Permethrin_cis_CONF119_gas

Title:	Permethrin_cis_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460979
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF119_gas
Cl	-3.016314	3.760552	-0.969707
Cl	-3.548419	3.989949	1.863121
O	0.716119	1.270135	-1.292495
O	-0.219665	1.529268	0.728818
O	2.996189	-2.741455	0.882773
C	-2.227416	-0.589701	-0.376019
C	-2.855264	0.756019	-0.503749
C	-1.458690	0.529334	-1.058069
C	-2.735455	-1.670113	-1.301413
C	-1.794574	-1.120362	0.967974
C	-3.093563	1.642133	0.654074
C	-0.292165	1.165895	-0.413380
C	-3.216496	2.955550	0.536131
C	1.955639	1.778089	-0.830831
C	2.906816	0.692781	-0.396890
C	2.463190	-0.559918	0.002549
C	4.267435	0.979237	-0.363692
C	3.378180	-1.514210	0.429253
C	5.170036	0.024013	0.073349
C	4.734977	-1.230568	0.466582
C	1.890407	-3.362868	0.384970
C	1.053206	-3.993288	1.294892
C	1.627202	-3.432938	-0.978589
C	-0.046345	-4.703803	0.837839
C	0.518979	-4.138491	-1.420844
C	-0.322173	-4.776149	-0.519388
H	-3.604389	0.852322	-1.285092
H	-1.382405	0.454212	-2.136114
H	-3.046502	-1.269505	-2.267094
H	-1.962398	-2.418967	-1.479025
H	-3.596243	-2.176732	-0.861165
H	-1.020101	-1.879577	0.842300
H	-1.406869	-0.357503	1.637638
H	-2.640791	-1.603649	1.460450
H	-3.199146	1.212182	1.641986
H	2.383406	2.326196	-1.671174
H	1.802632	2.486051	-0.012940
H	1.410672	-0.807336	-0.007837
H	4.623796	1.952320	-0.679916
H	6.227277	0.252436	0.096447
H	5.432944	-1.985954	0.801837
H	1.273868	-3.929894	2.352358
H	2.283808	-2.947750	-1.689294
H	-0.693520	-5.197755	1.550538
H	0.319063	-4.197449	-2.482840
H	-1.181486	-5.329517	-0.873322

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	1.719200
Cl2	C13	1.714951
O3	C14	1.416884
O3	C12	1.341770
O4	C12	1.200797
O5	C18	1.362985
O5	C21	1.362614
C6	C10	1.508400
C6	C9	1.510546
C6	C7	1.490460
C6	C8	1.519332
C7	C8	1.519564
C7	H27	1.086720
C7	C11	1.477342
C8	C12	1.477029
C8	H28	1.083348
C9	H30	1.090846
C9	H29	1.090769
C9	H31	1.091530
C10	H33	1.086609
C10	H32	1.091792
C10	H34	1.091871
C11	H35	1.082578
C11	C13	1.324420
C14	H36	1.090680
C14	C15	1.506962
C14	H37	1.092505
C15	C17	1.390843
C15	C16	1.387664
C16	H38	1.081257
C16	C18	1.389229
C17	C19	1.384972
C17	H39	1.083458
C18	C20	1.386631
C19	H40	1.081882
C19	C20	1.384876
C20	H41	1.081740
C21	C23	1.390496
C21	C22	1.387910
C22	C24	1.386630
C22	H42	1.082102
C23	H43	1.082423
C23	C25	1.386201
C24	C26	1.386860
C24	H44	1.082018
C25	H45	1.082256
C25	C26	1.388080
C26	H46	1.081621

Total SCF energy

	Value	Units
Total Energy	-1958.42206606	Eh
Nuclear Repulsion	2611.82516341	Eh
Electronic Energy	-4570.24722947	Eh
One Electron Energy	-7876.93272480	Eh
Two Electron Energy	3306.68549533	Eh
Potential Energy	-3911.04329111	Eh
Kinetic Energy	1952.62122505	Eh
Virial Ratio	2.00297080
Dispersion correction	-0.026780792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.06360	-12.01103	0.05257
y	-33.60911	32.66376	-0.94535
z	-6.00413	5.24335	-0.76078
μ [Debye]			3.08725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42206606	Eh
Final Single Point Energy	-1958.44884685
Nuclear Repulsion	2611.82516341	Eh
Dispersion correction	-0.026780792	Eh

Report data

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