Permethrin_trans_CONF41_gas

Title:	Permethrin_trans_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411145
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_CONF41_gas
Cl	2.613585	0.529324	1.578083
Cl	3.290459	-1.381663	3.626301
O	-1.892286	-2.312491	-0.843751
O	-0.429233	-0.939446	-1.838573
O	-2.379295	3.169718	-0.051386
C	1.650506	-3.125053	-1.043696
C	1.669013	-1.994227	-0.060366
C	0.354513	-2.679333	-0.403784
C	2.152554	-4.488266	-0.628732
C	1.955338	-2.810219	-2.488302
C	2.221123	-2.124147	1.292067
C	-0.664084	-1.873104	-1.116845
C	2.649455	-1.123464	2.051964
C	-2.997121	-1.538365	-1.330081
C	-3.260167	-0.370253	-0.423718
C	-2.714976	0.874553	-0.712429
C	-4.005950	-0.545928	0.736403
C	-2.888051	1.928461	0.175774
C	-4.200544	0.519733	1.600479
C	-3.635917	1.755850	1.332573
C	-1.204758	3.313836	-0.736479
C	-1.149650	4.309278	-1.700203
C	-0.085522	2.539263	-0.455828
C	0.034175	4.532915	-2.386467
C	1.086294	2.764226	-1.159947
C	1.154346	3.759135	-2.124517
H	1.770118	-1.012777	-0.509568
H	-0.049858	-3.354234	0.342003
H	3.241996	-4.528620	-0.677086
H	1.852679	-4.772385	0.379649
H	1.762729	-5.251773	-1.303135
H	3.028641	-2.903989	-2.661403
H	1.452358	-3.516373	-3.151365
H	1.655330	-1.806983	-2.777642
H	2.287683	-3.113434	1.727394
H	-2.820366	-1.217634	-2.357626
H	-3.839381	-2.229392	-1.327462
H	-2.137653	1.009340	-1.617278
H	-4.434032	-1.514184	0.964088
H	-4.786785	0.386646	2.500011
H	-3.770007	2.588050	2.010923
H	-2.030808	4.903616	-1.903283
H	-0.123649	1.763688	0.298203
H	0.075044	5.312131	-3.136061
H	1.953923	2.153276	-0.948964
H	2.074156	3.928996	-2.667360

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	1.719755
Cl2	C13	1.719328
O3	C12	1.332712
O3	C14	1.434032
O4	C12	1.203230
O5	C18	1.360571
O5	C21	1.367355
C6	C7	1.498682
C6	C10	1.509612
C6	C9	1.510827
C6	C8	1.512532
C7	H27	1.084089
C7	C8	1.521584
C7	C11	1.466554
C8	H28	1.084069
C8	C12	1.481891
C9	H29	1.091261
C9	H30	1.089716
C9	H31	1.090746
C10	H32	1.091209
C10	H33	1.091465
C10	H34	1.086372
C11	H35	1.082880
C11	C13	1.327508
C14	H36	1.090853
C14	H37	1.089462
C14	C15	1.501723
C15	C17	1.390300
C15	C16	1.389291
C16	H38	1.081768
C16	C18	1.389094
C17	C19	1.385687
C17	H39	1.082873
C18	C20	1.388266
C19	C20	1.385122
C19	H40	1.081919
C20	H41	1.081987
C21	C23	1.389754
C21	C22	1.386617
C22	C24	1.386511
C22	H42	1.082090
C23	H43	1.082374
C23	C25	1.385476
C24	C26	1.386411
C24	H44	1.082007
C25	H45	1.081921
C25	C26	1.387397
C26	H46	1.081472

Total SCF energy

	Value	Units
Total Energy	-1958.42589185	Eh
Nuclear Repulsion	2600.08512972	Eh
Electronic Energy	-4558.51102157	Eh
One Electron Energy	-7853.55157663	Eh
Two Electron Energy	3295.04055506	Eh
Potential Energy	-3911.04745377	Eh
Kinetic Energy	1952.62156192	Eh
Virial Ratio	2.00297258
Dispersion correction	-0.024468565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.18516	10.02432	-0.16084
y	-11.16606	9.95445	-1.21160
z	-23.16198	22.84281	-0.31917
μ [Debye]			3.21084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42589185	Eh
Final Single Point Energy	-1958.45036042
Nuclear Repulsion	2600.08512972	Eh
Dispersion correction	-0.024468565	Eh

Report data

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