Permethrin_cis_CONF144_gas

Title:	Permethrin_cis_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418185
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_CONF144_gas
Cl	-4.980025	4.246858	-0.505811
Cl	-3.592673	4.953637	1.920691
O	0.821301	1.441698	-1.707224
O	0.112938	2.013334	0.331318
O	1.967914	-3.315151	-0.449864
C	-2.510505	0.608250	-0.701209
C	-2.736907	2.086272	-0.835943
C	-1.467643	1.463197	-1.393663
C	-3.322945	-0.286304	-1.606645
C	-2.239875	-0.010891	0.647886
C	-2.735216	2.992687	0.320089
C	-0.131342	1.683342	-0.798574
C	-3.647933	3.930891	0.539005
C	2.166043	1.456087	-1.237110
C	2.470587	0.269264	-0.366013
C	2.125509	-1.007084	-0.793210
C	3.110921	0.433370	0.853568
C	2.406830	-2.107187	0.002081
C	3.409220	-0.674165	1.632433
C	3.057016	-1.948777	1.220927
C	2.662218	-4.453362	-0.157912
C	1.936667	-5.554515	0.271262
C	4.037354	-4.540515	-0.337387
C	2.591782	-6.751891	0.515655
C	4.680903	-5.740405	-0.079728
C	3.964395	-6.849913	0.346471
H	-3.439422	2.365466	-1.612791
H	-1.445089	1.372424	-2.473377
H	-2.806466	-1.231275	-1.783458
H	-4.289051	-0.513596	-1.152881
H	-3.513683	0.174653	-2.576538
H	-1.697988	-0.950365	0.528287
H	-1.657866	0.616567	1.315868
H	-3.187070	-0.234678	1.141017
H	-1.944385	2.905298	1.051312
H	2.770982	1.433261	-2.144438
H	2.385132	2.387061	-0.709957
H	1.623002	-1.158962	-1.740770
H	3.359997	1.426629	1.203582
H	3.902413	-0.544113	2.586573
H	3.274108	-2.803219	1.848205
H	0.866419	-5.468717	0.405074
H	4.599587	-3.681180	-0.679802
H	2.023399	-7.610727	0.847287
H	5.751346	-5.808740	-0.221727
H	4.472508	-7.784358	0.541804

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	1.722192
Cl2	C13	1.719918
O3	C12	1.338494
O3	C14	1.424621
O4	C12	1.202174
O5	C18	1.362380
O5	C21	1.364851
C6	C10	1.508852
C6	C9	1.510000
C6	C8	1.515912
C6	C7	1.501319
C7	C8	1.519969
C7	H27	1.083960
C7	C11	1.469014
C8	H28	1.083758
C8	C12	1.479289
C9	H29	1.091322
C9	H31	1.090667
C9	H30	1.091295
C10	H32	1.091126
C10	H34	1.091072
C10	H33	1.085651
C11	H35	1.080619
C11	C13	1.327103
C14	H37	1.092064
C14	H36	1.090741
C14	C15	1.503365
C15	C17	1.387204
C15	C16	1.389475
C16	C18	1.386310
C16	H38	1.083259
C17	C19	1.386451
C17	H39	1.082179
C18	C20	1.390475
C19	H40	1.081913
C19	C20	1.384926
C20	H41	1.081979
C21	C22	1.386778
C21	C23	1.389534
C22	C24	1.386583
C22	H42	1.081988
C23	C25	1.385741
C23	H43	1.082502
C24	H44	1.081960
C24	C26	1.386470
C25	C26	1.387817
C25	H45	1.081980
C26	H46	1.081444

Total SCF energy

	Value	Units
Total Energy	-1958.42507724	Eh
Nuclear Repulsion	2448.93037453	Eh
Electronic Energy	-4407.35545178	Eh
One Electron Energy	-7551.18026957	Eh
Two Electron Energy	3143.82481780	Eh
Potential Energy	-3911.05069231	Eh
Kinetic Energy	1952.62561506	Eh
Virial Ratio	2.00297008
Dispersion correction	-0.022213137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.25270	-21.45883	0.79387
y	-36.01932	34.88369	-1.13563
z	-5.07219	4.61024	-0.46195
μ [Debye]			3.71249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42507724	Eh
Final Single Point Energy	-1958.44729038
Nuclear Repulsion	2448.93037453	Eh
Dispersion correction	-0.022213137	Eh

Report data

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