Permethrin_trans_CONF112_gas

Title:	Permethrin_trans_CONF112_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461129
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF112_gas
Cl	2.844322	-4.803134	-3.126815
Cl	5.425892	-4.320629	-1.934495
O	0.295439	0.300553	-0.595399
O	-0.647118	-1.501549	-1.535805
O	-3.041513	3.444720	2.475656
C	1.051751	-3.030890	0.595070
C	1.734505	-3.075007	-0.739975
C	1.293931	-1.742823	-0.162614
C	1.862385	-3.220105	1.855719
C	-0.334199	-3.620876	0.697102
C	3.168512	-3.351196	-0.881754
C	0.203027	-1.006230	-0.842746
C	3.726986	-4.062990	-1.853144
C	-0.687347	1.166123	-1.173603
C	-1.886944	1.321223	-0.282125
C	-1.900863	2.330454	0.672555
C	-2.977102	0.462774	-0.390273
C	-3.001355	2.487591	1.505075
C	-4.063811	0.618467	0.455148
C	-4.086506	1.631013	1.401438
C	-2.611325	4.709165	2.196215
C	-2.903547	5.342113	0.993570
C	-1.907202	5.375863	3.188722
C	-2.479816	6.646498	0.792487
C	-1.497584	6.683148	2.976746
C	-1.775572	7.322898	1.778114
H	1.110667	-3.431701	-1.551393
H	2.072799	-1.109845	0.247709
H	2.830635	-2.721517	1.826066
H	1.321353	-2.819244	2.713933
H	2.041676	-4.280550	2.040113
H	-0.891196	-3.560895	-0.233613
H	-0.261042	-4.673117	0.976722
H	-0.914178	-3.112219	1.469420
H	3.844450	-2.938372	-0.143198
H	-0.177991	2.121780	-1.294931
H	-0.977976	0.806881	-2.161566
H	-1.053088	2.999570	0.764273
H	-2.970457	-0.325927	-1.129676
H	-4.911090	-0.048915	0.370481
H	-4.936755	1.763365	2.057450
H	-3.461878	4.826048	0.223128
H	-1.690113	4.869633	4.120058
H	-2.710655	7.138522	-0.143187
H	-0.950180	7.200450	3.753534
H	-1.449915	8.341000	1.613946

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	1.717308
Cl2	C13	1.720255
O3	C12	1.333193
O3	C14	1.431572
O4	C12	1.203502
O5	C21	1.364540
O5	C18	1.363721
C6	C8	1.513887
C6	C7	1.500148
C6	C9	1.510684
C6	C10	1.509752
C7	C11	1.467228
C7	H27	1.083884
C7	C8	1.517289
C8	H28	1.084279
C8	C12	1.481628
C9	H31	1.091187
C9	H29	1.089485
C9	H30	1.090842
C10	H34	1.091596
C10	H33	1.091215
C10	H32	1.086312
C11	C13	1.327457
C11	H35	1.082950
C14	H36	1.089699
C14	C15	1.502605
C14	H37	1.090684
C15	C17	1.391788
C15	C16	1.389300
C16	C18	1.388836
C16	H38	1.083905
C17	C19	1.385609
C17	H39	1.081115
C18	C20	1.386369
C19	C20	1.386084
C19	H40	1.081873
C20	H41	1.082031
C21	C23	1.387568
C21	C22	1.390098
C22	H42	1.082422
C22	C24	1.386147
C23	H43	1.082027
C23	C25	1.386259
C24	C26	1.387421
C24	H44	1.082063
C25	C26	1.386822
C25	H45	1.081967
C26	H46	1.081451

Total SCF energy

	Value	Units
Total Energy	-1958.42672640	Eh
Nuclear Repulsion	2395.53367568	Eh
Electronic Energy	-4353.96040208	Eh
One Electron Energy	-7444.15224842	Eh
Two Electron Energy	3090.19184634	Eh
Potential Energy	-3911.04529062	Eh
Kinetic Energy	1952.61856422	Eh
Virial Ratio	2.00297455
Dispersion correction	-0.021327956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.23001	24.13331	-0.09670
y	22.65507	-21.89935	0.75571
z	21.55449	-20.89339	0.66110
μ [Debye]			2.56395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4267264	Eh
Final Single Point Energy	-1958.44805435
Nuclear Repulsion	2395.53367568	Eh
Dispersion correction	-0.021327956	Eh

Report data

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