Permethrin_trans_CONF211_gas

Title:	Permethrin_trans_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461180
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF211_gas
Cl	3.185583	-1.228543	-3.016848
Cl	5.198373	-0.979024	-0.966234
O	-1.491185	-2.166666	1.012077
O	-1.308032	-2.503693	-1.194298
O	-2.548761	2.949569	2.164390
C	1.161903	-4.211939	-0.295112
C	1.601238	-2.889665	-0.853800
C	0.553670	-2.933279	0.240829
C	2.066191	-4.962119	0.655102
C	0.370528	-5.128477	-1.196638
C	2.919793	-2.314823	-0.565183
C	-0.829305	-2.517732	-0.091140
C	3.658603	-1.605232	-1.409438
C	-2.836509	-1.703443	0.857239
C	-2.884840	-0.248995	0.486213
C	-2.664520	0.713693	1.464999
C	-3.129251	0.148226	-0.822281
C	-2.706112	2.060920	1.142755
C	-3.168127	1.498286	-1.136645
C	-2.961949	2.461962	-0.163512
C	-1.866477	4.113222	1.957434
C	-2.381432	5.264684	2.534617
C	-0.671859	4.153209	1.248286
C	-1.693846	6.461466	2.404175
C	-0.000347	5.358530	1.117702
C	-0.505089	6.516204	1.692283
H	1.199744	-2.661797	-1.834432
H	0.876911	-2.654610	1.237624
H	1.488614	-5.687336	1.230081
H	2.833201	-5.509289	0.104781
H	2.570250	-4.314895	1.371948
H	1.054116	-5.779550	-1.743810
H	-0.294142	-5.766844	-0.611360
H	-0.233643	-4.592868	-1.923900
H	3.339561	-2.469652	0.420806
H	-3.369836	-2.311569	0.125222
H	-3.295280	-1.865091	1.832492
H	-2.469604	0.423464	2.490622
H	-3.281211	-0.595466	-1.592403
H	-3.366795	1.808006	-2.153965
H	-3.006077	3.512907	-0.418269
H	-3.311740	5.214659	3.084899
H	-0.266053	3.252618	0.805635
H	-2.096911	7.357570	2.857233
H	0.930682	5.388068	0.567237
H	0.026207	7.452405	1.588601

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	1.717384
Cl2	C13	1.720308
O3	C14	1.431240
O3	C12	1.333574
O4	C12	1.202636
O5	C21	1.364709
O5	C18	1.363156
C6	C9	1.511097
C6	C8	1.513985
C6	C10	1.509657
C6	C7	1.501185
C7	H27	1.083864
C7	C8	1.515755
C7	C11	1.467082
C8	H28	1.084316
C8	C12	1.481723
C9	H31	1.089423
C9	H30	1.091124
C9	H29	1.090933
C10	H32	1.091140
C10	H34	1.086651
C10	H33	1.091718
C11	H35	1.082752
C11	C13	1.327451
C14	C15	1.501804
C14	H37	1.089825
C14	H36	1.090919
C15	C16	1.390443
C15	C17	1.389128
C16	H38	1.083572
C16	C18	1.385854
C17	C19	1.386722
C17	H39	1.081322
C18	C20	1.390187
C19	C20	1.384980
C19	H40	1.081820
C20	H41	1.082282
C21	C22	1.387149
C21	C23	1.389821
C22	C24	1.386390
C22	H42	1.082029
C23	C25	1.385922
C23	H43	1.082443
C24	C26	1.386697
C24	H44	1.082001
C25	C26	1.387486
C25	H45	1.081989
C26	H46	1.081433

Total SCF energy

	Value	Units
Total Energy	-1958.42693254	Eh
Nuclear Repulsion	2440.23855325	Eh
Electronic Energy	-4398.66548579	Eh
One Electron Energy	-7533.74455965	Eh
Two Electron Energy	3135.07907387	Eh
Potential Energy	-3911.05046764	Eh
Kinetic Energy	1952.62353510	Eh
Virial Ratio	2.00297210
Dispersion correction	-0.021180729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.72046	21.49948	-0.22098
y	-6.55485	6.23380	-0.32105
z	11.97072	-11.39510	0.57562
μ [Debye]			1.76695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42693254	Eh
Final Single Point Energy	-1958.44811327
Nuclear Repulsion	2440.23855325	Eh
Dispersion correction	-0.021180729	Eh

Report data

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