Permethrin_cis_CONF137_gas

Title:	Permethrin_cis_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418190
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF137_gas
Cl	-2.184857	1.275567	2.692807
Cl	-2.733679	-0.789720	0.756615
O	1.240581	3.125316	-0.118913
O	-0.021903	2.301441	-1.767836
O	1.849903	-2.589723	-1.316541
C	-2.262575	4.208348	-0.853311
C	-2.218109	3.218430	0.270741
C	-0.933886	3.897035	-0.220602
C	-2.827231	5.568986	-0.510498
C	-2.609493	3.783179	-2.259918
C	-2.426655	1.776371	0.062766
C	0.105325	3.030011	-0.822653
C	-2.448059	0.877798	1.038412
C	2.239756	2.149165	-0.398780
C	1.804900	0.772613	0.024778
C	2.037029	-0.312722	-0.804902
C	1.178216	0.577452	1.251227
C	1.642685	-1.585869	-0.418040
C	0.774395	-0.693909	1.621888
C	0.999505	-1.784103	0.795645
C	2.145763	-3.850220	-0.891126
C	3.042039	-4.095472	0.142758
C	1.558875	-4.904439	-1.576409
C	3.339719	-5.404466	0.487352
C	1.874579	-6.208359	-1.228258
C	2.759990	-6.465935	-0.192570
H	-2.548416	3.582071	1.237461
H	-0.537964	4.644453	0.457619
H	-2.594503	5.867519	0.512666
H	-2.425879	6.333375	-1.177661
H	-3.913202	5.571041	-0.616282
H	-2.213777	2.814257	-2.543726
H	-3.694700	3.761513	-2.374005
H	-2.217841	4.507804	-2.974943
H	-2.575008	1.403458	-0.941332
H	2.513078	2.160039	-1.456289
H	3.107367	2.476204	0.175863
H	2.501835	-0.175999	-1.773525
H	0.983816	1.414444	1.909089
H	0.261284	-0.840327	2.562902
H	0.662937	-2.769374	1.089957
H	3.507227	-3.273826	0.671936
H	0.864945	-4.695434	-2.379841
H	4.038269	-5.593207	1.291873
H	1.416919	-7.027364	-1.767246
H	2.999830	-7.484606	0.079989

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	1.721778
Cl2	C13	1.715111
O3	C14	1.424622
O3	C12	1.339081
O4	C12	1.200155
O5	C21	1.362851
O5	C18	1.363072
C6	C7	1.498468
C6	C10	1.509856
C6	C8	1.504211
C6	C9	1.512512
C7	H27	1.084382
C7	C8	1.533346
C7	C11	1.471829
C8	H28	1.084146
C8	C12	1.481268
C9	H31	1.091113
C9	H29	1.090939
C9	H30	1.091091
C10	H33	1.091403
C10	H34	1.090749
C10	H32	1.084411
C11	H35	1.081335
C11	C13	1.326566
C14	H36	1.092313
C14	C15	1.504459
C14	H37	1.090834
C15	C17	1.391042
C15	C16	1.385715
C16	C18	1.387830
C16	H38	1.083037
C17	H39	1.082187
C17	C19	1.384493
C18	C20	1.387807
C19	H40	1.081771
C19	C20	1.386317
C20	H41	1.081969
C21	C23	1.387598
C21	C22	1.390099
C22	C24	1.385938
C22	H42	1.082373
C23	H43	1.082000
C23	C25	1.386032
C24	C26	1.387478
C24	H44	1.082058
C25	C26	1.386704
C25	H45	1.082003
C26	H46	1.081435

Total SCF energy

	Value	Units
Total Energy	-1958.42139509	Eh
Nuclear Repulsion	2601.74444957	Eh
Electronic Energy	-4560.16584466	Eh
One Electron Energy	-7857.20274917	Eh
Two Electron Energy	3297.03690451	Eh
Potential Energy	-3911.05510865	Eh
Kinetic Energy	1952.63371356	Eh
Virial Ratio	2.00296404
Dispersion correction	-0.026097320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.09284	-7.03679	0.05605
y	10.87103	-10.19444	0.67659
z	-12.57361	12.90611	0.33249
μ [Debye]			1.92149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42139509	Eh
Final Single Point Energy	-1958.44749241
Nuclear Repulsion	2601.74444957	Eh
Dispersion correction	-0.026097320	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License