Permethrin_cis_CONF172_gas

Title:	Permethrin_cis_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411352
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_CONF172_gas
Cl	-4.168621	-0.601257	-1.268150
Cl	-2.729235	0.194922	-3.634390
O	1.023431	1.942289	1.424646
O	0.367727	2.672305	-0.582357
O	3.379430	-2.765836	0.606982
C	-2.431436	2.932283	0.769688
C	-2.409511	1.548376	0.189815
C	-1.255730	2.027964	1.066284
C	-3.375931	3.158702	1.927322
C	-2.295671	4.143814	-0.119674
C	-2.250819	1.301151	-1.248903
C	0.099142	2.257519	0.515783
C	-2.956913	0.418569	-1.945027
C	2.393448	2.017831	1.019807
C	2.784994	0.827324	0.192082
C	2.890069	-0.417526	0.801827
C	3.024726	0.949337	-1.170568
C	3.224266	-1.532695	0.046641
C	3.378195	-0.166922	-1.912969
C	3.471806	-1.411974	-1.313339
C	2.470571	-3.224058	1.514911
C	1.111455	-2.947693	1.419592
C	2.951810	-4.039342	2.530003
C	0.241861	-3.485195	2.356117
C	2.068607	-4.577200	3.452880
C	0.711785	-4.299852	3.375616
H	-3.048328	0.832925	0.694418
H	-1.244061	1.596256	2.060235
H	-3.480101	2.270261	2.551641
H	-3.022638	3.972337	2.563324
H	-4.369510	3.426232	1.563707
H	-3.272998	4.402905	-0.530693
H	-1.944958	4.998480	0.461488
H	-1.608691	4.010681	-0.949227
H	-1.512653	1.869988	-1.796969
H	2.588868	2.949315	0.485847
H	2.951737	2.038960	1.955681
H	2.710521	-0.517502	1.866226
H	2.922808	1.912955	-1.650798
H	3.565808	-0.071205	-2.974056
H	3.736885	-2.289764	-1.887912
H	0.730017	-2.323538	0.621829
H	4.011694	-4.249985	2.586994
H	-0.815445	-3.268470	2.278240
H	2.448053	-5.213175	4.241888
H	0.026616	-4.717089	4.101118

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	1.722337
Cl2	C13	1.719245
O3	C14	1.430576
O3	C12	1.334058
O4	C12	1.204200
O5	C18	1.363340
O5	C21	1.363938
C6	C8	1.512629
C6	C9	1.511110
C6	C10	1.509041
C6	C7	1.500644
C7	C8	1.526242
C7	H27	1.083781
C7	C11	1.468405
C8	C12	1.480346
C8	H28	1.083719
C9	H30	1.091474
C9	H31	1.091324
C9	H29	1.090850
C10	H33	1.091422
C10	H32	1.091436
C10	H34	1.085276
C11	H35	1.081129
C11	C13	1.327444
C14	H36	1.091313
C14	H37	1.089951
C14	C15	1.501913
C15	C17	1.388947
C15	C16	1.390137
C16	H38	1.084056
C16	C18	1.387658
C17	C19	1.386410
C17	H39	1.081466
C18	C20	1.387586
C19	H40	1.081788
C19	C20	1.385090
C20	H41	1.082089
C21	C22	1.390201
C21	C23	1.388053
C22	H42	1.082354
C22	C24	1.386427
C23	H43	1.082115
C23	C25	1.386016
C24	C26	1.387037
C24	H44	1.082095
C25	C26	1.387032
C25	H45	1.082117
C26	H46	1.081618

Total SCF energy

	Value	Units
Total Energy	-1958.42554977	Eh
Nuclear Repulsion	2536.35672687	Eh
Electronic Energy	-4494.78227664	Eh
One Electron Energy	-7725.98865848	Eh
Two Electron Energy	3231.20638185	Eh
Potential Energy	-3911.03996824	Eh
Kinetic Energy	1952.61441847	Eh
Virial Ratio	2.00297608
Dispersion correction	-0.022388195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.63934	-10.62764	0.01170
y	12.61281	-12.06535	0.54747
z	22.50004	-21.42684	1.07320
μ [Debye]			3.06243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42554977	Eh
Final Single Point Energy	-1958.44793796
Nuclear Repulsion	2536.35672687	Eh
Dispersion correction	-0.022388195	Eh

Report data

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