Permethrin_trans_CONF115_gas

Title:	Permethrin_trans_CONF115_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411231
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_CONF115_gas
Cl	4.835346	-2.094130	-1.845787
Cl	5.225060	-4.833988	-1.031862
O	-0.520603	-1.343342	1.611571
O	0.682510	-0.104966	0.189146
O	-2.952300	3.698410	-0.248255
C	0.443221	-2.811904	-1.442899
C	1.848319	-2.553313	-0.974418
C	0.707386	-2.491398	0.014076
C	-0.006136	-4.221607	-1.743160
C	-0.193464	-1.784934	-2.347827
C	2.847620	-3.622542	-0.861698
C	0.321207	-1.179013	0.584092
C	4.126853	-3.520387	-1.201694
C	-1.093229	-0.158064	2.156764
C	-2.106599	0.455485	1.229606
C	-2.047283	1.809466	0.937941
C	-3.109241	-0.328370	0.665668
C	-2.998701	2.382845	0.102660
C	-4.039431	0.247969	-0.183123
C	-3.997206	1.605558	-0.462873
C	-2.649235	4.643992	0.687610
C	-1.829098	5.690520	0.292344
C	-3.178139	4.609916	1.972346
C	-1.541560	6.710086	1.186457
C	-2.874910	5.631611	2.858743
C	-2.057139	6.684078	2.473590
H	2.241002	-1.582967	-1.255300
H	0.594193	-3.328954	0.694135
H	0.398330	-4.959765	-1.051346
H	-1.093478	-4.288779	-1.685568
H	0.291831	-4.514907	-2.751010
H	0.181959	-0.778860	-2.179240
H	0.003232	-2.043307	-3.389456
H	-1.276157	-1.764006	-2.209206
H	2.532637	-4.580242	-0.465931
H	-1.568386	-0.485195	3.082473
H	-0.317654	0.566417	2.414133
H	-1.246319	2.414059	1.345838
H	-3.160537	-1.387618	0.883383
H	-4.817757	-0.361136	-0.623723
H	-4.725134	2.063221	-1.119531
H	-1.426165	5.701162	-0.711691
H	-3.826882	3.799074	2.277717
H	-0.901810	7.524942	0.874592
H	-3.290257	5.606057	3.857617
H	-1.827587	7.479188	3.169809

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	1.717855
Cl2	C13	1.720596
O3	C12	1.338417
O3	C14	1.424788
O4	C12	1.200041
O5	C21	1.364484
O5	C18	1.362353
C6	C9	1.509749
C6	C7	1.503544
C6	C8	1.515019
C6	C10	1.509612
C7	C11	1.467842
C7	C8	1.510855
C7	H27	1.083820
C8	H28	1.084801
C8	C12	1.482028
C9	H30	1.090936
C9	H29	1.089530
C9	H31	1.091133
C10	H32	1.086991
C10	H33	1.091071
C10	H34	1.091732
C11	H35	1.083067
C11	C13	1.327581
C14	H37	1.092075
C14	C15	1.504321
C14	H36	1.090746
C15	C16	1.386309
C15	C17	1.392029
C16	H38	1.083262
C16	C18	1.389840
C17	H39	1.082607
C17	C19	1.384870
C18	C20	1.386007
C19	C20	1.386756
C19	H40	1.082095
C20	H41	1.081912
C21	C23	1.389765
C21	C22	1.387112
C22	C24	1.386229
C22	H42	1.081922
C23	C25	1.386185
C23	H43	1.082397
C24	C26	1.386798
C24	H44	1.081910
C25	C26	1.387364
C25	H45	1.082088
C26	H46	1.081487

Total SCF energy

	Value	Units
Total Energy	-1958.42570286	Eh
Nuclear Repulsion	2433.96614911	Eh
Electronic Energy	-4392.39185197	Eh
One Electron Energy	-7521.17378655	Eh
Two Electron Energy	3128.78193458	Eh
Potential Energy	-3911.04555276	Eh
Kinetic Energy	1952.61984990	Eh
Virial Ratio	2.00297337
Dispersion correction	-0.022281727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.64074	34.55458	-1.08616
y	13.71381	-14.11258	-0.39878
z	5.16188	-4.62683	0.53505
μ [Debye]			3.24021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42570286	Eh
Final Single Point Energy	-1958.44798459
Nuclear Repulsion	2433.96614911	Eh
Dispersion correction	-0.022281727	Eh

Report data

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