Permethrin_trans_CONF140_gas

Title:	Permethrin_trans_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461150
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_CONF140_gas
Cl	5.084080	-2.483482	-1.007558
Cl	4.902952	-5.307760	-0.444445
O	-0.804945	-1.405539	1.316974
O	0.639121	-0.094904	0.217588
O	-3.004626	3.701940	-0.485209
C	0.682424	-2.567189	-1.720945
C	1.931706	-2.550200	-0.884892
C	0.578224	-2.449896	-0.214933
C	0.199028	-3.865322	-2.322809
C	0.409659	-1.373569	-2.603616
C	2.736770	-3.759840	-0.673030
C	0.175710	-1.181185	0.435772
C	4.061834	-3.829981	-0.706263
C	-1.397087	-0.264805	1.934222
C	-2.369007	0.419501	1.013946
C	-2.211764	1.761701	0.703877
C	-3.434728	-0.294345	0.472938
C	-3.133346	2.395161	-0.122572
C	-4.334683	0.339802	-0.366317
C	-4.196662	1.687781	-0.661582
C	-2.558588	4.616000	0.425680
C	-1.616767	5.540330	-0.000328
C	-3.062012	4.666584	1.720186
C	-1.180325	6.523355	0.874893
C	-2.609552	5.648027	2.587491
C	-1.668772	6.579428	2.171429
H	2.485069	-1.618791	-0.920140
H	0.219571	-3.340561	0.289201
H	0.315266	-4.719535	-1.656744
H	-0.860833	-3.791696	-2.570844
H	0.741910	-4.087339	-3.243070
H	0.828442	-0.450460	-2.212290
H	0.841149	-1.545463	-3.591106
H	-0.664319	-1.225535	-2.731574
H	2.216743	-4.687349	-0.467610
H	-1.915311	-0.663578	2.807042
H	-0.632636	0.431171	2.284402
H	-1.362582	2.308306	1.095091
H	-3.559768	-1.344169	0.706114
H	-5.163932	-0.213973	-0.786283
H	-4.902360	2.192726	-1.307862
H	-1.234846	5.485870	-1.011241
H	-3.804148	3.949462	2.047121
H	-0.445680	7.243884	0.540450
H	-3.005165	5.688785	3.593949
H	-1.322296	7.345130	2.852096

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	1.717214
Cl2	C13	1.720424
O3	C12	1.337362
O3	C14	1.425798
O4	C12	1.200983
O5	C18	1.362258
O5	C21	1.365348
C6	C8	1.514162
C6	C7	1.503323
C6	C9	1.510318
C6	C10	1.509383
C7	C8	1.513545
C7	C11	1.468415
C7	H27	1.083963
C8	C12	1.481574
C8	H28	1.084466
C9	H30	1.090985
C9	H29	1.089419
C9	H31	1.091280
C10	H32	1.086575
C10	H34	1.091657
C10	H33	1.091269
C11	C13	1.327335
C11	H35	1.083004
C14	H36	1.090592
C14	C15	1.503267
C14	H37	1.091510
C15	C16	1.386495
C15	C17	1.392130
C16	C18	1.390541
C16	H38	1.083021
C17	C19	1.384345
C17	H39	1.082653
C18	C20	1.386203
C19	C20	1.386823
C19	H40	1.081985
C20	H41	1.081969
C21	C23	1.389871
C21	C22	1.386685
C22	C24	1.386662
C22	H42	1.082023
C23	C25	1.385701
C23	H43	1.082551
C24	C26	1.386625
C24	H44	1.081997
C25	C26	1.387690
C25	H45	1.082187
C26	H46	1.081505

Total SCF energy

	Value	Units
Total Energy	-1958.42623110	Eh
Nuclear Repulsion	2428.08776271	Eh
Electronic Energy	-4386.51399381	Eh
One Electron Energy	-7509.42459749	Eh
Two Electron Energy	3122.91060369	Eh
Potential Energy	-3911.04507186	Eh
Kinetic Energy	1952.61884077	Eh
Virial Ratio	2.00297415
Dispersion correction	-0.021798831	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.60083	32.52614	-1.07469
y	17.72942	-17.99788	-0.26846
z	-1.46788	1.74153	0.27366
μ [Debye]			2.90024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4262311	Eh
Final Single Point Energy	-1958.44802993
Nuclear Repulsion	2428.08776271	Eh
Dispersion correction	-0.021798831	Eh

Report data

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