Permethrin_trans_CONF42_gas

Title:	Permethrin_trans_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417961
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_CONF42_gas
Cl	2.690544	0.508121	1.507903
Cl	3.393308	-1.379108	3.569148
O	-1.908890	-2.283799	-0.812768
O	-0.429970	-0.921919	-1.800183
O	-2.427949	3.185535	0.053324
C	1.601014	-3.171940	-1.027833
C	1.673463	-2.023512	-0.067519
C	0.332959	-2.674739	-0.369458
C	2.070026	-4.541709	-0.596439
C	1.881921	-2.893789	-2.484769
C	2.253794	-2.143095	1.274308
C	-0.676061	-1.855517	-1.082217
C	2.713594	-1.137271	2.008574
C	-3.006847	-1.506355	-1.308942
C	-3.291813	-0.351506	-0.392504
C	-2.737464	0.896616	-0.649398
C	-4.070357	-0.542536	0.743023
C	-2.938330	1.939699	0.245785
C	-4.289753	0.512139	1.614956
C	-3.719132	1.751504	1.378757
C	-1.271753	3.351095	-0.658165
C	-1.258205	4.335631	-1.633934
C	-0.130659	2.605041	-0.389448
C	-0.092572	4.577784	-2.345026
C	1.022296	2.847134	-1.118304
C	1.048938	3.831838	-2.095509
H	1.792860	-1.054002	-0.537664
H	-0.076693	-3.324439	0.395572
H	1.781575	-4.796442	0.423066
H	1.643270	-5.305780	-1.247442
H	3.156486	-4.616895	-0.665153
H	2.949784	-3.006889	-2.677778
H	1.355145	-3.606805	-3.121257
H	1.590718	-1.892714	-2.790191
H	2.317519	-3.126876	1.721965
H	-2.811720	-1.171005	-2.328380
H	-3.847269	-2.199299	-1.331566
H	-2.134978	1.041404	-1.536078
H	-4.505353	-1.513412	0.944982
H	-4.901658	0.367549	2.495441
H	-3.874591	2.575331	2.062744
H	-2.156577	4.906982	-1.827196
H	-0.138572	1.838511	0.374798
H	-0.083119	5.348328	-3.104545
H	1.907081	2.257646	-0.918183
H	1.954117	4.015698	-2.658011

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	1.720034
Cl2	C13	1.719269
O3	C12	1.332627
O3	C14	1.433917
O4	C12	1.203180
O5	C18	1.360014
O5	C21	1.367631
C6	C10	1.509616
C6	C8	1.512822
C6	C9	1.510742
C6	C7	1.498779
C7	C11	1.466828
C7	H27	1.084086
C7	C8	1.520597
C8	H28	1.084064
C8	C12	1.482320
C9	H31	1.091224
C9	H29	1.089717
C9	H30	1.090747
C10	H32	1.091043
C10	H33	1.091330
C10	H34	1.086385
C11	C13	1.327496
C11	H35	1.082720
C14	H36	1.090774
C14	H37	1.089492
C14	C15	1.501579
C15	C16	1.389642
C15	C17	1.389980
C16	H38	1.081737
C16	C18	1.389144
C17	C19	1.385908
C17	H39	1.082871
C18	C20	1.388775
C19	H40	1.081937
C19	C20	1.384711
C20	H41	1.081987
C21	C23	1.389569
C21	C22	1.386225
C22	C24	1.386719
C22	H42	1.082065
C23	H43	1.082452
C23	C25	1.385332
C24	H44	1.081987
C24	C26	1.386268
C25	C26	1.387545
C25	H45	1.081845
C26	H46	1.081463

Total SCF energy

	Value	Units
Total Energy	-1958.42609058	Eh
Nuclear Repulsion	2592.40548678	Eh
Electronic Energy	-4550.83157736	Eh
One Electron Energy	-7838.19623594	Eh
Two Electron Energy	3287.36465858	Eh
Potential Energy	-3911.04788537	Eh
Kinetic Energy	1952.62179480	Eh
Virial Ratio	2.00297257
Dispersion correction	-0.024223244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.26450	11.08316	-0.18133
y	-11.32172	10.12010	-1.20162
z	-22.78776	22.44662	-0.34114
μ [Debye]			3.20826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42609058	Eh
Final Single Point Energy	-1958.45031382
Nuclear Repulsion	2592.40548678	Eh
Dispersion correction	-0.024223244	Eh

Report data

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