Permethrin_cis_CONF140_gas

Title:	Permethrin_cis_CONF140_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411372
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_CONF140_gas
Cl	-5.466138	2.494641	0.271595
Cl	-5.153361	-0.365994	0.452991
O	0.920120	2.140910	1.550187
O	-0.201559	0.448643	0.619503
O	4.145389	-2.424956	-0.323713
C	-1.345054	2.740502	-1.197306
C	-2.361877	2.538886	-0.111781
C	-0.894751	2.720614	0.248822
C	-1.324378	4.096824	-1.862087
C	-0.998238	1.615045	-2.140006
C	-3.070054	1.265973	0.076706
C	-0.060141	1.629714	0.799500
C	-4.382064	1.157019	0.243894
C	1.875886	1.222086	2.077090
C	2.816640	0.721673	1.017003
C	2.999098	-0.642123	0.842305
C	3.517409	1.623243	0.223160
C	3.882174	-1.105673	-0.125809
C	4.396279	1.152107	-0.738698
C	4.581015	-0.208529	-0.922099
C	3.216263	-3.384487	-0.040599
C	1.884013	-3.266074	-0.418107
C	3.670033	-4.532576	0.592171
C	1.009390	-4.307237	-0.147751
C	2.786398	-5.570288	0.845801
C	1.452592	-5.461471	0.482282
H	-2.958227	3.414329	0.117945
H	-0.654287	3.691209	0.666380
H	-1.585009	4.897673	-1.169074
H	-0.334190	4.315770	-2.265602
H	-2.036454	4.129879	-2.688309
H	-1.707317	1.604724	-2.969197
H	-0.001522	1.766549	-2.557294
H	-1.011501	0.632416	-1.678782
H	-2.500373	0.347478	0.083701
H	2.416662	1.796018	2.830096
H	1.378490	0.390403	2.580038
H	2.441088	-1.337602	1.456398
H	3.378083	2.688730	0.354521
H	4.943767	1.850193	-1.358395
H	5.263669	-0.582030	-1.673973
H	1.527690	-2.371071	-0.912074
H	4.711984	-4.608023	0.874325
H	-0.028521	-4.212916	-0.438124
H	3.144748	-6.465319	1.337062
H	0.763641	-6.269885	0.685998

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	1.721980
Cl2	C13	1.719939
O3	C12	1.336325
O3	C14	1.426658
O4	C12	1.203049
O5	C21	1.365331
O5	C18	1.359763
C6	C7	1.500981
C6	C9	1.510619
C6	C8	1.514746
C6	C10	1.508515
C7	C8	1.521683
C7	H27	1.083886
C7	C11	1.468792
C8	H28	1.083620
C8	C12	1.479825
C9	H30	1.091437
C9	H29	1.090667
C9	H31	1.091232
C10	H33	1.091112
C10	H34	1.085570
C10	H32	1.091081
C11	H35	1.080842
C11	C13	1.327099
C14	H36	1.090346
C14	H37	1.091813
C14	C15	1.503069
C15	C16	1.386993
C15	C17	1.390716
C16	H38	1.082671
C16	C18	1.389945
C17	H39	1.082557
C17	C19	1.385479
C18	C20	1.388281
C19	C20	1.385314
C19	H40	1.082170
C20	H41	1.082051
C21	C22	1.389757
C21	C23	1.387232
C22	C24	1.386390
C22	H42	1.082589
C23	H43	1.082111
C23	C25	1.386357
C24	C26	1.387669
C24	H44	1.081884
C25	C26	1.386732
C25	H45	1.082050
C26	H46	1.081521

Total SCF energy

	Value	Units
Total Energy	-1958.42552994	Eh
Nuclear Repulsion	2494.86067585	Eh
Electronic Energy	-4453.28620579	Eh
One Electron Energy	-7643.01417526	Eh
Two Electron Energy	3189.72796947	Eh
Potential Energy	-3911.04042181	Eh
Kinetic Energy	1952.61489187	Eh
Virial Ratio	2.00297582
Dispersion correction	-0.022434953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.30696	-29.63144	0.67553
y	1.98571	-1.24492	0.74080
z	-9.12360	9.04545	-0.07815
μ [Debye]			2.55603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42552994	Eh
Final Single Point Energy	-1958.44796489
Nuclear Repulsion	2494.86067585	Eh
Dispersion correction	-0.022434953	Eh

Report data

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