Permethrin_cis_CONF165_gas

Title:	Permethrin_cis_CONF165_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461007
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF165_gas
Cl	-4.770674	0.393771	-1.970990
Cl	-3.104098	1.508314	-4.040630
O	0.639463	1.415955	1.367702
O	0.164417	2.639345	-0.444464
O	3.489328	-3.217978	0.446942
C	-2.627301	2.951781	0.921573
C	-2.761525	1.769877	0.006156
C	-1.594064	1.848383	0.984572
C	-3.582273	3.008318	2.090986
C	-2.296137	4.317180	0.371672
C	-2.576448	1.878006	-1.446918
C	-0.196564	2.027337	0.528593
C	-3.378401	1.332109	-2.352810
C	2.039360	1.439630	1.065777
C	2.428144	0.288959	0.181937
C	2.752114	-0.935393	0.758112
C	2.458965	0.432520	-1.200171
C	3.100662	-2.010922	-0.047945
C	2.809482	-0.647747	-1.995674
C	3.124960	-1.870407	-1.429431
C	3.021736	-3.661760	1.650208
C	1.663597	-3.691634	1.941907
C	3.948388	-4.149825	2.559011
C	1.241874	-4.213192	3.154574
C	3.512094	-4.676955	3.765152
C	2.160348	-4.706724	4.070645
H	-3.509584	1.044668	0.305067
H	-1.680878	1.184222	1.836452
H	-3.826042	2.015739	2.471589
H	-3.154301	3.583608	2.913749
H	-4.517221	3.488853	1.798790
H	-3.212926	4.804464	0.037264
H	-1.858222	4.940517	1.152710
H	-1.602162	4.303662	-0.462409
H	-1.731971	2.437423	-1.823866
H	2.317898	2.392496	0.614406
H	2.533022	1.363386	2.034346
H	2.742471	-1.040952	1.836486
H	2.204225	1.382058	-1.650084
H	2.832924	-0.538695	-3.071690
H	3.400937	-2.715781	-2.045624
H	0.942640	-3.317430	1.226345
H	5.001592	-4.122255	2.312956
H	0.184050	-4.241493	3.379714
H	4.236869	-5.061388	4.470398
H	1.823293	-5.117426	5.012647

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	1.721827
Cl2	C13	1.719019
O3	C12	1.332979
O3	C14	1.432282
O4	C12	1.204866
O5	C18	1.361234
O5	C21	1.365076
C6	C9	1.510859
C6	C10	1.508766
C6	C8	1.512956
C6	C7	1.500967
C7	H27	1.083913
C7	C11	1.468799
C7	C8	1.525263
C8	H28	1.083672
C8	C12	1.480860
C9	H29	1.090640
C9	H30	1.091356
C9	H31	1.091064
C10	H32	1.090769
C10	H34	1.085115
C10	H33	1.091027
C11	C13	1.327318
C11	H35	1.080823
C14	H36	1.090538
C14	H37	1.089790
C14	C15	1.502122
C15	C17	1.389886
C15	C16	1.391392
C16	H38	1.083571
C16	C18	1.388516
C17	C19	1.386602
C17	H39	1.081174
C18	C20	1.388826
C19	C20	1.383855
C19	H40	1.081782
C20	H41	1.081903
C21	C22	1.389432
C21	C23	1.386656
C22	C24	1.385797
C22	H42	1.082514
C23	H43	1.081916
C23	C25	1.386721
C24	C26	1.387932
C24	H44	1.081888
C25	H45	1.081878
C25	C26	1.386156
C26	H46	1.081504

Total SCF energy

	Value	Units
Total Energy	-1958.42582664	Eh
Nuclear Repulsion	2468.30536876	Eh
Electronic Energy	-4426.73119540	Eh
One Electron Energy	-7589.86922230	Eh
Two Electron Energy	3163.13802690	Eh
Potential Energy	-3911.04111834	Eh
Kinetic Energy	1952.61529169	Eh
Virial Ratio	2.00297577
Dispersion correction	-0.021645475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.56314	-14.45370	0.10944
y	4.80116	-4.69262	0.10853
z	28.29739	-26.92752	1.36986
μ [Debye]			3.50388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42582664	Eh
Final Single Point Energy	-1958.44747212
Nuclear Repulsion	2468.30536876	Eh
Dispersion correction	-0.021645475	Eh

Report data

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