Permethrin_trans_CONF6_gas

Title:	Permethrin_trans_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461246
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_CONF6_gas
Cl	3.659703	-0.116991	-1.927684
Cl	4.662419	0.571347	0.691345
O	-2.022342	-2.180139	0.818826
O	-1.419926	-1.858191	-1.313416
O	-2.575856	2.837325	0.834506
C	1.270440	-3.119827	-0.306030
C	1.406339	-1.626435	-0.396096
C	0.248400	-2.224409	0.365616
C	2.192924	-3.880501	0.616255
C	0.933997	-3.881120	-1.564587
C	2.459904	-0.908726	0.340185
C	-1.124155	-2.061990	-0.168053
C	3.462556	-0.250711	-0.225612
C	-3.389325	-1.998466	0.479450
C	-3.746089	-0.565482	0.188295
C	-2.980131	0.478192	0.682602
C	-4.883593	-0.285903	-0.560943
C	-3.323997	1.790486	0.385061
C	-5.245728	1.027379	-0.810030
C	-4.462269	2.075322	-0.351816
C	-1.214950	2.778672	0.730894
C	-0.479896	3.403231	1.728086
C	-0.572020	2.166793	-0.340215
C	0.904619	3.417105	1.651247
C	0.812676	2.183514	-0.398511
C	1.558437	2.804214	0.593218
H	1.141836	-1.207463	-1.361208
H	0.310947	-2.191309	1.448081
H	3.157916	-4.048853	0.135600
H	2.381420	-3.361870	1.555708
H	1.766717	-4.854782	0.859788
H	0.323367	-3.309475	-2.258104
H	1.856450	-4.155769	-2.078625
H	0.401616	-4.804369	-1.328333
H	2.430378	-0.911463	1.422849
H	-3.664449	-2.630815	-0.368377
H	-3.937944	-2.354806	1.352914
H	-2.100200	0.282590	1.282314
H	-5.482170	-1.095250	-0.960763
H	-6.131975	1.239968	-1.392974
H	-4.719868	3.103464	-0.568201
H	-0.995699	3.875977	2.553577
H	-1.139516	1.679325	-1.122537
H	1.474191	3.905599	2.430971
H	1.311119	1.711658	-1.235107
H	2.638382	2.808763	0.540312

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	1.718661
Cl2	C13	1.719378
O3	C14	1.420149
O3	C12	1.339638
O4	C12	1.200363
O5	C21	1.366104
O5	C18	1.362933
C6	C7	1.502265
C6	C9	1.510037
C6	C10	1.508883
C6	C8	1.515733
C7	H27	1.084869
C7	C11	1.472146
C7	C8	1.509503
C8	H28	1.084776
C8	C12	1.481584
C9	H30	1.089532
C9	H29	1.091138
C9	H31	1.090956
C10	H33	1.091140
C10	H32	1.086560
C10	H34	1.091620
C11	H35	1.083070
C11	C13	1.326055
C14	C15	1.505156
C14	H37	1.091284
C14	H36	1.092872
C15	C16	1.385744
C15	C17	1.390481
C16	C18	1.388845
C16	H38	1.082679
C17	H39	1.083140
C17	C19	1.384881
C18	C20	1.385562
C19	H40	1.081874
C19	C20	1.386345
C20	H41	1.081784
C21	C23	1.391053
C21	C22	1.387361
C22	H42	1.082117
C22	C24	1.386715
C23	H43	1.082453
C23	C25	1.386023
C24	C26	1.386556
C24	H44	1.082131
C25	H45	1.082121
C25	C26	1.387427
C26	H46	1.081250

Total SCF energy

	Value	Units
Total Energy	-1958.42573335	Eh
Nuclear Repulsion	2639.28299802	Eh
Electronic Energy	-4597.70873138	Eh
One Electron Energy	-7931.69354786	Eh
Two Electron Energy	3333.98481649	Eh
Potential Energy	-3911.04701287	Eh
Kinetic Energy	1952.62127952	Eh
Virial Ratio	2.00297265
Dispersion correction	-0.027119120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.49485	19.24383	-0.25102
y	-15.78573	14.77948	-1.00625
z	2.75443	-2.20844	0.54599
μ [Debye]			2.97906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42573335	Eh
Final Single Point Energy	-1958.45285247
Nuclear Repulsion	2639.28299802	Eh
Dispersion correction	-0.027119120	Eh

Report data

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