Permethrin_cis_CONF274_gas

Title:	Permethrin_cis_CONF274_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418141
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_CONF274_gas
Cl	-5.300691	3.071257	1.864238
Cl	-6.110148	0.992827	0.040511
O	0.471855	1.120291	-0.178963
O	-1.314145	0.858465	-1.489886
O	4.471396	-3.083561	1.070067
C	-1.859197	3.853510	-0.777489
C	-2.619005	3.070346	0.251788
C	-1.152362	2.752052	-0.016767
C	-1.459951	5.259335	-0.395209
C	-2.188016	3.716267	-2.243757
C	-3.703306	2.147052	-0.106467
C	-0.718082	1.489871	-0.655952
C	-4.872770	2.085980	0.518745
C	1.051039	-0.062852	-0.718119
C	2.384834	-0.285921	-0.066400
C	2.787321	-1.588540	0.198787
C	3.236721	0.772237	0.231203
C	4.042222	-1.833924	0.743900
C	4.477673	0.517215	0.792122
C	4.892389	-0.780141	1.044471
C	4.104279	-4.165923	0.324151
C	4.114544	-4.147966	-1.065528
C	3.775588	-5.326233	1.009957
C	3.783898	-5.300056	-1.761851
C	3.458957	-6.474351	0.300453
C	3.455164	-6.466324	-1.086182
H	-2.767644	3.582692	1.195131
H	-0.475413	3.088776	0.759677
H	-2.263996	5.960631	-0.623759
H	-1.235722	5.348792	0.668370
H	-0.574149	5.575058	-0.949140
H	-1.329380	4.007794	-2.850935
H	-2.473276	2.713088	-2.543685
H	-3.011021	4.387579	-2.493312
H	-3.557036	1.465964	-0.933129
H	0.392576	-0.919062	-0.551827
H	1.168370	0.045119	-1.800864
H	2.116120	-2.413137	-0.010547
H	2.934072	1.791778	0.036172
H	5.138087	1.340349	1.030685
H	5.862213	-0.982125	1.479337
H	4.383241	-3.246432	-1.600951
H	3.776740	-5.324045	2.091947
H	3.791915	-5.284726	-2.843687
H	3.206389	-7.378275	0.838774
H	3.201392	-7.362012	-1.636531

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	1.721696
Cl2	C13	1.718952
O3	C12	1.334188
O3	C14	1.423366
O4	C12	1.203915
O5	C18	1.360944
O5	C21	1.364798
C6	C7	1.500022
C6	C10	1.508940
C6	C9	1.510589
C6	C8	1.513778
C7	H27	1.083738
C7	C11	1.468512
C7	C8	1.524623
C8	C12	1.479952
C8	H28	1.083747
C9	H29	1.091118
C9	H30	1.090634
C9	H31	1.091405
C10	H34	1.090997
C10	H32	1.091288
C10	H33	1.085218
C11	C13	1.327504
C11	H35	1.081039
C14	H37	1.094423
C14	H36	1.092850
C14	C15	1.501168
C15	C16	1.388933
C15	C17	1.390675
C16	C18	1.390014
C16	H38	1.083647
C17	H39	1.081248
C17	C19	1.385506
C18	C20	1.386934
C19	H40	1.081947
C19	C20	1.385208
C20	H41	1.081880
C21	C22	1.389833
C21	C23	1.387331
C22	C24	1.386183
C22	H42	1.082423
C23	H43	1.081993
C23	C25	1.386299
C24	H44	1.081974
C24	C26	1.387363
C25	H45	1.081970
C25	C26	1.386663
C26	H46	1.081453

Total SCF energy

	Value	Units
Total Energy	-1958.42537755	Eh
Nuclear Repulsion	2374.02320290	Eh
Electronic Energy	-4332.44858044	Eh
One Electron Energy	-7401.01663298	Eh
Two Electron Energy	3068.56805254	Eh
Potential Energy	-3911.03330598	Eh
Kinetic Energy	1952.60792843	Eh
Virial Ratio	2.00297932
Dispersion correction	-0.020661695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.68142	-31.69603	0.98539
y	0.38611	0.05927	0.44539
z	-12.86022	12.59097	-0.26925
μ [Debye]			2.83256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42537755	Eh
Final Single Point Energy	-1958.44603924
Nuclear Repulsion	2374.0232029	Eh
Dispersion correction	-0.020661695	Eh

Report data

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