Permethrin_cis_CONF208_gas

Title:	Permethrin_cis_CONF208_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411337
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_CONF208_gas
Cl	-4.705430	0.177342	-0.573476
Cl	-3.512134	0.238876	-3.196386
O	1.010311	2.472511	0.939652
O	0.204532	2.810221	-1.118147
O	3.477171	-2.279461	1.612684
C	-2.328492	3.825776	0.383427
C	-2.574309	2.365459	0.143403
C	-1.264931	2.825501	0.778802
C	-3.083700	4.451199	1.533112
C	-2.129520	4.779197	-0.769134
C	-2.628923	1.785467	-1.204214
C	0.028214	2.705168	0.068928
C	-3.499489	0.862446	-1.593788
C	2.329287	2.269077	0.420191
C	2.544054	0.839132	0.013691
C	2.881431	-0.101970	0.979431
C	2.387059	0.437701	-1.307774
C	3.078665	-1.427939	0.626612
C	2.582697	-0.891343	-1.651452
C	2.933746	-1.830279	-0.695689
C	3.009984	-3.559930	1.654007
C	1.694892	-3.887091	1.345904
C	3.896574	-4.538306	2.080931
C	1.279084	-5.204628	1.460743
C	3.463089	-5.848963	2.202536
C	2.156273	-6.190515	1.888216
H	-3.239636	1.892446	0.856123
H	-1.189434	2.624950	1.840905
H	-3.227384	3.753826	2.359105
H	-2.549264	5.320032	1.920785
H	-4.070132	4.784041	1.206120
H	-1.578898	5.660283	-0.435343
H	-1.587531	4.357101	-1.609223
H	-3.101745	5.116384	-1.131947
H	-1.916470	2.120100	-1.944796
H	2.523972	2.947977	-0.410920
H	2.992509	2.537307	1.242030
H	3.004773	0.191261	2.015260
H	2.108589	1.159998	-2.062465
H	2.467506	-1.202750	-2.681085
H	3.098229	-2.861892	-0.978567
H	0.998356	-3.123890	1.023741
H	4.915822	-4.265183	2.320467
H	0.255086	-5.457364	1.219274
H	4.156581	-6.608333	2.538826
H	1.822907	-7.215375	1.978055

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	1.721830
Cl2	C13	1.719686
O3	C12	1.332968
O3	C14	1.432104
O4	C12	1.204687
O5	C18	1.362437
O5	C21	1.363661
C6	C9	1.511049
C6	C8	1.512625
C6	C10	1.508973
C6	C7	1.500188
C7	H27	1.083684
C7	C11	1.468143
C7	C8	1.526382
C8	C12	1.480076
C8	H28	1.083505
C9	H30	1.091230
C9	H31	1.091218
C9	H29	1.090522
C10	H33	1.085204
C10	H34	1.091123
C10	H32	1.091290
C11	C13	1.327261
C11	H35	1.080754
C14	C15	1.502035
C14	H37	1.089601
C14	H36	1.090666
C15	C16	1.390018
C15	C17	1.389987
C16	C18	1.386209
C16	H38	1.083577
C17	H39	1.081118
C17	C19	1.386631
C18	C20	1.389733
C19	H40	1.081844
C19	C20	1.385034
C20	H41	1.082266
C21	C22	1.389759
C21	C23	1.387633
C22	C24	1.386358
C22	H42	1.082325
C23	H43	1.082054
C23	C25	1.385828
C24	C26	1.387143
C24	H44	1.082014
C25	C26	1.386803
C25	H45	1.081973
C26	H46	1.081454

Total SCF energy

	Value	Units
Total Energy	-1958.42592296	Eh
Nuclear Repulsion	2464.16825364	Eh
Electronic Energy	-4422.59417660	Eh
One Electron Energy	-7581.66294755	Eh
Two Electron Energy	3159.06877095	Eh
Potential Energy	-3911.04740393	Eh
Kinetic Energy	1952.62148097	Eh
Virial Ratio	2.00297264
Dispersion correction	-0.021535777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.99355	-16.75915	0.23440
y	10.55149	-10.18550	0.36599
z	13.81501	-13.16705	0.64796
μ [Debye]			1.98316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42592296	Eh
Final Single Point Energy	-1958.44745874
Nuclear Repulsion	2464.16825364	Eh
Dispersion correction	-0.021535777	Eh

Report data

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