Permethrin_cis_CONF33_gas

Title:	Permethrin_cis_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461051
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_CONF33_gas
Cl	-2.693090	-0.691942	0.787147
Cl	-1.409279	-1.171401	-1.747855
O	1.355417	3.179734	0.967550
O	0.690919	3.373520	-1.156567
O	0.707397	-1.739818	0.899266
C	-2.186832	3.738228	-0.107006
C	-1.916491	2.313324	0.291776
C	-0.916693	3.427275	0.630297
C	-3.237073	4.453162	0.713473
C	-2.208844	4.156405	-1.557627
C	-1.569762	1.272362	-0.683718
C	0.428481	3.351565	0.015009
C	-1.857662	-0.017087	-0.557125
C	2.616459	2.682992	0.526053
C	2.486431	1.277306	0.003204
C	1.706642	0.357104	0.692642
C	3.127516	0.892376	-1.165359
C	1.550214	-0.930931	0.203152
C	2.981957	-0.403288	-1.637396
C	2.187858	-1.320546	-0.969357
C	0.865042	-3.095267	0.879027
C	2.097952	-3.692852	1.111830
C	-0.267948	-3.870716	0.682078
C	2.189255	-5.075572	1.135964
C	-0.163565	-5.252798	0.720330
C	1.062681	-5.861633	0.940113
H	-2.469742	1.955861	1.152003
H	-0.894046	3.689768	1.682107
H	-3.225763	4.142425	1.759181
H	-3.079249	5.532670	0.687323
H	-4.234359	4.251347	0.319690
H	-3.201948	3.970756	-1.969718
H	-2.011203	5.226002	-1.640379
H	-1.482375	3.648656	-2.181823
H	-1.022888	1.553646	-1.573681
H	3.057079	3.337244	-0.229085
H	3.250576	2.715985	1.412683
H	1.191632	0.633548	1.604389
H	3.719842	1.608517	-1.720222
H	3.470271	-0.698813	-2.556562
H	2.056572	-2.318162	-1.366327
H	2.978126	-3.084385	1.276160
H	-1.220390	-3.388865	0.507577
H	3.149591	-5.539948	1.317465
H	-1.049338	-5.855793	0.569889
H	1.140402	-6.940131	0.963718

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	1.720592
Cl2	C13	1.717942
O3	C14	1.425447
O3	C12	1.340176
O4	C12	1.200811
O5	C18	1.359858
O5	C21	1.364736
C6	C10	1.509854
C6	C8	1.501186
C6	C9	1.512390
C6	C7	1.504149
C7	C11	1.468132
C7	H27	1.083447
C7	C8	1.534627
C8	C12	1.481150
C8	H28	1.084306
C9	H31	1.091042
C9	H30	1.091297
C9	H29	1.090959
C10	H32	1.091119
C10	H33	1.090847
C10	H34	1.084060
C11	H35	1.081770
C11	C13	1.327249
C14	H37	1.090553
C14	H36	1.091982
C14	C15	1.505401
C15	C17	1.387336
C15	C16	1.389305
C16	H38	1.083023
C16	C18	1.386760
C17	H39	1.082396
C17	C19	1.386633
C18	C20	1.390384
C19	H40	1.081967
C19	C20	1.385002
C20	H41	1.081693
C21	C22	1.389738
C21	C23	1.387003
C22	C24	1.385941
C22	H42	1.082563
C23	H43	1.081562
C23	C25	1.386546
C24	C26	1.387594
C24	H44	1.082050
C25	H45	1.082049
C25	C26	1.386602
C26	H46	1.081552

Total SCF energy

	Value	Units
Total Energy	-1958.42146309	Eh
Nuclear Repulsion	2700.54590123	Eh
Electronic Energy	-4658.96736433	Eh
One Electron Energy	-8054.88357824	Eh
Two Electron Energy	3395.91621391	Eh
Potential Energy	-3911.04887010	Eh
Kinetic Energy	1952.62740700	Eh
Virial Ratio	2.00296731
Dispersion correction	-0.028199146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.39244	-5.21087	0.18157
y	15.85999	-15.53549	0.32450
z	1.32391	-0.97093	0.35298
μ [Debye]			1.30319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42146309	Eh
Final Single Point Energy	-1958.44966224
Nuclear Repulsion	2700.54590123	Eh
Dispersion correction	-0.028199146	Eh

Report data

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