Permethrin_trans_CONF77_gas

Title:	Permethrin_trans_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461258
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_CONF77_gas
Cl	3.517231	-0.543362	1.881938
Cl	3.630965	-3.026583	3.342807
O	-1.726750	-2.028203	-1.210643
O	-0.178809	-0.449193	-1.551338
O	-2.751810	3.491937	0.120709
C	1.748049	-2.915616	-1.513289
C	1.816738	-2.179747	-0.206514
C	0.471551	-2.609189	-0.758173
C	2.145400	-4.371769	-1.577318
C	2.111604	-2.154535	-2.765218
C	2.332245	-2.804223	1.017322
C	-0.475952	-1.563829	-1.212001
C	3.058848	-2.197658	1.948475
C	-2.760580	-1.116458	-1.592540
C	-3.043852	-0.105900	-0.517695
C	-2.752507	1.233796	-0.727271
C	-3.586566	-0.514632	0.696200
C	-2.989840	2.161135	0.279664
C	-3.832800	0.418037	1.689801
C	-3.530036	1.756084	1.491389
C	-1.656906	3.932730	-0.565331
C	-1.802036	5.122703	-1.265344
C	-0.431822	3.276793	-0.538478
C	-0.715810	5.660600	-1.936420
C	0.642771	3.822695	-1.223855
C	0.510562	5.012594	-1.923760
H	2.009804	-1.117453	-0.301177
H	0.000777	-3.464455	-0.286233
H	1.803345	-4.950472	-0.719933
H	1.720963	-4.837758	-2.467738
H	3.230385	-4.472290	-1.634460
H	1.876185	-1.095811	-2.702481
H	3.182981	-2.249198	-2.948953
H	1.591014	-2.564637	-3.632541
H	2.110723	-3.849964	1.190437
H	-2.509368	-0.624871	-2.534429
H	-3.629449	-1.751771	-1.763898
H	-2.319121	1.546071	-1.668792
H	-3.816145	-1.559481	0.864290
H	-4.258195	0.103362	2.633422
H	-3.711322	2.488795	2.266525
H	-2.762321	5.621389	-1.273298
H	-0.310040	2.345388	-0.001485
H	-0.833500	6.589947	-2.477989
H	1.593221	3.306215	-1.204586
H	1.355388	5.431377	-2.453469

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	1.717917
Cl2	C13	1.720057
O3	C12	1.334219
O3	C14	1.430360
O4	C12	1.202438
O5	C18	1.361234
O5	C21	1.365197
C6	C8	1.514445
C6	C9	1.510751
C6	C10	1.509551
C6	C7	1.501294
C7	H27	1.083838
C7	C8	1.516007
C7	C11	1.467478
C8	H28	1.084359
C8	C12	1.482059
C9	H31	1.091129
C9	H30	1.090936
C9	H29	1.089499
C10	H33	1.091132
C10	H32	1.086395
C10	H34	1.091534
C11	H35	1.082874
C11	C13	1.327750
C14	H36	1.091751
C14	H37	1.089917
C14	C15	1.502252
C15	C16	1.386935
C15	C17	1.391094
C16	H38	1.082498
C16	C18	1.389317
C17	H39	1.082899
C17	C19	1.384827
C18	C20	1.387139
C19	H40	1.081851
C19	C20	1.386147
C20	H41	1.081927
C21	C23	1.389894
C21	C22	1.388206
C22	H42	1.082081
C22	C24	1.385483
C23	H43	1.081992
C23	C25	1.386543
C24	H44	1.082051
C24	C26	1.387105
C25	H45	1.081886
C25	C26	1.386797
C26	H46	1.081528

Total SCF energy

	Value	Units
Total Energy	-1958.42663897	Eh
Nuclear Repulsion	2514.07993039	Eh
Electronic Energy	-4472.50656936	Eh
One Electron Energy	-7681.53490199	Eh
Two Electron Energy	3209.02833263	Eh
Potential Energy	-3911.04500375	Eh
Kinetic Energy	1952.61836478	Eh
Virial Ratio	2.00297461
Dispersion correction	-0.022358102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.02452	13.71936	-0.30516
y	-0.10664	-0.92576	-1.03240
z	-26.33403	25.67154	-0.66249
μ [Debye]			3.21299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42663897	Eh
Final Single Point Energy	-1958.44899707
Nuclear Repulsion	2514.07993039	Eh
Dispersion correction	-0.022358102	Eh

Report data

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