Permethrin_trans_CONF254_gas

Title:	Permethrin_trans_CONF254_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417990
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF254_gas
Cl	3.281658	-1.874604	-3.218619
Cl	5.341134	-1.752910	-1.201508
O	-1.385784	-2.103512	1.062287
O	-1.345937	-2.447746	-1.149688
O	-1.323478	3.068090	1.952782
C	0.957624	-4.426506	-0.362506
C	1.524390	-3.159627	-0.937306
C	0.523227	-3.088944	0.197414
C	1.806049	-5.281987	0.548545
C	0.029423	-5.239011	-1.232601
C	2.911675	-2.744941	-0.696223
C	-0.818712	-2.520008	-0.071584
C	3.725945	-2.199631	-1.591793
C	-2.663025	-1.467454	0.963009
C	-2.532111	-0.035641	0.529854
C	-2.027734	0.901766	1.422860
C	-2.893246	0.361432	-0.751129
C	-1.873760	2.224503	1.036038
C	-2.742618	1.686802	-1.127969
C	-2.228732	2.624870	-0.247131
C	-1.629334	4.398392	1.935445
C	-0.579326	5.300648	2.015144
C	-2.943930	4.847411	1.898949
C	-0.847786	6.660423	2.063389
C	-3.197748	6.209385	1.936994
C	-2.154672	7.121204	2.019036
H	1.116993	-2.884183	-1.903213
H	0.917844	-2.853277	1.179454
H	1.171192	-5.929001	1.155566
H	2.471855	-5.920801	-0.033882
H	2.421878	-4.701904	1.234892
H	-0.680617	-5.799752	-0.621825
H	-0.537005	-4.630701	-1.932256
H	0.609100	-5.960828	-1.810089
H	3.321111	-2.887936	0.296005
H	-3.319145	-2.022179	0.290181
H	-3.077081	-1.529728	1.969435
H	-1.744278	0.610571	2.427338
H	-3.271608	-0.366828	-1.455252
H	-3.014918	1.995688	-2.128407
H	-2.101529	3.652308	-0.561734
H	0.437928	4.933174	2.044492
H	-3.762034	4.140431	1.844540
H	-0.026677	7.362048	2.129033
H	-4.221484	6.558677	1.908845
H	-2.360152	8.182450	2.051972

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	1.717439
Cl2	C13	1.720674
O3	C14	1.430304
O3	C12	1.334430
O4	C12	1.202288
O5	C21	1.365120
O5	C18	1.361936
C6	C9	1.510525
C6	C8	1.513699
C6	C10	1.509565
C6	C7	1.502199
C7	C8	1.514897
C7	C11	1.467871
C7	H27	1.083890
C8	C12	1.482177
C8	H28	1.084280
C9	H31	1.089410
C9	H30	1.091147
C9	H29	1.090938
C10	H34	1.091118
C10	H33	1.086462
C10	H32	1.091620
C11	H35	1.082867
C11	C13	1.327571
C14	C15	1.501616
C14	H37	1.090052
C14	H36	1.091289
C15	C16	1.389456
C15	C17	1.388885
C16	H38	1.083567
C16	C18	1.386713
C17	C19	1.386111
C17	H39	1.081346
C18	C20	1.390260
C19	H40	1.081866
C19	C20	1.385614
C20	H41	1.082028
C21	C23	1.389645
C21	C22	1.386699
C22	C24	1.386862
C22	H42	1.081991
C23	H43	1.082624
C23	C25	1.385945
C24	H44	1.082038
C24	C26	1.386448
C25	H45	1.082050
C25	C26	1.387859
C26	H46	1.081457

Total SCF energy

	Value	Units
Total Energy	-1958.42665324	Eh
Nuclear Repulsion	2418.77681181	Eh
Electronic Energy	-4377.20346505	Eh
One Electron Energy	-7490.93199784	Eh
Two Electron Energy	3113.72853279	Eh
Potential Energy	-3911.04736993	Eh
Kinetic Energy	1952.62071668	Eh
Virial Ratio	2.00297341
Dispersion correction	-0.021159624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.85055	26.25006	-0.60049
y	-2.12024	2.00940	-0.11084
z	13.71147	-13.01670	0.69477
μ [Debye]			2.35111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42665324	Eh
Final Single Point Energy	-1958.44781287
Nuclear Repulsion	2418.77681181	Eh
Dispersion correction	-0.021159624	Eh

Report data

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