Permethrin_cis_CONF17_gas

Title:	Permethrin_cis_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411354
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_CONF17_gas
Cl	-3.747834	-1.194077	0.023554
Cl	-2.057198	-1.571982	-2.278316
O	0.641335	2.352642	-0.597810
O	1.283667	2.852382	1.479997
O	2.487326	-2.329104	-0.074376
C	-2.226405	2.819366	0.427841
C	-1.992385	1.340476	0.560106
C	-0.985217	2.326011	1.138466
C	-3.284449	3.421509	1.323287
C	-2.165354	3.482831	-0.926188
C	-1.727487	0.480357	-0.600948
C	0.419804	2.534492	0.711450
C	-2.417040	-0.614581	-0.897002
C	1.989425	2.454869	-1.045340
C	2.822596	1.267156	-0.648562
C	2.248868	0.008267	-0.551144
C	4.184089	1.419599	-0.418030
C	3.027386	-1.083720	-0.193020
C	4.961031	0.316366	-0.101234
C	4.388973	-0.939711	0.025283
C	1.265257	-2.454523	0.527648
C	0.952755	-1.767535	1.695155
C	0.350161	-3.324117	-0.044326
C	-0.284527	-1.963370	2.286501
C	-0.881512	-3.516250	0.563258
C	-1.204987	-2.838465	1.728268
H	-2.580111	0.855124	1.330982
H	-1.035723	2.402545	2.218243
H	-4.269963	3.339172	0.862192
H	-3.330483	2.924869	2.292925
H	-3.085410	4.479539	1.501947
H	-3.150184	3.437843	-1.393533
H	-1.898125	4.535564	-0.822049
H	-1.458350	3.029588	-1.613241
H	-0.938262	0.747558	-1.287919
H	1.911241	2.518515	-2.131728
H	2.446805	3.379302	-0.686567
H	1.191322	-0.134663	-0.733704
H	4.636857	2.401670	-0.472352
H	6.020590	0.439274	0.079769
H	4.983818	-1.800246	0.300847
H	1.666236	-1.085369	2.139543
H	0.605448	-3.842716	-0.958909
H	-0.525611	-1.429040	3.196137
H	-1.596619	-4.191085	0.112244
H	-2.169825	-2.985170	2.193082

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	1.718794
Cl2	C13	1.718759
O3	C14	1.424107
O3	C12	1.340264
O4	C12	1.199157
O5	C18	1.362616
O5	C21	1.368070
C6	C7	1.503122
C6	C10	1.509075
C6	C8	1.512923
C6	C9	1.511243
C7	C8	1.523209
C7	H27	1.084084
C7	C11	1.469021
C8	H28	1.083664
C8	C12	1.483203
C9	H29	1.091158
C9	H31	1.091313
C9	H30	1.090398
C10	H33	1.091102
C10	H34	1.085046
C10	H32	1.091020
C11	H35	1.079908
C11	C13	1.327411
C14	H37	1.092012
C14	C15	1.504084
C14	H36	1.091056
C15	C17	1.389261
C15	C16	1.386887
C16	C18	1.388085
C16	H38	1.082664
C17	C19	1.386045
C17	H39	1.082780
C18	C20	1.386475
C19	H40	1.081912
C19	C20	1.385997
C20	H41	1.081802
C21	C23	1.385911
C21	C22	1.390210
C22	C24	1.385247
C22	H42	1.082537
C23	H43	1.081933
C23	C25	1.386756
C24	C26	1.387322
C24	H44	1.082159
C25	H45	1.081755
C25	C26	1.386101
C26	H46	1.080966

Total SCF energy

	Value	Units
Total Energy	-1958.41973785	Eh
Nuclear Repulsion	2728.43410755	Eh
Electronic Energy	-4686.85384540	Eh
One Electron Energy	-8110.06937820	Eh
Two Electron Energy	3423.21553280	Eh
Potential Energy	-3911.05270856	Eh
Kinetic Energy	1952.63297071	Eh
Virial Ratio	2.00296357
Dispersion correction	-0.029719238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.44574	-6.85910	-0.41336
y	21.28880	-20.51433	0.77446
z	8.54170	-8.77096	-0.22925
μ [Debye]			2.30621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.41973785	Eh
Final Single Point Energy	-1958.44945709
Nuclear Repulsion	2728.43410755	Eh
Dispersion correction	-0.029719238	Eh

Report data

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