Permethrin_cis_CONF39_gas

Title:	Permethrin_cis_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411307
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_CONF39_gas
Cl	-0.935706	-0.080083	1.843978
Cl	-2.972307	-1.625110	0.491743
O	0.866110	2.700959	-0.620724
O	-0.797977	1.468227	-1.484842
O	2.082983	-2.385238	0.830254
C	-2.625503	3.565935	-0.061001
C	-2.477639	2.400121	0.857005
C	-1.237849	3.046926	0.258515
C	-2.976114	4.896111	0.563669
C	-3.225631	3.377210	-1.432801
C	-2.935127	1.047993	0.474740
C	-0.406623	2.305310	-0.715076
C	-2.361118	-0.071212	0.888923
C	1.858555	2.003468	-1.379731
C	2.552169	0.998563	-0.505866
C	1.989244	-0.258650	-0.310278
C	3.724164	1.342580	0.156224
C	2.602246	-1.160239	0.550211
C	4.328264	0.435397	1.013149
C	3.774844	-0.817088	1.211996
C	1.351561	-3.051786	-0.112935
C	0.104278	-3.529760	0.253206
C	1.861841	-3.297980	-1.381652
C	-0.632492	-4.275823	-0.654466
C	1.110502	-4.034803	-2.282613
C	-0.135941	-4.528915	-1.923507
H	-2.589443	2.611833	1.917446
H	-0.662013	3.656161	0.944725
H	-4.058278	5.002990	0.657743
H	-2.546201	5.007945	1.559829
H	-2.612025	5.722055	-0.049339
H	-4.312851	3.458486	-1.373035
H	-2.877951	4.160181	-2.108426
H	-2.980349	2.420756	-1.885979
H	-3.815398	0.953392	-0.148963
H	1.413671	1.532500	-2.256494
H	2.559807	2.766497	-1.718092
H	1.069291	-0.522113	-0.817757
H	4.161710	2.321823	0.007416
H	5.242380	0.701870	1.526999
H	4.239538	-1.532631	1.877455
H	-0.281438	-3.314728	1.240484
H	2.838758	-2.922818	-1.658902
H	-1.605264	-4.652168	-0.367244
H	1.506497	-4.229141	-3.270614
H	-0.715708	-5.106950	-2.630223

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	1.715811
Cl2	C13	1.716363
O3	C14	1.430920
O3	C12	1.336147
O4	C12	1.202666
O5	C21	1.367066
O5	C18	1.359662
C6	C8	1.515600
C6	C10	1.509174
C6	C9	1.510797
C6	C7	1.491215
C7	C11	1.477725
C7	C8	1.521061
C7	H27	1.087133
C8	H28	1.083346
C8	C12	1.479463
C9	H29	1.091491
C9	H30	1.090718
C9	H31	1.091111
C10	H34	1.086434
C10	H33	1.091052
C10	H32	1.091891
C11	H35	1.082974
C11	C13	1.324256
C14	H37	1.090163
C14	C15	1.501524
C14	H36	1.090159
C15	C16	1.391303
C15	C17	1.389346
C16	H38	1.083172
C16	C18	1.388912
C17	C19	1.386448
C17	H39	1.082824
C18	C20	1.389496
C19	H40	1.081969
C19	C20	1.383666
C20	H41	1.082025
C21	C22	1.385003
C21	C23	1.389475
C22	H42	1.081542
C22	C24	1.386834
C23	H43	1.082581
C23	C25	1.385334
C24	H44	1.081858
C24	C26	1.386032
C25	H45	1.082001
C25	C26	1.388065
C26	H46	1.081528

Total SCF energy

	Value	Units
Total Energy	-1958.42130641	Eh
Nuclear Repulsion	2693.23817506	Eh
Electronic Energy	-4651.65948147	Eh
One Electron Energy	-8040.52763461	Eh
Two Electron Energy	3388.86815314	Eh
Potential Energy	-3911.05460978	Eh
Kinetic Energy	1952.63330337	Eh
Virial Ratio	2.00296420
Dispersion correction	-0.027108309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.07552	-1.19999	-0.12447
y	19.60718	-18.52494	1.08224
z	-11.15112	11.01511	-0.13602
μ [Debye]			2.79047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42130641	Eh
Final Single Point Energy	-1958.44841472
Nuclear Repulsion	2693.23817506	Eh
Dispersion correction	-0.027108309	Eh

Report data

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