Permethrin_trans_CONF26_gas

Title:	Permethrin_trans_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461191
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_CONF26_gas
Cl	1.525876	0.561534	0.473109
Cl	4.144440	0.029162	1.571293
O	-1.799819	-2.490404	0.392409
O	-1.134948	-2.051560	-1.698312
O	-1.827816	2.471963	1.338006
C	1.382804	-3.715267	-0.849226
C	1.688845	-2.260678	-0.736994
C	0.446238	-2.811903	-0.066971
C	2.172647	-4.694599	-0.013839
C	0.981327	-4.271037	-2.193760
C	2.806314	-1.756021	0.089944
C	-0.880601	-2.407978	-0.580264
C	2.819332	-0.549153	0.641194
C	-3.116586	-2.070651	0.070856
C	-3.252599	-0.577096	-0.048981
C	-2.444110	0.280063	0.687719
C	-4.235405	-0.044444	-0.873067
C	-2.627966	1.649196	0.593193
C	-4.422930	1.327295	-0.946795
C	-3.619203	2.185651	-0.214838
C	-0.788386	3.106782	0.728620
C	-0.047004	3.969933	1.529358
C	-0.443496	2.920709	-0.604748
C	1.033649	4.645330	0.992382
C	0.643313	3.610436	-1.127018
C	1.386306	4.472880	-0.340030
H	1.476070	-1.672111	-1.625679
H	0.494719	-2.925825	1.009800
H	3.112106	-4.954389	-0.506327
H	2.410620	-4.308961	0.977833
H	1.607674	-5.617689	0.123021
H	0.328729	-5.137817	-2.075802
H	0.465147	-3.544664	-2.815470
H	1.871719	-4.600845	-2.731924
H	3.675429	-2.385178	0.240904
H	-3.467117	-2.554873	-0.843831
H	-3.729437	-2.435467	0.896950
H	-1.662339	-0.100726	1.332866
H	-4.856295	-0.703909	-1.466963
H	-5.193287	1.732076	-1.589472
H	-3.750375	3.258313	-0.272953
H	-0.323601	4.100198	2.567361
H	-1.000110	2.243122	-1.238020
H	1.606152	5.313127	1.622590
H	0.909604	3.457331	-2.164528
H	2.232380	5.002877	-0.755423

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	1.713157
Cl2	C13	1.719140
O3	C12	1.340839
O3	C14	1.418966
O4	C12	1.200732
O5	C21	1.361896
O5	C18	1.368186
C6	C8	1.518270
C6	C7	1.490666
C6	C10	1.509250
C6	C9	1.510237
C7	C8	1.515537
C7	C11	1.478933
C7	H27	1.086943
C8	H28	1.083865
C8	C12	1.478894
C9	H29	1.092071
C9	H30	1.090303
C9	H31	1.090881
C10	H33	1.086546
C10	H34	1.091417
C10	H32	1.091378
C11	C13	1.326867
C11	H35	1.083507
C14	C15	1.504516
C14	H37	1.091379
C14	H36	1.092701
C15	C16	1.389641
C15	C17	1.388792
C16	C18	1.384653
C16	H38	1.082765
C17	H39	1.083102
C17	C19	1.386459
C18	C20	1.386812
C19	C20	1.385104
C19	H40	1.081819
C20	H41	1.082214
C21	C22	1.391351
C21	C23	1.389763
C22	H42	1.082093
C22	C24	1.382865
C23	H43	1.081655
C23	C25	1.389116
C24	H44	1.082070
C24	C26	1.389038
C25	C26	1.383907
C25	H45	1.082025
C26	H46	1.081337

Total SCF energy

	Value	Units
Total Energy	-1958.42386414	Eh
Nuclear Repulsion	2655.30354995	Eh
Electronic Energy	-4613.72741409	Eh
One Electron Energy	-7964.29843382	Eh
Two Electron Energy	3350.57101973	Eh
Potential Energy	-3911.05057132	Eh
Kinetic Energy	1952.62670718	Eh
Virial Ratio	2.00296890
Dispersion correction	-0.025937398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.01992	10.91640	-0.10352
y	-16.00985	15.09803	-0.91182
z	-12.48851	12.33669	-0.15182
μ [Debye]			2.36426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42386414	Eh
Final Single Point Energy	-1958.44980154
Nuclear Repulsion	2655.30354995	Eh
Dispersion correction	-0.025937398	Eh

Report data

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