Permethrin_trans_CONF40_gas

Title:	Permethrin_trans_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411146
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_CONF40_gas
Cl	3.741269	-3.689670	1.157427
Cl	4.933189	-4.032824	-1.448242
O	-1.613894	-1.116280	-1.411276
O	-0.936818	-1.516849	0.688689
O	-2.629069	3.585174	0.067377
C	1.669231	-0.124938	-0.444800
C	1.873576	-1.604371	-0.283184
C	0.667203	-1.094851	-1.039793
C	2.512711	0.644657	-1.433069
C	1.327519	0.679422	0.784502
C	2.917354	-2.332045	-1.016554
C	-0.682431	-1.275397	-0.458735
C	3.747570	-3.227434	-0.496483
C	-2.975149	-1.202632	-1.033912
C	-3.549692	0.110324	-0.568770
C	-2.785235	1.259253	-0.456049
C	-4.907608	0.163334	-0.262266
C	-3.372664	2.441634	-0.021889
C	-5.486380	1.349706	0.150180
C	-4.720297	2.499920	0.282535
C	-1.565950	3.615987	0.919884
C	-0.540847	4.500880	0.607526
C	-1.499363	2.843893	2.073816
C	0.547728	4.616771	1.456366
C	-0.400608	2.969613	2.911405
C	0.626291	3.851306	2.611446
H	1.650889	-1.981642	0.708372
H	0.698402	-1.175275	-2.120929
H	2.695733	0.101183	-2.359394
H	2.018711	1.580571	-1.697765
H	3.482013	0.891807	-0.997656
H	2.245406	1.024427	1.262664
H	0.745918	1.565984	0.524520
H	0.762215	0.114646	1.521182
H	3.029438	-2.134487	-2.075669
H	-3.501658	-1.535437	-1.929961
H	-3.116826	-1.962803	-0.261640
H	-1.733328	1.261351	-0.709847
H	-5.516448	-0.728681	-0.351671
H	-6.542716	1.381246	0.381271
H	-5.159859	3.431482	0.612748
H	-0.609076	5.095801	-0.293898
H	-2.291496	2.150519	2.323642
H	1.341566	5.308921	1.207988
H	-0.352392	2.367316	3.808987
H	1.478588	3.942222	3.270886

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	1.717300
Cl2	C13	1.720520
O3	C12	1.341744
O3	C14	1.415230
O4	C12	1.199831
O5	C18	1.366962
O5	C21	1.363063
C6	C7	1.502198
C6	C8	1.516182
C6	C10	1.508292
C6	C9	1.510103
C7	C11	1.468609
C7	H27	1.084023
C7	C8	1.512416
C8	H28	1.084572
C8	C12	1.480452
C9	H30	1.090887
C9	H31	1.090969
C9	H29	1.089467
C10	H34	1.086848
C10	H33	1.091715
C10	H32	1.090955
C11	C13	1.327198
C11	H35	1.083197
C14	C15	1.506755
C14	H36	1.091272
C14	H37	1.092857
C15	C17	1.393087
C15	C16	1.384608
C16	H38	1.082093
C16	C18	1.389817
C17	C19	1.382956
C17	H39	1.083684
C18	C20	1.382818
C19	C20	1.388306
C19	H40	1.081778
C20	H41	1.081695
C21	C22	1.389762
C21	C23	1.390008
C22	H42	1.082197
C22	C24	1.385264
C23	C25	1.387308
C23	H43	1.081968
C24	H44	1.082101
C24	C26	1.387919
C25	H45	1.082007
C25	C26	1.386319
C26	H46	1.081451

Total SCF energy

	Value	Units
Total Energy	-1958.42613976	Eh
Nuclear Repulsion	2541.92780027	Eh
Electronic Energy	-4500.35394003	Eh
One Electron Energy	-7736.84770951	Eh
Two Electron Energy	3236.49376948	Eh
Potential Energy	-3911.03982531	Eh
Kinetic Energy	1952.61368555	Eh
Virial Ratio	2.00297676
Dispersion correction	-0.025389578	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.54102	20.07351	-0.46751
y	29.35540	-28.87081	0.48458
z	1.65007	-2.13737	-0.48730
μ [Debye]			2.11268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42613976	Eh
Final Single Point Energy	-1958.45152934
Nuclear Repulsion	2541.92780027	Eh
Dispersion correction	-0.025389578	Eh

Report data

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