Prallethrin_RS_CONF60_water

Title:	Prallethrin_RS_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462680
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF60_water
O	0.206994	-0.631501	0.793152
O	-1.300673	1.021431	0.879696
O	4.246268	-1.127573	2.914606
C	-3.252394	-1.224824	-0.121990
C	-2.788787	-0.551965	-1.375048
C	-1.763852	-1.003599	-0.335056
C	-4.019541	-0.454415	0.923187
C	-3.697509	-2.662808	-0.237537
C	-3.063144	0.864597	-1.688085
C	-0.974485	-0.077172	0.491923
C	-3.612212	1.314073	-2.822783
C	1.140669	0.075252	1.613161
C	-3.841865	2.781432	-3.028680
C	-4.059414	0.456992	-3.967477
C	1.856676	-0.892653	2.545118
C	2.228417	0.679301	0.759410
C	3.444770	0.308107	1.185270
C	3.321662	-0.634364	2.299305
C	1.890264	1.575427	-0.369112
C	4.781312	0.717922	0.648854
C	5.275732	-0.235845	-0.336433
C	5.661462	-1.035750	-1.146854
H	-2.769835	-1.205839	-2.239868
H	-1.213781	-1.894284	-0.613786
H	-3.788871	0.606558	0.956511
H	-5.088077	-0.545920	0.720235
H	-3.840428	-0.868768	1.916830
H	-3.139950	-3.199757	-1.005891
H	-3.559830	-3.191788	0.707612
H	-4.756737	-2.715360	-0.496656
H	-2.809014	1.602747	-0.937801
H	0.631593	0.863075	2.171982
H	1.627793	-1.931585	2.297085
H	1.603462	-0.744668	3.595011
H	-3.503812	3.375826	-2.180255
H	-3.317964	3.136710	-3.919935
H	-4.901576	2.994915	-3.190574
H	-3.878380	-0.606197	-3.825259
H	-5.131306	0.587063	-4.139419
H	-3.562953	0.761795	-4.891892
H	1.243742	2.388412	-0.034670
H	1.338981	1.028924	-1.137528
H	2.773643	2.004322	-0.837150
H	4.727409	1.709354	0.196029
H	5.500040	0.792218	1.468555
H	5.998187	-1.734180	-1.878806

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	C12	1.429568
O1	C10	1.339370
O2	C10	1.209833
O3	C18	1.215215
C4	C7	1.508125
C4	C6	1.519900
C4	C8	1.509727
C4	C5	1.495936
C5	C6	1.528414
C5	H23	1.084354
C5	C9	1.476452
C6	C10	1.471483
C6	H24	1.083323
C7	H25	1.086270
C7	H26	1.091481
C7	H27	1.091374
C8	H29	1.091825
C8	H28	1.090667
C8	H30	1.091727
C9	H31	1.082762
C9	C11	1.338299
C11	C13	1.499425
C11	C14	1.498300
C12	H32	1.091835
C12	C16	1.508960
C12	C15	1.522514
C13	H35	1.089683
C13	H36	1.093174
C13	H37	1.093056
C14	H40	1.092667
C14	H39	1.093359
C14	H38	1.087828
C15	C18	1.507754
C15	H34	1.090088
C15	H33	1.092377
C16	C17	1.341140
C16	C19	1.480186
C17	C20	1.497343
C17	C18	1.464405
C19	H43	1.087828
C19	H41	1.091232
C19	H42	1.092264
C20	H45	1.092703
C20	H44	1.091281
C20	C21	1.457708
C21	C22	1.202255
C22	H46	1.066275

Solvation input


CPCM Dielectric	-0.03963459Eh
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	-964.16099516	Eh
Nuclear Repulsion	1751.86316019	Eh
Electronic Energy	-2716.02415535	Eh
One Electron Energy	-4788.64924705	Eh
Two Electron Energy	2072.62509170	Eh
Potential Energy	-1923.93269757	Eh
Kinetic Energy	959.77170241	Eh
Virial Ratio	2.00457327
Dispersion correction	-0.021081182	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.13031	26.33327	-1.79703
y	3.64730	-3.33412	0.31318
z	-15.88801	14.35273	-1.53528
μ [Debye]			6.06020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16099516	Eh
Final Single Point Energy	-964.18207634
CPCM Dielectric	-0.03963459	Eh
Nuclear Repulsion	1751.86316019	Eh
Dispersion correction	-0.021081182	Eh

Report data

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