Permethrin_trans_CONF60_gas

Title:	Permethrin_trans_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461247
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_CONF60_gas
Cl	4.878966	-1.404391	-0.060635
Cl	5.212087	-4.267696	-0.203079
O	-1.533407	-1.955818	0.908703
O	-0.097328	-0.245779	0.760582
O	-3.439642	3.435382	0.057958
C	0.855777	-1.922507	-1.728917
C	1.843493	-2.009371	-0.599735
C	0.385549	-2.311314	-0.342084
C	0.819289	-3.013128	-2.772450
C	0.550540	-0.557088	-2.295513
C	2.831718	-3.092186	-0.514229
C	-0.405292	-1.376372	0.492017
C	4.130489	-2.933216	-0.291212
C	-2.460999	-1.129486	1.616639
C	-3.149166	-0.166125	0.691482
C	-2.954210	1.199363	0.837613
C	-3.962769	-0.645901	-0.329548
C	-3.559577	2.084806	-0.045810
C	-4.570722	0.244137	-1.199460
C	-4.368186	1.608474	-1.068323
C	-2.298646	4.018453	0.528405
C	-2.458110	5.172574	1.282811
C	-1.027587	3.540614	0.232366
C	-1.341005	5.853384	1.739641
C	0.080222	4.226557	0.706503
C	-0.067127	5.382765	1.458144
H	2.172243	-1.049621	-0.217567
H	0.110206	-3.354364	-0.229685
H	1.597924	-2.854846	-3.520436
H	0.960154	-4.010134	-2.356588
H	-0.142651	-3.009808	-3.287077
H	1.243696	-0.337156	-3.109031
H	-0.461580	-0.523951	-2.703205
H	0.641187	0.237249	-1.559069
H	2.488425	-4.111438	-0.642652
H	-3.173610	-1.831181	2.050029
H	-1.963660	-0.602658	2.433311
H	-2.311924	1.564311	1.628701
H	-4.118271	-1.711099	-0.446353
H	-5.205331	-0.124436	-1.994449
H	-4.834346	2.308397	-1.749131
H	-3.455319	5.531576	1.500906
H	-0.894323	2.638718	-0.350742
H	-1.470497	6.753835	2.325508
H	1.068357	3.848368	0.480774
H	0.803357	5.911961	1.821178

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	1.717757
Cl2	C13	1.720017
O3	C12	1.334926
O3	C14	1.429834
O4	C12	1.202169
O5	C18	1.359856
O5	C21	1.364978
C6	C10	1.509493
C6	C7	1.502724
C6	C9	1.509883
C6	C8	1.515121
C7	C11	1.468465
C7	C8	1.511011
C7	H27	1.084089
C8	C12	1.481645
C8	H28	1.084620
C9	H30	1.089406
C9	H31	1.090954
C9	H29	1.091242
C10	H32	1.091168
C10	H34	1.086986
C10	H33	1.091649
C11	C13	1.327333
C11	H35	1.083152
C14	C15	1.502516
C14	H37	1.091717
C14	H36	1.089962
C15	C16	1.387054
C15	C17	1.390912
C16	H38	1.082376
C16	C18	1.389574
C17	H39	1.082807
C17	C19	1.385107
C18	C20	1.387903
C19	H40	1.081934
C19	C20	1.385508
C20	H41	1.081987
C21	C23	1.389806
C21	C22	1.388003
C22	H42	1.082069
C22	C24	1.385684
C23	H43	1.082216
C23	C25	1.386566
C24	H44	1.082045
C24	C26	1.386899
C25	H45	1.081846
C25	C26	1.386900
C26	H46	1.081473

Total SCF energy

	Value	Units
Total Energy	-1958.42642688	Eh
Nuclear Repulsion	2493.79566143	Eh
Electronic Energy	-4452.22208831	Eh
One Electron Energy	-7640.80882757	Eh
Two Electron Energy	3188.58673926	Eh
Potential Energy	-3911.04885057	Eh
Kinetic Energy	1952.62242368	Eh
Virial Ratio	2.00297241
Dispersion correction	-0.023029038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.75687	29.03296	-0.72392
y	12.81755	-13.39529	-0.57774
z	-8.48092	8.13257	-0.34835
μ [Debye]			2.51521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42642688	Eh
Final Single Point Energy	-1958.44945592
Nuclear Repulsion	2493.79566143	Eh
Dispersion correction	-0.023029038	Eh

Report data

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