Permethrin_trans_CONF52_gas

Title:	Permethrin_trans_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411126
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_CONF52_gas
Cl	2.937519	-4.863061	-0.427434
Cl	5.127013	-3.654011	-1.864851
O	-1.045178	-0.086397	-1.913801
O	-1.230031	-1.823134	-0.513303
O	-2.984724	3.694218	1.013378
C	1.535441	-0.721333	0.485916
C	1.745755	-1.943424	-0.362084
C	0.901884	-0.801555	-0.886585
C	2.643300	0.293158	0.643344
C	0.698563	-0.870858	1.733243
C	3.032183	-2.234127	-1.006928
C	-0.556626	-0.990590	-1.056704
C	3.611314	-3.426208	-1.083924
C	-2.457827	-0.062338	-2.090249
C	-3.159838	0.605071	-0.940517
C	-2.707298	1.832262	-0.470856
C	-4.285172	0.025922	-0.369741
C	-3.382724	2.468428	0.560421
C	-4.964453	0.678633	0.647162
C	-4.514745	1.899684	1.123317
C	-1.698743	3.865680	1.429714
C	-0.977685	2.859660	2.062136
C	-1.135605	5.121021	1.242809
C	0.311368	3.121325	2.501491
C	0.151989	5.368231	1.691084
C	0.884681	4.370732	2.317853
H	1.175601	-2.810084	-0.047427
H	1.359781	-0.164354	-1.635160
H	3.342720	-0.018650	1.420652
H	3.214807	0.451531	-0.270398
H	2.226447	1.259262	0.932520
H	-0.055275	-1.649186	1.652858
H	1.345410	-1.116684	2.576853
H	0.189068	0.065251	1.967387
H	3.567600	-1.413377	-1.468169
H	-2.610023	0.505823	-3.008841
H	-2.849715	-1.069065	-2.248320
H	-1.830924	2.297648	-0.906449
H	-4.628084	-0.940226	-0.716862
H	-5.841646	0.224340	1.087821
H	-5.031627	2.412815	1.923374
H	-1.418233	1.883605	2.220847
H	-1.711447	5.894999	0.752949
H	0.867004	2.338727	3.002309
H	0.585301	6.348569	1.543593
H	1.889703	4.567365	2.665379

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	1.717418
Cl2	C13	1.720199
O3	C14	1.423829
O3	C12	1.338231
O4	C12	1.200787
O5	C18	1.366066
O5	C21	1.362528
C6	C7	1.502279
C6	C10	1.509486
C6	C8	1.513800
C6	C9	1.510406
C7	H27	1.084059
C7	C8	1.513633
C7	C11	1.468070
C8	H28	1.084463
C8	C12	1.480515
C9	H30	1.089324
C9	H29	1.091155
C9	H31	1.091213
C10	H33	1.091109
C10	H34	1.091196
C10	H32	1.086521
C11	H35	1.083072
C11	C13	1.327546
C14	C15	1.503375
C14	H36	1.090771
C14	H37	1.091816
C15	C17	1.388371
C15	C16	1.389738
C16	H38	1.083677
C16	C18	1.387242
C17	C19	1.386198
C17	H39	1.082369
C18	C20	1.386288
C19	C20	1.385614
C19	H40	1.081679
C20	H41	1.081925
C21	C23	1.388502
C21	C22	1.389949
C22	H42	1.082569
C22	C24	1.386780
C23	C25	1.385627
C23	H43	1.081942
C24	C26	1.386877
C24	H44	1.082594
C25	H45	1.081931
C25	C26	1.387329
C26	H46	1.081438

Total SCF energy

	Value	Units
Total Energy	-1958.42626792	Eh
Nuclear Repulsion	2521.60781751	Eh
Electronic Energy	-4480.03408543	Eh
One Electron Energy	-7696.08624167	Eh
Two Electron Energy	3216.05215624	Eh
Potential Energy	-3911.05200662	Eh
Kinetic Energy	1952.62573869	Eh
Virial Ratio	2.00297063
Dispersion correction	-0.024426458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.69758	17.63048	-0.06710
y	29.20053	-28.30212	0.89841
z	13.55456	-13.58121	-0.02665
μ [Debye]			2.29095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42626792	Eh
Final Single Point Energy	-1958.45069438
Nuclear Repulsion	2521.60781751	Eh
Dispersion correction	-0.024426458	Eh

Report data

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