Permethrin_cis_CONF161_gas

Title:	Permethrin_cis_CONF161_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461005
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF161_gas
Cl	-5.242206	4.069132	-0.830764
Cl	-3.437355	5.005228	-2.873950
O	-0.794876	-0.757698	-0.724531
O	-0.340218	1.296963	-1.470994
O	3.495591	-2.214514	2.021515
C	-1.872514	2.143077	1.136268
C	-2.882709	2.206541	0.028391
C	-2.029425	0.958973	0.204006
C	-2.408779	1.944011	2.534103
C	-0.641900	3.014598	1.096609
C	-2.732272	3.118528	-1.114649
C	-0.972755	0.565370	-0.754331
C	-3.679113	3.944604	-1.541607
C	0.257092	-1.294342	-1.530053
C	1.603457	-1.079118	-0.897611
C	1.938531	-1.782242	0.253931
C	2.508178	-0.167849	-1.430489
C	3.169167	-1.574736	0.858808
C	3.737600	0.029415	-0.821711
C	4.077078	-0.674835	0.322975
C	3.607051	-3.572173	2.035453
C	3.868837	-4.326398	0.898077
C	3.485486	-4.190188	3.274417
C	4.004244	-5.702657	1.012941
C	3.627657	-5.563694	3.371880
C	3.884147	-6.329566	2.242930
H	-3.909521	2.056207	0.341335
H	-2.556412	0.111694	0.626912
H	-3.306976	1.325555	2.546259
H	-1.663953	1.462355	3.169712
H	-2.662947	2.904437	2.985546
H	0.149077	2.578478	1.708626
H	-0.238137	3.164394	0.099979
H	-0.880091	3.995376	1.510946
H	-1.793463	3.134727	-1.650213
H	0.029803	-2.358098	-1.599778
H	0.226060	-0.873847	-2.536613
H	1.240295	-2.490061	0.686445
H	2.241919	0.398591	-2.312543
H	4.438627	0.739637	-1.239592
H	5.033852	-0.527776	0.806301
H	3.974962	-3.852491	-0.068801
H	3.284821	-3.588663	4.151250
H	4.211485	-6.286271	0.125537
H	3.532509	-6.038782	4.339374
H	3.992150	-7.402542	2.322967

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	1.721646
Cl2	C13	1.720031
O3	C14	1.429507
O3	C12	1.335304
O4	C12	1.203718
O5	C18	1.366659
O5	C21	1.362298
C6	C7	1.500638
C6	C10	1.508487
C6	C8	1.515202
C6	C9	1.510348
C7	C11	1.469997
C7	C8	1.521631
C7	H27	1.083917
C8	H28	1.083719
C8	C12	1.479826
C9	H30	1.091218
C9	H29	1.090593
C9	H31	1.091247
C10	H33	1.085696
C10	H32	1.091059
C10	H34	1.091025
C11	H35	1.080950
C11	C13	1.327103
C14	C15	1.502998
C14	H37	1.091303
C14	H36	1.089999
C15	C16	1.390218
C15	C17	1.390284
C16	H38	1.084255
C16	C18	1.386867
C17	C19	1.386002
C17	H39	1.081558
C18	C20	1.386088
C19	H40	1.081887
C19	C20	1.386189
C20	H41	1.081964
C21	C22	1.389608
C21	C23	1.389875
C22	H42	1.081990
C22	C24	1.387666
C23	H43	1.082097
C23	C25	1.384280
C24	C26	1.385753
C24	H44	1.082146
C25	C26	1.388119
C25	H45	1.082038
C26	H46	1.081364

Total SCF energy

	Value	Units
Total Energy	-1958.42545949	Eh
Nuclear Repulsion	2433.20266157	Eh
Electronic Energy	-4391.62812105	Eh
One Electron Energy	-7519.60314083	Eh
Two Electron Energy	3127.97501978	Eh
Potential Energy	-3911.04206583	Eh
Kinetic Energy	1952.61660635	Eh
Virial Ratio	2.00297491
Dispersion correction	-0.021917633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.40629	-25.04274	0.36356
y	-25.63680	24.68580	-0.95099
z	19.32183	-18.82941	0.49242
μ [Debye]			2.87464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42545949	Eh
Final Single Point Energy	-1958.44737712
Nuclear Repulsion	2433.20266157	Eh
Dispersion correction	-0.021917633	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License