Permethrin_cis_CONF13_gas

Title:	Permethrin_cis_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418196
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_CONF13_gas
Cl	-3.897363	-0.893161	-0.764248
Cl	-2.089508	-1.053648	-3.006222
O	1.329874	2.405921	1.318758
O	0.628140	2.627279	-0.788481
O	2.737052	-2.406114	0.294852
C	-2.222135	2.807267	0.418446
C	-1.987656	1.330565	0.290299
C	-0.949419	2.212869	0.975059
C	-3.236577	3.240629	1.450824
C	-2.221146	3.684403	-0.809042
C	-1.721114	0.680107	-1.001534
C	0.384074	2.440133	0.374300
C	-2.470656	-0.286368	-1.516477
C	2.680442	2.474372	0.869399
C	3.096270	1.237755	0.121094
C	2.699914	-0.012956	0.579771
C	3.893525	1.338346	-1.009263
C	3.085806	-1.154420	-0.109091
C	4.301423	0.189477	-1.670987
C	3.895146	-1.058912	-1.234236
C	1.567273	-2.590686	0.978281
C	0.349230	-2.181279	0.449402
C	1.623818	-3.246107	2.198295
C	-0.814672	-2.431320	1.158658
C	0.450321	-3.497991	2.894248
C	-0.770241	-3.086464	2.381838
H	-2.544805	0.715774	0.988500
H	-0.919446	2.102164	2.052570
H	-3.241758	2.587044	2.323974
H	-3.027819	4.254473	1.796414
H	-4.241386	3.233414	1.025694
H	-3.220797	3.689291	-1.246064
H	-1.972726	4.712235	-0.539958
H	-1.522917	3.367874	-1.576636
H	-0.861945	0.991381	-1.581390
H	2.840931	3.363926	0.256202
H	3.264391	2.586853	1.783734
H	2.083596	-0.097861	1.466398
H	4.183589	2.312061	-1.382908
H	4.922331	0.267818	-2.553551
H	4.192001	-1.958161	-1.757364
H	0.306319	-1.680441	-0.509902
H	2.581926	-3.560868	2.590542
H	-1.764665	-2.122100	0.743993
H	0.494899	-4.015133	3.843728
H	-1.684225	-3.282782	2.926032

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	1.723235
Cl2	C13	1.718526
O3	C14	1.425006
O3	C12	1.337052
O4	C12	1.202768
O5	C21	1.367306
O5	C18	1.360712
C6	C7	1.500683
C6	C8	1.510938
C6	C10	1.508673
C6	C9	1.510861
C7	C8	1.524891
C7	H27	1.084374
C7	C11	1.470705
C8	H28	1.083598
C8	C12	1.480123
C9	H30	1.091280
C9	H31	1.091068
C9	H29	1.090684
C10	H33	1.091127
C10	H34	1.084857
C10	H32	1.091015
C11	H35	1.082264
C11	C13	1.327047
C14	H36	1.092279
C14	H37	1.090714
C14	C15	1.504026
C15	C17	1.386882
C15	C16	1.389878
C16	C18	1.387942
C16	H38	1.083127
C17	C19	1.387141
C17	H39	1.082529
C18	C20	1.389282
C19	H40	1.081935
C19	C20	1.383578
C20	H41	1.081866
C21	C22	1.389588
C21	C23	1.386077
C22	H42	1.083025
C22	C24	1.385725
C23	H43	1.082083
C23	C25	1.387405
C24	C26	1.388293
C24	H44	1.081689
C25	H45	1.082098
C25	C26	1.386250
C26	H46	1.081691

Total SCF energy

	Value	Units
Total Energy	-1958.42495475	Eh
Nuclear Repulsion	2663.85954535	Eh
Electronic Energy	-4622.28450010	Eh
One Electron Energy	-7980.94315961	Eh
Two Electron Energy	3358.65865950	Eh
Potential Energy	-3911.04566851	Eh
Kinetic Energy	1952.62071376	Eh
Virial Ratio	2.00297254
Dispersion correction	-0.026772536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.87931	-7.94189	-0.06259
y	18.39149	-17.62232	0.76917
z	15.73129	-14.77704	0.95425
μ [Debye]			3.11941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42495475	Eh
Final Single Point Energy	-1958.45172729
Nuclear Repulsion	2663.85954535	Eh
Dispersion correction	-0.026772536	Eh

Report data

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