Permethrin_cis_CONF188_gas

Title:	Permethrin_cis_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418161
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_CONF188_gas
Cl	-4.957480	4.605992	-1.361712
Cl	-2.633922	6.227260	-0.832778
O	-0.255551	0.105538	-1.737026
O	-0.021587	1.940847	-0.483020
O	2.065020	-4.099094	0.477100
C	-2.909207	1.222616	0.475178
C	-3.099438	2.189210	-0.657035
C	-2.193139	0.977973	-0.836700
C	-4.061192	0.289086	0.766139
C	-2.159162	1.635889	1.717025
C	-2.580960	3.563383	-0.616018
C	-0.723946	1.093735	-0.972843
C	-3.299237	4.642993	-0.899176
C	1.161842	0.013810	-1.907540
C	1.803877	-0.696156	-0.750094
C	1.693199	-2.078680	-0.652851
C	2.493088	0.006633	0.230030
C	2.259895	-2.751484	0.418381
C	3.060852	-0.674545	1.296437
C	2.946434	-2.050681	1.403525
C	3.049638	-4.914170	0.955376
C	4.381903	-4.757216	0.591862
C	2.665652	-5.957592	1.784853
C	5.326406	-5.651338	1.070966
C	3.619722	-6.849987	2.249098
C	4.953494	-6.698606	1.901069
H	-4.040144	2.088277	-1.185918
H	-2.615977	0.190986	-1.449809
H	-4.768477	0.757310	1.452493
H	-4.607867	0.016951	-0.137513
H	-3.705812	-0.632621	1.229813
H	-2.843172	2.139821	2.401615
H	-1.765187	0.756639	2.229214
H	-1.324954	2.304052	1.528282
H	-1.548497	3.724717	-0.338705
H	1.290989	-0.555231	-2.827891
H	1.598235	1.002682	-2.054830
H	1.162421	-2.644401	-1.409442
H	2.573265	1.083141	0.166314
H	3.591665	-0.126636	2.063605
H	3.383736	-2.570751	2.245865
H	4.680169	-3.948615	-0.062982
H	1.623653	-6.067530	2.055087
H	6.362896	-5.528909	0.785405
H	3.316225	-7.663872	2.894179
H	5.696167	-7.393214	2.269252

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	1.721940
Cl2	C13	1.719580
O3	C14	1.430557
O3	C12	1.334130
O4	C12	1.204505
O5	C21	1.364760
O5	C18	1.362893
C6	C10	1.508491
C6	C7	1.500799
C6	C8	1.514473
C6	C9	1.511028
C7	C11	1.469304
C7	H27	1.083897
C7	C8	1.523402
C8	C12	1.480022
C8	H28	1.083533
C9	H31	1.091253
C9	H29	1.091131
C9	H30	1.090641
C10	H32	1.091091
C10	H34	1.085343
C10	H33	1.091162
C11	H35	1.081162
C11	C13	1.327275
C14	H36	1.089740
C14	C15	1.501979
C14	H37	1.090872
C15	C17	1.389089
C15	C16	1.390352
C16	C18	1.386127
C16	H38	1.083603
C17	H39	1.081368
C17	C19	1.386933
C18	C20	1.390313
C19	C20	1.385031
C19	H40	1.081903
C20	H41	1.082240
C21	C23	1.387158
C21	C22	1.389859
C22	H42	1.082413
C22	C24	1.386031
C23	C25	1.386413
C23	H43	1.082070
C24	H44	1.082056
C24	C26	1.387409
C25	C26	1.386718
C25	H45	1.081965
C26	H46	1.081481

Total SCF energy

	Value	Units
Total Energy	-1958.42591840	Eh
Nuclear Repulsion	2404.71506367	Eh
Electronic Energy	-4363.14098207	Eh
One Electron Energy	-7462.68952936	Eh
Two Electron Energy	3099.54854729	Eh
Potential Energy	-3911.04042514	Eh
Kinetic Energy	1952.61450674	Eh
Virial Ratio	2.00297622
Dispersion correction	-0.021569344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.25189	-17.79594	0.45595
y	-36.14332	34.91776	-1.22556
z	14.15798	-13.88205	0.27593
μ [Debye]			3.39692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4259184	Eh
Final Single Point Energy	-1958.44748774
Nuclear Repulsion	2404.71506367	Eh
Dispersion correction	-0.021569344	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License