Prallethrin_RS_CONF68_water

Title:	Prallethrin_RS_CONF68_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405536
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF68_water
O	-0.378296	-0.811603	1.073765
O	-1.494677	1.063808	1.563867
O	3.667980	-2.503928	1.539313
C	-3.863826	-0.060768	-0.057240
C	-2.838111	-0.136551	-1.141205
C	-2.526809	-0.677440	0.259879
C	-4.303468	1.270533	0.503600
C	-5.001622	-1.052992	-0.136604
C	-2.125997	1.053555	-1.670710
C	-1.456305	-0.022550	1.035698
C	-0.958473	0.995032	-2.319519
C	0.763182	-0.430975	1.857828
C	-0.316867	2.220717	-2.892923
C	-0.203014	-0.278721	-2.537513
C	1.500196	-1.696136	2.273188
C	1.754023	0.335284	1.009489
C	2.882388	-0.364646	0.817441
C	2.808809	-1.645226	1.526665
C	1.454622	1.695381	0.505078
C	4.090644	0.044758	0.027653
C	3.781709	0.322042	-1.369448
C	3.495547	0.560785	-2.512053
H	-2.985574	-0.934180	-1.863534
H	-2.501786	-1.759748	0.324427
H	-5.172838	1.620942	-0.055790
H	-4.607586	1.169302	1.546530
H	-3.550056	2.051145	0.452867
H	-5.797814	-0.672896	-0.779247
H	-4.678972	-2.013672	-0.539910
H	-5.429714	-1.233701	0.851222
H	-2.602597	2.021673	-1.550309
H	0.442583	0.162301	2.715906
H	0.948432	-2.608124	2.042977
H	1.702654	-1.705116	3.345814
H	-0.240779	2.146560	-3.981041
H	-0.873211	3.127137	-2.655302
H	0.705018	2.339653	-2.522195
H	0.830095	-0.174227	-2.198269
H	-0.637663	-1.134621	-2.026099
H	-0.150382	-0.516720	-3.602940
H	1.110085	2.331973	1.321552
H	0.652368	1.673150	-0.235158
H	2.322180	2.163620	0.045897
H	4.548040	0.931163	0.476179
H	4.845714	-0.742904	0.079690
H	3.256569	0.766115	-3.531152

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.336472
O1	C12	1.436177
O2	C10	1.208556
O3	C18	1.214786
C4	C8	1.511750
C4	C6	1.506142
C4	C5	1.494261
C4	C7	1.510029
C5	H23	1.086148
C5	C6	1.533788
C5	C9	1.484532
C6	C10	1.475383
C6	H24	1.084520
C7	H27	1.086075
C7	H25	1.091562
C7	H26	1.091072
C8	H30	1.091659
C8	H28	1.091506
C8	H29	1.090718
C9	H31	1.085770
C9	C11	1.336971
C11	C14	1.496892
C11	C13	1.497583
C12	H32	1.091356
C12	C15	1.521955
C12	C16	1.512811
C13	H36	1.089761
C13	H35	1.093293
C13	H37	1.093542
C14	H38	1.092392
C14	H40	1.092954
C14	H39	1.087671
C15	C18	1.507434
C15	H34	1.091603
C15	H33	1.090487
C16	C19	1.481194
C16	C17	1.341638
C17	C18	1.465707
C17	C20	1.500420
C19	H43	1.087544
C19	H41	1.091139
C19	H42	1.091813
C20	H45	1.092360
C20	C21	1.457470
C20	H44	1.093664
C21	C22	1.201846
C22	H46	1.066693

Solvation input


CPCM Dielectric	-0.03671651Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.15778201	Eh
Nuclear Repulsion	1861.50230051	Eh
Electronic Energy	-2825.66008252	Eh
One Electron Energy	-5007.99358202	Eh
Two Electron Energy	2182.33349950	Eh
Potential Energy	-1923.93763241	Eh
Kinetic Energy	959.77985040	Eh
Virial Ratio	2.00456139
Dispersion correction	-0.026492985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.57934	15.44047	-1.13886
y	8.51890	-7.78989	0.72901
z	-11.24965	10.84238	-0.40727
μ [Debye]			3.58955

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15778201	Eh
Final Single Point Energy	-964.184275
CPCM Dielectric	-0.03671651	Eh
Nuclear Repulsion	1861.50230051	Eh
Dispersion correction	-0.026492985	Eh

Report data

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