Permethrin_trans_CONF79_gas

Title:	Permethrin_trans_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461260
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF79_gas
Cl	3.358083	-0.488402	1.931024
Cl	3.459376	-2.984295	3.372196
O	-1.781555	-2.014458	-1.259611
O	-0.248479	-0.422413	-1.607335
O	-2.717003	3.466946	0.224992
C	1.727682	-2.843418	-1.540961
C	1.743894	-2.126409	-0.222750
C	0.423776	-2.577138	-0.819318
C	2.160247	-4.289181	-1.611884
C	2.109876	-2.057618	-2.771833
C	2.233157	-2.756754	1.008548
C	-0.534392	-1.540833	-1.270139
C	2.921549	-2.149386	1.967756
C	-2.829474	-1.098884	-1.592833
C	-3.074810	-0.110901	-0.488148
C	-2.782973	1.231447	-0.678568
C	-3.570600	-0.544552	0.737039
C	-2.966752	2.135747	0.359806
C	-3.768429	0.366262	1.761430
C	-3.460891	1.706032	1.582836
C	-1.653860	3.913040	-0.506233
C	-1.816633	5.128330	-1.157162
C	-0.440911	3.237315	-0.570786
C	-0.760699	5.670748	-1.871596
C	0.602322	3.788019	-1.299205
C	0.451881	5.002173	-1.952050
H	1.915508	-1.058782	-0.296364
H	-0.039799	-3.448999	-0.371300
H	1.808024	-4.886560	-0.771604
H	1.772479	-4.753216	-2.519821
H	3.248516	-4.363454	-1.638481
H	3.188156	-2.125507	-2.925164
H	1.624147	-2.468319	-3.658904
H	1.847625	-1.005603	-2.703095
H	2.020879	-3.807073	1.164720
H	-2.609426	-0.588975	-2.532727
H	-3.702004	-1.733264	-1.747909
H	-2.386204	1.562293	-1.629724
H	-3.799632	-1.591702	0.890917
H	-4.156457	0.032296	2.714515
H	-3.601178	2.420738	2.382947
H	-2.766387	5.642972	-1.093712
H	-0.304554	2.287006	-0.071864
H	-0.892342	6.619669	-2.374636
H	1.542367	3.255083	-1.351861
H	1.272165	5.423969	-2.516790

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	1.717783
Cl2	C13	1.720111
O3	C12	1.334109
O3	C14	1.430890
O4	C12	1.202627
O5	C21	1.365270
O5	C18	1.361117
C6	C8	1.513884
C6	C9	1.510753
C6	C10	1.509503
C6	C7	1.500682
C7	H27	1.083835
C7	C8	1.517156
C7	C11	1.467245
C8	H28	1.084326
C8	C12	1.481639
C9	H30	1.090891
C9	H31	1.091125
C9	H29	1.089492
C10	H34	1.086387
C10	H32	1.091241
C10	H33	1.091560
C11	C13	1.327727
C11	H35	1.082877
C14	H36	1.091709
C14	H37	1.089860
C14	C15	1.502208
C15	C16	1.386841
C15	C17	1.391023
C16	H38	1.082397
C16	C18	1.389156
C17	C19	1.384953
C17	H39	1.082893
C18	C20	1.387311
C19	H40	1.081883
C19	C20	1.386167
C20	H41	1.081972
C21	C22	1.388212
C21	C23	1.389970
C22	H42	1.082088
C22	C24	1.385507
C23	H43	1.081944
C23	C25	1.386436
C24	H44	1.082049
C24	C26	1.387017
C25	H45	1.081886
C25	C26	1.386726
C26	H46	1.081531

Total SCF energy

	Value	Units
Total Energy	-1958.42655338	Eh
Nuclear Repulsion	2523.30449310	Eh
Electronic Energy	-4481.73104648	Eh
One Electron Energy	-7699.98593249	Eh
Two Electron Energy	3218.25488600	Eh
Potential Energy	-3911.04733644	Eh
Kinetic Energy	1952.62078306	Eh
Virial Ratio	2.00297332
Dispersion correction	-0.022516274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.07782	12.79634	-0.28148
y	-0.03370	-0.99223	-1.02593
z	-26.62525	25.95887	-0.66638
μ [Debye]			3.19076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42655338	Eh
Final Single Point Energy	-1958.44906965
Nuclear Repulsion	2523.3044931	Eh
Dispersion correction	-0.022516274	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License