Permethrin_cis_CONF40_gas

Title:	Permethrin_cis_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418122
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_CONF40_gas
Cl	-5.157229	2.499295	-0.584926
Cl	-3.822113	4.302845	1.220241
O	1.033889	0.862523	-1.865186
O	0.416897	1.914413	0.008466
O	3.514315	-2.586526	0.962321
C	-1.805905	-0.319081	-0.028731
C	-2.451174	0.919817	-0.578378
C	-1.114288	0.452465	-1.134318
C	-2.409532	-1.640731	-0.441093
C	-1.242278	-0.341220	1.370174
C	-2.598292	2.151459	0.208672
C	0.157178	1.171753	-0.899329
C	-3.709023	2.876032	0.267290
C	2.346032	1.387725	-1.749624
C	3.206745	0.643394	-0.762276
C	2.899010	-0.653456	-0.366474
C	4.360931	1.254597	-0.292976
C	3.749146	-1.327133	0.501614
C	5.209046	0.566098	0.560962
C	4.912262	-0.722679	0.963593
C	2.428742	-3.288891	0.519361
C	2.428894	-3.863012	-0.744285
C	1.350761	-3.460182	1.373952
C	1.336401	-4.613620	-1.150088
C	0.266138	-4.220792	0.961130
C	0.253038	-4.795240	-0.301410
H	-3.270940	0.734460	-1.262845
H	-1.169882	-0.004749	-2.115295
H	-1.658649	-2.432373	-0.411348
H	-3.219629	-1.918696	0.235327
H	-2.819930	-1.607015	-1.451159
H	-0.456952	-1.095364	1.442307
H	-0.817594	0.604015	1.693457
H	-2.029801	-0.611478	2.074972
H	-1.755438	2.507440	0.783997
H	2.769711	1.293196	-2.751050
H	2.319862	2.450393	-1.497981
H	2.000452	-1.132542	-0.731641
H	4.597652	2.269405	-0.588214
H	6.109002	1.042997	0.925975
H	5.564230	-1.261976	1.637702
H	3.280531	-3.726474	-1.398343
H	1.372223	-3.010443	2.358204
H	1.335750	-5.064806	-2.133415
H	-0.571686	-4.362122	1.631183
H	-0.593415	-5.388551	-0.620204

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	1.722064
Cl2	C13	1.719506
O3	C14	1.418066
O3	C12	1.340569
O4	C12	1.201287
O5	C18	1.361421
O5	C21	1.366748
C6	C7	1.501117
C6	C8	1.515236
C6	C9	1.510353
C6	C10	1.508344
C7	C11	1.469025
C7	H27	1.083914
C7	C8	1.521431
C8	H28	1.083721
C8	C12	1.479602
C9	H30	1.091360
C9	H29	1.091516
C9	H31	1.090778
C10	H34	1.090858
C10	H32	1.091180
C10	H33	1.085513
C11	H35	1.080798
C11	C13	1.327466
C14	H36	1.091464
C14	C15	1.506556
C14	H37	1.092370
C15	C17	1.387788
C15	C16	1.390388
C16	C18	1.389298
C16	H38	1.081793
C17	H39	1.083069
C17	C19	1.386557
C18	C20	1.389830
C19	C20	1.382439
C19	H40	1.081937
C20	H41	1.081816
C21	C23	1.386257
C21	C22	1.387954
C22	H42	1.082460
C22	C24	1.386228
C23	H43	1.082348
C23	C25	1.387572
C24	H44	1.081897
C24	C26	1.388134
C25	H45	1.082079
C25	C26	1.387144
C26	H46	1.081726

Total SCF energy

	Value	Units
Total Energy	-1958.42462284	Eh
Nuclear Repulsion	2560.67055670	Eh
Electronic Energy	-4519.09517955	Eh
One Electron Energy	-7774.40114675	Eh
Two Electron Energy	3255.30596720	Eh
Potential Energy	-3911.03220527	Eh
Kinetic Energy	1952.60758242	Eh
Virial Ratio	2.00297911
Dispersion correction	-0.025320858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.13247	-21.75312	0.37936
y	-28.94241	27.79954	-1.14287
z	-2.30528	1.60646	-0.69882
μ [Debye]			3.53885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42462284	Eh
Final Single Point Energy	-1958.4499437
Nuclear Repulsion	2560.6705567	Eh
Dispersion correction	-0.025320858	Eh

Report data

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