Permethrin_trans_CONF146_gas

Title:	Permethrin_trans_CONF146_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411209
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF146_gas
Cl	2.505555	0.945333	0.217450
Cl	4.946882	-0.439961	0.892951
O	-1.398576	-1.871171	0.234315
O	-1.334403	-3.876694	1.214416
O	-2.175283	2.903373	-1.064129
C	1.004726	-3.015608	-1.376301
C	1.388783	-1.925209	-0.416423
C	0.595438	-3.118718	0.076688
C	2.040672	-4.011020	-1.843631
C	-0.006919	-2.684995	-2.447359
C	2.764932	-1.732855	0.055194
C	-0.799177	-3.015856	0.570680
C	3.320180	-0.561870	0.343957
C	-2.738365	-1.685429	0.667434
C	-3.261723	-0.391021	0.113990
C	-2.418556	0.668490	-0.197304
C	-4.635000	-0.248559	-0.052388
C	-2.956178	1.857359	-0.676470
C	-5.159517	0.943798	-0.523299
C	-4.326205	2.004046	-0.837288
C	-1.040257	3.214924	-0.373331
C	-1.008249	3.255119	1.015487
C	0.081235	3.558236	-1.113739
C	0.159234	3.638628	1.656187
C	1.238690	3.952651	-0.459894
C	1.285584	3.989885	0.925857
H	0.818112	-1.011906	-0.528196
H	1.146789	-3.861569	0.642234
H	1.553451	-4.912950	-2.216460
H	2.635915	-3.593117	-2.657123
H	2.725727	-4.320999	-1.055563
H	-0.701673	-1.901622	-2.154894
H	0.510041	-2.345043	-3.346123
H	-0.588502	-3.568549	-2.716868
H	3.387622	-2.608221	0.191956
H	-3.365166	-2.518622	0.339773
H	-2.771545	-1.673129	1.761410
H	-1.347078	0.573267	-0.077171
H	-5.296853	-1.073852	0.180118
H	-6.228612	1.049022	-0.651247
H	-4.724724	2.936883	-1.213256
H	-1.886795	2.995160	1.592034
H	0.038045	3.522573	-2.194245
H	0.183934	3.669361	2.737351
H	2.110970	4.223327	-1.039907
H	2.192102	4.290158	1.433150

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	1.717929
Cl2	C13	1.721167
O3	C14	1.420256
O3	C12	1.335187
O4	C12	1.200793
O5	C18	1.361698
O5	C21	1.364753
C6	C9	1.510770
C6	C7	1.502610
C6	C8	1.513052
C6	C10	1.509932
C7	H27	1.082719
C7	C11	1.467382
C7	C8	1.515592
C8	H28	1.084278
C8	C12	1.483091
C9	H31	1.089238
C9	H29	1.090809
C9	H30	1.091204
C10	H32	1.087149
C10	H34	1.091578
C10	H33	1.091142
C11	H35	1.082918
C11	C13	1.327739
C14	H37	1.094548
C14	H36	1.092910
C14	C15	1.501897
C15	C17	1.390635
C15	C16	1.389388
C16	H38	1.082388
C16	C18	1.389981
C17	C19	1.385132
C17	H39	1.083151
C18	C20	1.387211
C19	C20	1.384602
C19	H40	1.081853
C20	H41	1.081829
C21	C22	1.389768
C21	C23	1.387015
C22	H42	1.082510
C22	C24	1.385854
C23	H43	1.081957
C23	C25	1.386643
C24	C26	1.387598
C24	H44	1.081883
C25	H45	1.081921
C25	C26	1.387044
C26	H46	1.081335

Total SCF energy

	Value	Units
Total Energy	-1958.42414471	Eh
Nuclear Repulsion	2604.12809360	Eh
Electronic Energy	-4562.55223831	Eh
One Electron Energy	-7861.12446217	Eh
Two Electron Energy	3298.57222386	Eh
Potential Energy	-3911.04061509	Eh
Kinetic Energy	1952.61647038	Eh
Virial Ratio	2.00297430
Dispersion correction	-0.024733318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.17984	19.04978	-0.13006
y	-10.98842	10.98080	-0.00762
z	-10.77813	10.29988	-0.47825
μ [Debye]			1.25991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42414471	Eh
Final Single Point Energy	-1958.44887803
Nuclear Repulsion	2604.1280936	Eh
Dispersion correction	-0.024733318	Eh

Report data

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