Permethrin_cis_CONF50_gas

Title:	Permethrin_cis_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461067
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_CONF50_gas
Cl	0.029283	1.239782	2.155196
Cl	-1.734360	-1.043631	2.068697
O	0.789114	2.607724	-1.271718
O	-0.880050	1.130967	-1.462216
O	1.498977	-2.591064	0.731515
C	-2.748341	3.392283	-0.511620
C	-2.206710	2.771994	0.731471
C	-1.250885	3.224821	-0.367172
C	-3.244863	4.815635	-0.402555
C	-3.543357	2.569510	-1.495702
C	-2.395642	1.338552	1.040035
C	-0.470259	2.199412	-1.092820
C	-1.491465	0.610416	1.678875
C	1.716940	1.642727	-1.777391
C	2.179361	0.724627	-0.681368
C	1.629492	-0.543823	-0.543851
C	3.122248	1.173426	0.236692
C	2.031791	-1.359814	0.506187
C	3.511889	0.354588	1.283922
C	2.975207	-0.914491	1.421448
C	1.042746	-3.351123	-0.305728
C	1.817029	-3.591257	-1.434420
C	-0.205055	-3.939984	-0.170051
C	1.329850	-4.426672	-2.426943
C	-0.675376	-4.783208	-1.164878
C	0.085351	-5.026837	-2.298157
H	-2.174116	3.410241	1.610777
H	-0.693224	4.127401	-0.147429
H	-3.180807	5.324093	-1.365865
H	-4.288743	4.834091	-0.084737
H	-2.670042	5.397903	0.318754
H	-3.472866	3.003234	-2.494354
H	-3.217872	1.536373	-1.566396
H	-4.597198	2.579201	-1.210132
H	-3.319727	0.854941	0.749568
H	1.283158	1.085621	-2.609077
H	2.548320	2.234296	-2.159987
H	0.870514	-0.877241	-1.239362
H	3.549814	2.163120	0.134095
H	4.247108	0.701380	1.998040
H	3.274205	-1.560330	2.236393
H	2.794042	-3.135656	-1.533692
H	-0.795629	-3.737447	0.713022
H	1.934441	-4.615446	-3.304298
H	-1.647582	-5.245097	-1.054348
H	-0.286265	-5.681890	-3.074392

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	1.713376
Cl2	C13	1.716634
O3	C14	1.431009
O3	C12	1.335943
O4	C12	1.202479
O5	C18	1.360382
O5	C21	1.364445
C6	C10	1.509113
C6	C8	1.513699
C6	C9	1.511410
C6	C7	1.491106
C7	C8	1.525015
C7	H27	1.087015
C7	C11	1.478399
C8	H28	1.083477
C8	C12	1.478988
C9	H29	1.091146
C9	H31	1.090753
C9	H30	1.091345
C10	H32	1.091051
C10	H34	1.091891
C10	H33	1.085500
C11	H35	1.082674
C11	C13	1.325079
C14	H37	1.089737
C14	C15	1.502667
C14	H36	1.090979
C15	C16	1.389328
C15	C17	1.390428
C16	H38	1.082105
C16	C18	1.389340
C17	H39	1.082974
C17	C19	1.385282
C18	C20	1.387822
C19	H40	1.082024
C19	C20	1.384739
C20	H41	1.081963
C21	C23	1.386424
C21	C22	1.389649
C22	H42	1.082581
C22	C24	1.385772
C23	H43	1.081488
C23	C25	1.386329
C24	C26	1.387646
C24	H44	1.082090
C25	H45	1.082009
C25	C26	1.386500
C26	H46	1.081542

Total SCF energy

	Value	Units
Total Energy	-1958.42100571	Eh
Nuclear Repulsion	2721.48064459	Eh
Electronic Energy	-4679.90165030	Eh
One Electron Energy	-8097.22592299	Eh
Two Electron Energy	3417.32427269	Eh
Potential Energy	-3911.06897471	Eh
Kinetic Energy	1952.64796900	Eh
Virial Ratio	2.00295652
Dispersion correction	-0.027903646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.54181	6.37938	-0.16242
y	11.37160	-10.45942	0.91219
z	-19.32964	18.89943	-0.43021
μ [Debye]			2.59655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42100571	Eh
Final Single Point Energy	-1958.44890935
Nuclear Repulsion	2721.48064459	Eh
Dispersion correction	-0.027903646	Eh

Report data

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