Permethrin_trans_CONF320_gas

Title:	Permethrin_trans_CONF320_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417974
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_CONF320_gas
Cl	0.988365	-0.539515	-1.970716
Cl	3.540201	-0.867331	-3.288899
O	-0.485421	-1.770771	1.512453
O	-1.427374	-3.162309	0.030762
O	-0.655119	3.435988	0.310693
C	1.450545	-4.436625	-0.078956
C	1.226805	-3.487044	-1.205507
C	0.951731	-3.034188	0.211827
C	2.867461	-4.715742	0.362922
C	0.533065	-5.625899	0.061077
C	2.323462	-2.858088	-1.971889
C	-0.447674	-2.699516	0.553886
C	2.288223	-1.589425	-2.359968
C	-1.730901	-1.112013	1.753286
C	-1.894386	0.025372	0.785677
C	-1.237928	1.225391	1.028157
C	-2.631507	-0.128858	-0.383997
C	-1.326281	2.263225	0.112033
C	-2.706455	0.910577	-1.298079
C	-2.060030	2.112740	-1.054374
C	-0.910308	4.180154	1.423118
C	-2.115249	4.125832	2.113573
C	0.091028	5.053573	1.829661
C	-2.304271	4.946834	3.215767
C	-0.116324	5.870637	2.928065
C	-1.312062	5.820670	3.630790
H	0.323629	-3.667872	-1.783116
H	1.687116	-2.370128	0.650932
H	3.308562	-5.512762	-0.238731
H	3.512972	-3.841046	0.280458
H	2.886295	-5.041106	1.403799
H	0.451419	-5.928993	1.106115
H	-0.469299	-5.429930	-0.309324
H	0.938097	-6.472014	-0.495811
H	3.178670	-3.454772	-2.266226
H	-2.564031	-1.813003	1.692842
H	-1.664541	-0.745442	2.777357
H	-0.650455	1.353664	1.930038
H	-3.130518	-1.067006	-0.584820
H	-3.277604	0.787454	-2.208565
H	-2.117731	2.930874	-1.760317
H	-2.905058	3.457608	1.796800
H	1.022017	5.088018	1.279428
H	-3.244673	4.902627	3.749181
H	0.667143	6.549278	3.238618
H	-1.468598	6.457681	4.490388

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	1.715651
Cl2	C13	1.718075
O3	C14	1.429400
O3	C12	1.335231
O4	C12	1.203183
O5	C18	1.365759
O5	C21	1.362495
C6	C8	1.516641
C6	C9	1.510236
C6	C10	1.508559
C6	C7	1.490262
C7	C8	1.513136
C7	H27	1.087225
C7	C11	1.478372
C8	H28	1.083780
C8	C12	1.478967
C9	H30	1.090219
C9	H31	1.090707
C9	H29	1.091695
C10	H33	1.086432
C10	H32	1.091163
C10	H34	1.090911
C11	C13	1.327160
C11	H35	1.083534
C14	C15	1.502211
C14	H37	1.089724
C14	H36	1.090480
C15	C16	1.389165
C15	C17	1.391140
C16	H38	1.083959
C16	C18	1.387151
C17	C19	1.386214
C17	H39	1.081417
C18	C20	1.386196
C19	H40	1.081830
C19	C20	1.386526
C20	H41	1.082141
C21	C22	1.389806
C21	C23	1.389537
C22	H42	1.081974
C22	C24	1.387301
C23	C25	1.384587
C23	H43	1.081981
C24	H44	1.082054
C24	C26	1.385753
C25	H45	1.082043
C25	C26	1.387843
C26	H46	1.081293

Total SCF energy

	Value	Units
Total Energy	-1958.42363405	Eh
Nuclear Repulsion	2554.21993985	Eh
Electronic Energy	-4512.64357390	Eh
One Electron Energy	-7761.95664879	Eh
Two Electron Energy	3249.31307489	Eh
Potential Energy	-3911.05853755	Eh
Kinetic Energy	1952.63490350	Eh
Virial Ratio	2.00296457
Dispersion correction	-0.024215915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.70758	9.83660	0.12902
y	-10.86949	10.45712	-0.41237
z	21.00358	-20.39041	0.61317
μ [Debye]			1.90665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42363405	Eh
Final Single Point Energy	-1958.44784996
Nuclear Repulsion	2554.21993985	Eh
Dispersion correction	-0.024215915	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License