Permethrin_cis_CONF149_gas

Title:	Permethrin_cis_CONF149_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411366
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_CONF149_gas
Cl	-4.916227	4.351889	-0.701545
Cl	-3.518047	5.171586	1.681652
O	0.738521	1.306323	-1.732737
O	0.087312	2.003821	0.286089
O	1.943508	-3.388752	-0.305957
C	-2.583929	0.590621	-0.582307
C	-2.786399	2.057062	-0.831645
C	-1.540581	1.364681	-1.362662
C	-3.434042	-0.355131	-1.396978
C	-2.294899	0.074802	0.805679
C	-2.744327	3.054106	0.245664
C	-0.188018	1.608503	-0.815370
C	-3.610443	4.050764	0.380555
C	2.096147	1.346130	-1.304001
C	2.432878	0.198441	-0.392929
C	2.075129	-1.095631	-0.751432
C	3.120846	0.415364	0.791747
C	2.391053	-2.160281	0.078011
C	3.449998	-0.657235	1.606576
C	3.084444	-1.948262	1.264516
C	2.668668	-4.508543	-0.019538
C	1.970891	-5.625292	0.416791
C	4.044305	-4.566946	-0.208344
C	2.654249	-6.806117	0.663181
C	4.716169	-5.750608	0.052535
C	4.028189	-6.873845	0.488862
H	-3.499108	2.286712	-1.615321
H	-1.543871	1.188563	-2.432005
H	-4.391437	-0.530036	-0.903339
H	-3.642658	0.035631	-2.393620
H	-2.937822	-1.319857	-1.514654
H	-3.234371	-0.083615	1.337405
H	-1.779684	-0.885461	0.749553
H	-1.680030	0.737310	1.406943
H	-1.963243	2.987379	0.989557
H	2.674844	1.286763	-2.226618
H	2.325847	2.299391	-0.823442
H	1.537557	-1.288557	-1.671854
H	3.383621	1.422730	1.087314
H	3.979098	-0.485892	2.534586
H	3.326271	-2.774822	1.919576
H	0.899511	-5.563722	0.555261
H	4.586580	-3.698156	-0.558830
H	2.106607	-7.675937	1.001128
H	5.787210	-5.794539	-0.094604
H	4.558975	-7.794750	0.688180

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	1.722408
Cl2	C13	1.719777
O3	C12	1.338413
O3	C14	1.424271
O4	C12	1.202204
O5	C18	1.362670
O5	C21	1.364487
C6	C10	1.508679
C6	C9	1.510241
C6	C8	1.515486
C6	C7	1.501204
C7	C8	1.520997
C7	H27	1.083901
C7	C11	1.468490
C8	H28	1.083754
C8	C12	1.479326
C9	H31	1.091228
C9	H30	1.090647
C9	H29	1.091273
C10	H33	1.091193
C10	H32	1.091071
C10	H34	1.085587
C11	H35	1.080704
C11	C13	1.327283
C14	H37	1.091973
C14	H36	1.090705
C14	C15	1.503539
C15	C17	1.387016
C15	C16	1.389651
C16	C18	1.386096
C16	H38	1.083227
C17	C19	1.386635
C17	H39	1.082218
C18	C20	1.390517
C19	H40	1.081900
C19	C20	1.384697
C20	H41	1.082028
C21	C22	1.387229
C21	C23	1.389761
C22	C24	1.386374
C22	H42	1.082044
C23	H43	1.082450
C23	C25	1.385826
C24	H44	1.081992
C24	C26	1.386609
C25	H45	1.081993
C25	C26	1.387573
C26	H46	1.081447

Total SCF energy

	Value	Units
Total Energy	-1958.42518822	Eh
Nuclear Repulsion	2443.90820536	Eh
Electronic Energy	-4402.33339359	Eh
One Electron Energy	-7541.11399578	Eh
Two Electron Energy	3138.78060220	Eh
Potential Energy	-3911.04813787	Eh
Kinetic Energy	1952.62294964	Eh
Virial Ratio	2.00297151
Dispersion correction	-0.022068628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.59053	-20.83600	0.75453
y	-36.98019	35.82243	-1.15776
z	-2.94841	2.54681	-0.40161
μ [Debye]			3.65789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42518822	Eh
Final Single Point Energy	-1958.44725685
Nuclear Repulsion	2443.90820536	Eh
Dispersion correction	-0.022068628	Eh

Report data

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