Permethrin_trans_CONF82_water

Title:	Permethrin_trans_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417698
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_CONF82_water
Cl	2.562454	-5.150178	0.779486
Cl	4.421378	-5.268879	-1.423343
O	-1.303172	-0.868957	-2.123433
O	-1.261794	-1.984869	-0.186194
O	-1.012507	3.204841	0.665989
C	1.740331	-0.919442	-0.431239
C	1.655898	-2.420891	-0.496957
C	0.771499	-1.583903	-1.390407
C	2.904911	-0.195380	-1.060460
C	1.246692	-0.252724	0.829464
C	2.718283	-3.227544	-1.107643
C	-0.683136	-1.530392	-1.144807
C	3.165843	-4.386076	-0.640712
C	-2.677223	-0.531350	-1.920168
C	-2.847954	0.449144	-0.792251
C	-1.904752	1.449091	-0.586465
C	-3.954294	0.369876	0.044604
C	-2.049097	2.332669	0.472539
C	-4.104052	1.280235	1.081749
C	-3.151135	2.260692	1.316112
C	-1.214148	4.463222	1.170426
C	-0.240059	4.950438	2.031175
C	-2.290152	5.257648	0.794334
C	-0.340881	6.246938	2.513829
C	-2.383966	6.548573	1.295706
C	-1.414216	7.050129	2.153699
H	1.150104	-2.875788	0.346957
H	1.054496	-1.514755	-2.434967
H	2.641440	0.848582	-1.237225
H	3.769767	-0.210077	-0.395132
H	3.207532	-0.619329	-2.016794
H	2.070389	-0.168406	1.540275
H	0.887242	0.757036	0.622614
H	0.447962	-0.801315	1.323933
H	3.178818	-2.857837	-2.016015
H	-2.992919	-0.092217	-2.866179
H	-3.278881	-1.426675	-1.753667
H	-1.035780	1.538677	-1.227474
H	-4.690790	-0.409900	-0.103354
H	-4.962428	1.211230	1.736785
H	-3.266611	2.940120	2.150512
H	0.595013	4.320754	2.310928
H	-3.046355	4.885705	0.114766
H	0.423969	6.626072	3.178836
H	-3.221604	7.168013	1.003298
H	-1.492385	8.059371	2.534952

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	1.721886
Cl2	C13	1.722852
O3	C12	1.334035
O3	C14	1.429444
O4	C12	1.208443
O5	C21	1.370634
O5	C18	1.368439
C6	C7	1.505256
C6	C8	1.516624
C6	C10	1.509160
C6	C9	1.508785
C7	H27	1.083951
C7	C11	1.467068
C7	C8	1.510286
C8	C12	1.476193
C8	H28	1.084424
C9	H31	1.088984
C9	H29	1.091109
C9	H30	1.091262
C10	H32	1.091255
C10	H33	1.091607
C10	H34	1.087852
C11	C13	1.326850
C11	H35	1.083474
C14	C15	1.504232
C14	H36	1.089697
C14	H37	1.091477
C15	C16	1.389918
C15	C17	1.389460
C16	H38	1.083527
C16	C18	1.386735
C17	C19	1.388110
C17	H39	1.082760
C18	C20	1.389706
C19	H40	1.081963
C19	C20	1.387182
C20	H41	1.082211
C21	C23	1.389368
C21	C22	1.388207
C22	C24	1.387095
C22	H42	1.082640
C23	H43	1.082588
C23	C25	1.388043
C24	H44	1.082115
C24	C26	1.388113
C25	C26	1.388570
C25	H45	1.082056
C26	H46	1.081681

Solvation input


CPCM Dielectric	-0.03160707Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43571439	Eh
Nuclear Repulsion	2465.55406777	Eh
Electronic Energy	-4423.98978216	Eh
One Electron Energy	-7585.16280962	Eh
Two Electron Energy	3161.17302746	Eh
Potential Energy	-3910.99512062	Eh
Kinetic Energy	1952.55940624	Eh
Virial Ratio	2.00300954
Dispersion correction	-0.023249647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.49745	17.00697	-0.49047
y	39.86328	-37.92378	1.93949
z	3.34106	-4.17800	-0.83694
μ [Debye]			5.51205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43571439	Eh
Final Single Point Energy	-1958.45896404
CPCM Dielectric	-0.03160707	Eh
Nuclear Repulsion	2465.55406777	Eh
Dispersion correction	-0.023249647	Eh

Report data

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