Permethrin_trans_CONF349_gas

Title:	Permethrin_trans_CONF349_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417969
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF349_gas
Cl	2.237126	-0.675976	-1.027502
Cl	4.995059	-1.536464	-1.085673
O	-1.186325	-2.194024	0.751612
O	-1.317774	-2.885287	-1.376154
O	-1.041989	3.071198	1.666996
C	0.995012	-4.809772	-0.446662
C	1.521922	-3.663309	-1.243278
C	0.616992	-3.389184	-0.066845
C	1.922402	-5.507053	0.520276
C	-0.018143	-5.733794	-1.076811
C	2.942194	-3.252555	-1.193571
C	-0.721143	-2.815779	-0.333113
C	3.337383	-1.988774	-1.112318
C	-2.404078	-1.453581	0.631104
C	-2.120516	-0.051606	0.173344
C	-1.757527	0.911211	1.107137
C	-2.177303	0.287704	-1.173518
C	-1.443840	2.198866	0.700389
C	-1.862641	1.577897	-1.571863
C	-1.489586	2.539054	-0.646249
C	-1.395449	4.386829	1.605370
C	-0.447821	5.314274	2.014373
C	-2.662380	4.801785	1.212305
C	-0.771549	6.661759	2.031885
C	-2.967983	6.153805	1.223893
C	-2.028613	7.089463	1.631902
H	1.042857	-3.514276	-2.208043
H	1.091421	-3.015037	0.832912
H	1.351274	-5.994579	1.311641
H	2.503156	-6.278609	0.010505
H	2.624723	-4.822084	0.996216
H	-0.677420	-6.159545	-0.318078
H	-0.637949	-5.237001	-1.818840
H	0.494049	-6.562558	-1.568874
H	3.709426	-4.015512	-1.256968
H	-3.100328	-1.957570	-0.040089
H	-2.833575	-1.453408	1.632741
H	-1.709403	0.665643	2.161396
H	-2.451346	-0.457888	-1.907192
H	-1.898094	1.840142	-2.620910
H	-1.236305	3.539810	-0.971228
H	0.532479	4.973708	2.320758
H	-3.406717	4.078754	0.904700
H	-0.030483	7.381356	2.353799
H	-3.954824	6.474822	0.917400
H	-2.275456	8.142299	1.640343

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	1.714992
Cl2	C13	1.718483
O3	C14	1.430280
O3	C12	1.334017
O4	C12	1.203634
O5	C21	1.363678
O5	C18	1.362636
C6	C9	1.510372
C6	C7	1.492182
C6	C10	1.509102
C6	C8	1.518299
C7	H27	1.087422
C7	C8	1.509317
C7	C11	1.479311
C8	H28	1.083804
C8	C12	1.479965
C9	H31	1.090393
C9	H30	1.091989
C9	H29	1.090930
C10	H34	1.091474
C10	H33	1.087000
C10	H32	1.091598
C11	C13	1.326619
C11	H35	1.083867
C14	C15	1.501827
C14	H37	1.089837
C14	H36	1.090536
C15	C16	1.389513
C15	C17	1.390105
C16	H38	1.083550
C16	C18	1.386326
C17	C19	1.386466
C17	H39	1.081335
C18	C20	1.389696
C19	H40	1.081910
C19	C20	1.385552
C20	H41	1.082255
C21	C23	1.389893
C21	C22	1.387601
C22	C24	1.385937
C22	H42	1.082056
C23	C25	1.386177
C23	H43	1.082327
C24	H44	1.081955
C24	C26	1.386769
C25	C26	1.387207
C25	H45	1.082056
C26	H46	1.081419

Total SCF energy

	Value	Units
Total Energy	-1958.42494740	Eh
Nuclear Repulsion	2495.01583858	Eh
Electronic Energy	-4453.44078599	Eh
One Electron Energy	-7643.57368986	Eh
Two Electron Energy	3190.13290388	Eh
Potential Energy	-3911.05106005	Eh
Kinetic Energy	1952.62611265	Eh
Virial Ratio	2.00296976
Dispersion correction	-0.022942141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.32614	21.09869	-0.22745
y	-8.17865	7.89460	-0.28406
z	5.40494	-5.15145	0.25349
μ [Debye]			1.12725

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4249474	Eh
Final Single Point Energy	-1958.44788954
Nuclear Repulsion	2495.01583858	Eh
Dispersion correction	-0.022942141	Eh

Report data

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