Permethrin_trans_CONF204_gas

Title:	Permethrin_trans_CONF204_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411185
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_CONF204_gas
Cl	4.157069	-1.037541	1.574080
Cl	3.878786	-3.284346	3.360163
O	-1.692455	-1.937206	-0.927723
O	0.003093	-0.562181	-1.426602
O	-2.154711	3.488148	0.701202
C	1.610430	-3.260296	-1.306865
C	1.866019	-2.431503	-0.079889
C	0.443539	-2.724184	-0.504626
C	1.817987	-4.755873	-1.259217
C	1.970385	-2.662385	-2.645116
C	2.380605	-3.019756	1.162862
C	-0.401298	-1.610710	-0.999216
C	3.341179	-2.507445	1.922419
C	-2.646320	-0.960511	-1.357295
C	-2.943614	0.039957	-0.277459
C	-2.396650	1.316058	-0.334757
C	-3.756697	-0.319121	0.791452
C	-2.677292	2.232518	0.671313
C	-4.019394	0.597744	1.796730
C	-3.488622	1.875251	1.740491
C	-1.734741	4.083889	-0.455218
C	-2.603859	4.284344	-1.520176
C	-0.426691	4.536660	-0.516997
C	-2.150057	4.941715	-2.652616
C	0.012633	5.201994	-1.652062
C	-0.843013	5.403336	-2.724030
H	2.189762	-1.417339	-0.284132
H	-0.094153	-3.467982	0.073048
H	2.873502	-5.002082	-1.385239
H	1.482363	-5.207715	-0.326605
H	1.265488	-5.237624	-2.067177
H	3.002923	-2.915320	-2.890757
H	1.335363	-3.069729	-3.434135
H	1.879041	-1.579839	-2.665968
H	1.948592	-3.952673	1.503075
H	-2.306321	-0.467633	-2.269366
H	-3.538811	-1.538721	-1.596431
H	-1.739966	1.578598	-1.153806
H	-4.185067	-1.312608	0.837551
H	-4.653371	0.321721	2.628859
H	-3.695175	2.598393	2.518421
H	-3.626536	3.933847	-1.462136
H	0.236245	4.369185	0.321349
H	-2.826646	5.099674	-3.482092
H	1.033585	5.556984	-1.698353
H	-0.495654	5.919100	-3.608945

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	1.716868
Cl2	C13	1.720379
O3	C12	1.333716
O3	C14	1.431197
O4	C12	1.202333
O5	C21	1.366964
O5	C18	1.360364
C6	C8	1.514146
C6	C9	1.510662
C6	C10	1.509298
C6	C7	1.502562
C7	C8	1.513114
C7	H27	1.083999
C7	C11	1.468084
C8	C12	1.482630
C8	H28	1.084461
C9	H30	1.089298
C9	H29	1.091152
C9	H31	1.090935
C10	H34	1.086593
C10	H32	1.091078
C10	H33	1.091665
C11	H35	1.082919
C11	C13	1.327438
C14	H36	1.091055
C14	H37	1.089978
C14	C15	1.501788
C15	C16	1.389563
C15	C17	1.390184
C16	H38	1.082129
C16	C18	1.389545
C17	C19	1.385725
C17	H39	1.082886
C18	C20	1.388898
C19	C20	1.384524
C19	H40	1.081922
C20	H41	1.082023
C21	C23	1.385573
C21	C22	1.389131
C22	H42	1.082629
C22	C24	1.385819
C23	C25	1.387100
C23	H43	1.081830
C24	C26	1.388005
C24	H44	1.082014
C25	H45	1.081898
C25	C26	1.386284
C26	H46	1.081548

Total SCF energy

	Value	Units
Total Energy	-1958.42635759	Eh
Nuclear Repulsion	2468.06789446	Eh
Electronic Energy	-4426.49425206	Eh
One Electron Energy	-7589.62271760	Eh
Two Electron Energy	3163.12846554	Eh
Potential Energy	-3911.04757471	Eh
Kinetic Energy	1952.62121712	Eh
Virial Ratio	2.00297300
Dispersion correction	-0.021514167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.69958	19.99508	-0.70450
y	1.20549	-1.90833	-0.70285
z	-26.04722	25.26140	-0.78582
μ [Debye]			3.22301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42635759	Eh
Final Single Point Energy	-1958.44787176
Nuclear Repulsion	2468.06789446	Eh
Dispersion correction	-0.021514167	Eh

Report data

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