Permethrin_cis_CONF36_gas

Title:	Permethrin_cis_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461054
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_CONF36_gas
Cl	-5.146812	2.522402	-0.494721
Cl	-3.786126	4.240497	1.374951
O	1.051153	0.910161	-1.859796
O	0.429937	1.884569	0.053577
O	3.517280	-2.579823	0.941450
C	-1.811098	-0.328721	-0.097693
C	-2.441657	0.940779	-0.591606
C	-1.105763	0.487405	-1.161701
C	-2.422469	-1.624628	-0.575327
C	-1.257962	-0.419735	1.302605
C	-2.579795	2.135187	0.252831
C	0.170123	1.184805	-0.887644
C	-3.687889	2.858753	0.356087
C	2.361420	1.434332	-1.720925
C	3.220584	0.670682	-0.746699
C	2.907544	-0.628763	-0.364693
C	4.379777	1.270199	-0.274602
C	3.757276	-1.317040	0.492435
C	5.226922	0.567731	0.568667
C	4.925005	-0.724116	0.957293
C	2.427966	-3.274563	0.496370
C	2.409496	-3.817823	-0.780878
C	1.364410	-3.471509	1.363408
C	1.312191	-4.560431	-1.188048
C	0.274696	-4.223657	0.948609
C	0.242254	-4.765537	-0.327663
H	-3.259603	0.797042	-1.288294
H	-1.159818	0.076816	-2.163185
H	-3.241771	-1.925845	0.079657
H	-2.822275	-1.541270	-1.586774
H	-1.679016	-2.423866	-0.573909
H	-0.487297	-1.190938	1.347623
H	-0.818461	0.503259	1.667939
H	-2.055279	-0.704594	1.990541
H	-1.730987	2.463041	0.835909
H	2.792032	1.366089	-2.721476
H	2.330189	2.490517	-1.443563
H	2.005316	-1.099317	-0.731536
H	4.621098	2.287023	-0.559024
H	6.130747	1.035576	0.935645
H	5.576326	-1.274488	1.623006
H	3.250214	-3.663064	-1.444892
H	1.400397	-3.046934	2.358279
H	1.297103	-4.986653	-2.182291
H	-0.552158	-4.382673	1.628159
H	-0.607976	-5.352397	-0.648133

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	1.722052
Cl2	C13	1.719579
O3	C14	1.418041
O3	C12	1.340419
O4	C12	1.201278
O5	C18	1.361556
O5	C21	1.366516
C6	C7	1.501061
C6	C8	1.515148
C6	C9	1.510392
C6	C10	1.508336
C7	H27	1.084007
C7	C8	1.521568
C7	C11	1.469274
C8	H28	1.083732
C8	C12	1.479648
C9	H29	1.091326
C9	H31	1.091561
C9	H30	1.090788
C10	H34	1.090924
C10	H32	1.091194
C10	H33	1.085609
C11	H35	1.080714
C11	C13	1.327434
C14	H36	1.091415
C14	C15	1.506798
C14	H37	1.092443
C15	C17	1.387813
C15	C16	1.390137
C16	C18	1.389402
C16	H38	1.081670
C17	H39	1.083080
C17	C19	1.386441
C18	C20	1.389692
C19	C20	1.382408
C19	H40	1.081874
C20	H41	1.081805
C21	C23	1.386252
C21	C22	1.388105
C22	H42	1.082438
C22	C24	1.386121
C23	H43	1.082279
C23	C25	1.387538
C24	H44	1.081856
C24	C26	1.388199
C25	H45	1.082017
C25	C26	1.386923
C26	H46	1.081664

Total SCF energy

	Value	Units
Total Energy	-1958.42463967	Eh
Nuclear Repulsion	2561.93926403	Eh
Electronic Energy	-4520.36390370	Eh
One Electron Energy	-7776.94730222	Eh
Two Electron Energy	3256.58339852	Eh
Potential Energy	-3911.03263151	Eh
Kinetic Energy	1952.60799183	Eh
Virial Ratio	2.00297891
Dispersion correction	-0.025356125	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.93481	-21.56201	0.37280
y	-28.82779	27.71819	-1.10960
z	-3.50953	2.76126	-0.74827
μ [Debye]			3.53128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42463967	Eh
Final Single Point Energy	-1958.4499958
Nuclear Repulsion	2561.93926403	Eh
Dispersion correction	-0.025356125	Eh

Report data

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