Permethrin_cis_CONF75_gas

Title:	Permethrin_cis_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411278
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF75_gas
Cl	-1.357569	-0.206919	-1.329089
Cl	-0.843651	1.174777	-3.810560
O	0.040198	1.742595	1.621388
O	0.079507	3.076451	-0.174081
O	1.279186	-3.187518	0.008364
C	-2.922884	3.565952	0.349841
C	-2.851782	2.314984	-0.458325
C	-2.009479	2.449361	0.807838
C	-4.160589	3.761223	1.194700
C	-2.375104	4.862280	-0.194782
C	-2.217046	2.277955	-1.793259
C	-0.537219	2.487395	0.673638
C	-1.568510	1.218517	-2.255191
C	1.441443	1.489625	1.482549
C	1.691287	0.432982	0.443115
C	1.412839	-0.895116	0.746655
C	2.133242	0.770234	-0.829704
C	1.589192	-1.878033	-0.216830
C	2.297689	-0.218206	-1.788153
C	2.035628	-1.543541	-1.487245
C	1.558200	-3.767183	1.209781
C	0.626849	-4.666600	1.709601
C	2.744432	-3.530536	1.894645
C	0.886606	-5.334695	2.895733
C	2.986726	-4.199669	3.084190
C	2.063164	-5.101889	3.591804
H	-3.681237	1.621823	-0.344193
H	-2.358910	1.871711	1.655183
H	-4.556104	2.816163	1.569056
H	-3.946202	4.395340	2.056475
H	-4.949565	4.242982	0.614581
H	-1.494704	4.737657	-0.817480
H	-3.145401	5.362904	-0.784970
H	-2.105003	5.531934	0.623194
H	-2.285717	3.146766	-2.435520
H	1.981777	2.408622	1.250022
H	1.758023	1.148553	2.467975
H	1.049679	-1.158484	1.733342
H	2.325963	1.804882	-1.076663
H	2.632588	0.046075	-2.782110
H	2.160600	-2.319677	-2.230638
H	-0.290508	-4.841045	1.162905
H	3.476324	-2.836989	1.500953
H	0.158174	-6.036625	3.279791
H	3.912432	-4.017393	3.614077
H	2.261288	-5.621605	4.519284

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	1.712901
Cl2	C13	1.716539
O3	C12	1.336551
O3	C14	1.430649
O4	C12	1.202483
O5	C18	1.364393
O5	C21	1.362814
C6	C9	1.511235
C6	C10	1.509021
C6	C8	1.513554
C6	C7	1.491009
C7	H27	1.086965
C7	C11	1.478618
C7	C8	1.526663
C8	C12	1.478853
C8	H28	1.083409
C9	H30	1.091202
C9	H31	1.091381
C9	H29	1.090740
C10	H33	1.091927
C10	H32	1.085536
C10	H34	1.091089
C11	C13	1.325288
C11	H35	1.082611
C14	H37	1.089779
C14	H36	1.091139
C14	C15	1.503110
C15	C16	1.390509
C15	C17	1.388932
C16	H38	1.083882
C16	C18	1.387635
C17	C19	1.386608
C17	H39	1.081030
C18	C20	1.387496
C19	C20	1.384101
C19	H40	1.081643
C20	H41	1.081960
C21	C22	1.387871
C21	C23	1.390031
C22	C24	1.385905
C22	H42	1.082059
C23	C25	1.386168
C23	H43	1.082436
C24	C26	1.386724
C24	H44	1.082044
C25	H45	1.082098
C25	C26	1.387314
C26	H46	1.081470

Total SCF energy

	Value	Units
Total Energy	-1958.42103099	Eh
Nuclear Repulsion	2653.51370607	Eh
Electronic Energy	-4611.93473706	Eh
One Electron Energy	-7961.05963680	Eh
Two Electron Energy	3349.12489974	Eh
Potential Energy	-3911.06711770	Eh
Kinetic Energy	1952.64608672	Eh
Virial Ratio	2.00295750
Dispersion correction	-0.026877119	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.48221	3.08395	-0.39826
y	9.99200	-9.68908	0.30292
z	21.95998	-21.09013	0.86985
μ [Debye]			2.55069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42103099	Eh
Final Single Point Energy	-1958.44790811
Nuclear Repulsion	2653.51370607	Eh
Dispersion correction	-0.026877119	Eh

Report data

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