Permethrin_cis_CONF22_gas

Title:	Permethrin_cis_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418149
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_CONF22_gas
Cl	-3.859657	-0.994050	-1.025909
Cl	-1.835271	-1.206768	-3.074577
O	1.138083	2.466266	1.308789
O	0.508855	2.703828	-0.819486
O	2.584623	-2.336849	0.317737
C	-2.401012	2.692983	0.238662
C	-2.056484	1.233902	0.173201
C	-1.120035	2.210858	0.875989
C	-3.490894	3.086990	1.208164
C	-2.405389	3.523564	-1.020795
C	-1.669182	0.570003	-1.082012
C	0.226274	2.493884	0.330235
C	-2.367125	-0.403500	-1.651232
C	2.502033	2.546403	0.907644
C	2.957881	1.309632	0.181985
C	2.523323	0.058566	0.606344
C	3.836165	1.411242	-0.885827
C	2.960999	-1.082708	-0.050921
C	4.287299	0.262154	-1.519528
C	3.850849	-0.985943	-1.114521
C	1.425926	-2.501049	1.028423
C	0.195865	-2.257710	0.432206
C	1.504168	-2.954367	2.335153
C	-0.963746	-2.473886	1.159211
C	0.335875	-3.174004	3.051248
C	-0.898366	-2.930556	2.468779
H	-2.602964	0.597053	0.860472
H	-1.135839	2.135109	1.956818
H	-3.497249	2.458979	2.100027
H	-3.364130	4.121473	1.531496
H	-4.471317	3.002522	0.736975
H	-2.240195	4.575457	-0.783171
H	-1.654027	3.227730	-1.745247
H	-3.382893	3.441233	-1.498572
H	-0.758155	0.872547	-1.581741
H	2.676668	3.434426	0.296087
H	3.052744	2.668046	1.841358
H	1.842320	-0.024988	1.444082
H	4.157051	2.384890	-1.233548
H	4.970087	0.340705	-2.355112
H	4.185035	-1.884466	-1.615967
H	0.146243	-1.916160	-0.593964
H	2.472676	-3.139811	2.780743
H	-1.924066	-2.295645	0.694020
H	0.394702	-3.532462	4.070399
H	-1.807367	-3.103369	3.029113

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	1.722623
Cl2	C13	1.718726
O3	C14	1.423973
O3	C12	1.337807
O4	C12	1.202409
O5	C21	1.369166
O5	C18	1.360308
C6	C7	1.500634
C6	C10	1.508680
C6	C8	1.509812
C6	C9	1.510966
C7	C8	1.524890
C7	H27	1.084693
C7	C11	1.471844
C8	H28	1.083595
C8	C12	1.480033
C9	H31	1.091047
C9	H30	1.091223
C9	H29	1.090806
C10	H34	1.091129
C10	H32	1.090978
C10	H33	1.084847
C11	H35	1.082235
C11	C13	1.326214
C14	H36	1.092284
C14	H37	1.090826
C14	C15	1.504653
C15	C17	1.386337
C15	C16	1.390715
C16	C18	1.387827
C16	H38	1.082844
C17	C19	1.387625
C17	H39	1.082529
C18	C20	1.390123
C19	H40	1.081929
C19	C20	1.382847
C20	H41	1.081884
C21	C22	1.388430
C21	C23	1.385338
C22	H42	1.082656
C22	C24	1.385628
C23	H43	1.082103
C23	C25	1.387783
C24	C26	1.388449
C24	H44	1.081844
C25	H45	1.081953
C25	C26	1.386322
C26	H46	1.081721

Total SCF energy

	Value	Units
Total Energy	-1958.42442408	Eh
Nuclear Repulsion	2677.73095184	Eh
Electronic Energy	-4636.15537592	Eh
One Electron Energy	-8008.69210101	Eh
Two Electron Energy	3372.53672509	Eh
Potential Energy	-3911.04991323	Eh
Kinetic Energy	1952.62548915	Eh
Virial Ratio	2.00296981
Dispersion correction	-0.027276681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.02917	-6.17013	-0.14095
y	18.60692	-17.90866	0.69826
z	16.08408	-15.07885	1.00523
μ [Debye]			3.13159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42442408	Eh
Final Single Point Energy	-1958.45170076
Nuclear Repulsion	2677.73095184	Eh
Dispersion correction	-0.027276681	Eh

Report data

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