454
C	-1.869435	2.204053	0.695739
C	-1.371548	2.834997	-0.609023
C	-3.756174	3.632471	-0.260970
C	-3.460901	1.324548	-1.200937
C	-1.444774	0.851952	1.075171
C	-0.389367	2.071737	-1.414430
C	-1.166438	0.455670	2.310867
C	1.920350	1.925137	-1.834624
C	2.252882	0.892122	-0.794628
C	2.038505	-0.455395	-1.050537
C	2.720927	1.294578	0.451322
C	2.288925	-1.396078	-0.058987
C	2.972775	0.348531	1.431367
C	2.753638	-0.996787	1.185735
C	1.177876	-3.167473	-1.143324
C	1.576095	-4.015005	-2.164571
C	-0.156784	-2.810874	-0.999552
C	0.628309	-4.508886	-3.049673
C	-1.091440	-3.300315	-1.896784
C	-0.704630	-4.149518	-2.924316
H	-1.927980	2.903899	1.520491
H	-1.130888	3.888563	-0.519548
H	-4.660286	3.319140	0.262655
H	-3.303600	4.439402	0.316448
H	-4.054753	4.043331	-1.226633
H	-2.834497	0.446753	-1.313014
H	-4.374875	1.027070	-0.684059
H	-3.738387	1.649152	-2.204611
H	-1.326156	0.110797	0.295884
H	1.743360	1.468478	-2.809815
H	2.725028	2.652309	-1.939134
H	1.656318	-0.761856	-2.015726
H	2.881151	2.345258	0.658148
H	3.333161	0.659370	2.402882
H	2.936287	-1.738825	1.951387
H	2.619337	-4.286049	-2.258858
H	-0.459957	-2.166025	-0.184940
H	0.938400	-5.172337	-3.846079
H	-2.130431	-3.019265	-1.786781
H	-1.439348	-4.530427	-3.620673

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	1.720419
Cl2	C13	1.719912
O3	C12	1.335481
O3	C14	1.431990
O4	C12	1.201857
O5	C21	1.367508
O5	C18	1.361643
C6	C10	1.510447
C6	C9	1.512045
C6	C8	1.500256
C6	C7	1.505768
C7	H27	1.083249
C7	C8	1.532444
C7	C11	1.467134
C8	H28	1.084400
C8	C12	1.481866
C9	H30	1.090584
C9	H29	1.090769
C9	H31	1.091082
C10	H34	1.090746
C10	H32	1.084190
C10	H33	1.091332
C11	H35	1.081975
C11	C13	1.327198
C14	C15	1.503093
C14	H36	1.091265
C14	H37	1.089591
C15	C16	1.388254
C15	C17	1.390478
C16	C18	1.389520
C16	H38	1.082393
C17	C19	1.385251
C17	H39	1.082764
C18	C20	1.387344
C19	H40	1.081823
C19	C20	1.385004
C20	H41	1.081760
C21	C23	1.388939
C21	C22	1.385581
C22	H42	1.081993
C22	C24	1.387668
C23	H43	1.082283
C23	C25	1.384976
C24	H44	1.081936
C24	C26	1.386213
C25	C26	1.388016
C25	H45	1.081939
C26	H46	1.081580

Total SCF energy

	Value	Units
Total Energy	-1958.42148923	Eh
Nuclear Repulsion	2696.00726837	Eh
Electronic Energy	-4654.42875759	Eh
One Electron Energy	-8045.58968483	Eh
Two Electron Energy	3391.16092724	Eh
Potential Energy	-3911.05551496	Eh
Kinetic Energy	1952.63402573	Eh
Virial Ratio	2.00296393
Dispersion correction	-0.027898015	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37539	8.07402	-0.30138
y	7.22622	-6.33585	0.89037
z	-24.44779	23.98440	-0.46339
μ [Debye]			2.66382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42148923	Eh
Final Single Point Energy	-1958.44938724
Nuclear Repulsion	2696.00726837	Eh
Dispersion correction	-0.027898015	Eh

Report data

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