Permethrin_cis_CONF156_gas

Title:	Permethrin_cis_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418179
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_CONF156_gas
Cl	-5.528135	2.710196	-0.058780
Cl	-5.296681	-0.118624	-0.561668
O	0.674035	1.764533	1.720695
O	-0.453172	0.370116	0.390827
O	3.508683	-2.537393	-1.004903
C	-1.226675	3.072710	-1.029945
C	-2.389730	2.701166	-0.155364
C	-0.981679	2.715173	0.421635
C	-1.075158	4.536749	-1.369397
C	-0.778130	2.160157	-2.144502
C	-3.151053	1.458932	-0.344465
C	-0.261841	1.481398	0.809942
C	-4.475163	1.373184	-0.321791
C	1.524036	0.691617	2.124419
C	2.517038	0.325457	1.057153
C	2.539667	-0.961242	0.540503
C	3.412625	1.277915	0.580760
C	3.469389	-1.301233	-0.434754
C	4.323279	0.934492	-0.404699
C	4.363702	-0.354818	-0.912154
C	3.220971	-3.638357	-0.249028
C	3.852980	-3.868396	0.966794
C	2.315325	-4.556428	-0.757859
C	3.570773	-5.028355	1.670194
C	2.047625	-5.717183	-0.047345
C	2.668871	-5.956526	1.168812
H	-2.987874	3.539548	0.182830
H	-0.767906	3.556599	1.070452
H	-1.411250	5.183999	-0.558407
H	-0.031644	4.779586	-1.577510
H	-1.659401	4.787702	-2.256205
H	-0.862113	1.102954	-1.912343
H	-1.374999	2.355112	-3.036820
H	0.265814	2.356462	-2.394263
H	-2.610445	0.538523	-0.511723
H	2.035145	1.071131	3.009563
H	0.934316	-0.177488	2.422512
H	1.817452	-1.690757	0.885094
H	3.397596	2.285591	0.976915
H	5.020766	1.673465	-0.776650
H	5.077397	-0.631194	-1.676934
H	4.563845	-3.150845	1.356425
H	1.830816	-4.359280	-1.705089
H	4.065990	-5.209614	2.615090
H	1.341351	-6.433416	-0.446109
H	2.455537	-6.861396	1.721373

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	1.722070
Cl2	C13	1.719862
O3	C14	1.427110
O3	C12	1.336226
O4	C12	1.203002
O5	C21	1.366106
O5	C18	1.361876
C6	C9	1.510495
C6	C7	1.501877
C6	C8	1.514906
C6	C10	1.508702
C7	C8	1.521753
C7	H27	1.083991
C7	C11	1.469189
C8	H28	1.083817
C8	C12	1.480253
C9	H29	1.090686
C9	H30	1.091422
C9	H31	1.091213
C10	H33	1.091096
C10	H32	1.085647
C10	H34	1.091208
C11	C13	1.327077
C11	H35	1.080456
C14	H36	1.090295
C14	C15	1.503058
C14	H37	1.091775
C15	C16	1.386735
C15	C17	1.391475
C16	H38	1.082834
C16	C18	1.389641
C17	H39	1.082855
C17	C19	1.385049
C18	C20	1.386870
C19	C20	1.386169
C19	H40	1.082089
C20	H41	1.081958
C21	C22	1.389452
C21	C23	1.386347
C22	C24	1.385611
C22	H42	1.082599
C23	H43	1.082063
C23	C25	1.387028
C24	H44	1.082092
C24	C26	1.387917
C25	C26	1.386459
C25	H45	1.082047
C26	H46	1.081492

Total SCF energy

	Value	Units
Total Energy	-1958.42513634	Eh
Nuclear Repulsion	2470.65637773	Eh
Electronic Energy	-4429.08151407	Eh
One Electron Energy	-7594.74803297	Eh
Two Electron Energy	3165.66651890	Eh
Potential Energy	-3911.04477194	Eh
Kinetic Energy	1952.61963560	Eh
Virial Ratio	2.00297319
Dispersion correction	-0.022156622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.24469	-33.22221	1.02248
y	1.50720	-0.90333	0.60387
z	-1.89437	2.27638	0.38201
μ [Debye]			3.17068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42513634	Eh
Final Single Point Energy	-1958.44729296
Nuclear Repulsion	2470.65637773	Eh
Dispersion correction	-0.022156622	Eh

Report data

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