Prallethrin_RS_CONF61_water

Title:	Prallethrin_RS_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409682
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_CONF61_water
O	0.260119	-0.605942	0.709311
O	-1.288662	1.005799	0.834381
O	4.184266	-1.096142	3.063384
C	-3.158358	-1.303671	-0.205744
C	-2.774889	-0.530943	-1.429138
C	-1.691908	-0.985827	-0.452776
C	-3.925661	-0.636714	0.908051
C	-3.531603	-2.754425	-0.392140
C	-3.144389	0.884957	-1.631578
C	-0.931260	-0.070113	0.412895
C	-3.779488	1.378324	-2.700800
C	1.162915	0.094173	1.568736
C	-4.106347	2.840148	-2.780973
C	-4.225323	0.579251	-3.887076
C	1.821552	-0.867546	2.548427
C	2.297512	0.668359	0.758908
C	3.488366	0.290977	1.246953
C	3.300206	-0.620301	2.378661
C	2.027251	1.544031	-0.403840
C	4.847850	0.671133	0.743988
C	5.259401	-0.180369	-0.365968
C	5.568680	-0.897727	-1.279742
H	-2.752989	-1.125046	-2.336228
H	-1.104778	-1.828039	-0.798748
H	-3.693799	-1.101127	1.868080
H	-3.742807	0.430192	0.999310
H	-4.995210	-0.766841	0.733336
H	-2.967759	-3.218511	-1.201987
H	-3.343026	-3.326795	0.518139
H	-4.593189	-2.847810	-0.629246
H	-2.895559	1.582856	-0.842628
H	0.640062	0.898103	2.090303
H	1.604100	-1.907512	2.294590
H	1.510015	-0.710284	3.581091
H	-3.669309	3.292761	-3.674881
H	-5.185841	2.995946	-2.853884
H	-3.744519	3.391536	-1.913358
H	-4.071581	-0.492673	-3.782387
H	-5.289619	0.741696	-4.073597
H	-3.703707	0.905158	-4.790835
H	1.579744	0.967780	-1.217225
H	2.930770	2.013120	-0.788124
H	1.312727	2.326061	-0.141514
H	4.860658	1.714799	0.422283
H	5.578775	0.589801	1.552093
H	5.857623	-1.516776	-2.099128

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	1.429620
O1	C10	1.339537
O2	C10	1.209534
O3	C18	1.215250
C4	C8	1.509550
C4	C7	1.508020
C4	C5	1.496947
C4	C6	1.520699
C5	C6	1.527433
C5	H23	1.084551
C5	C9	1.477256
C6	C10	1.471905
C6	H24	1.083393
C7	H25	1.091373
C7	H27	1.091510
C7	H26	1.086302
C8	H29	1.091685
C8	H30	1.091744
C8	H28	1.090481
C9	H31	1.082322
C9	C11	1.337908
C11	C13	1.500065
C11	C14	1.498178
C12	H32	1.091655
C12	C16	1.507588
C12	C15	1.522662
C13	H37	1.089818
C13	H35	1.093130
C13	H36	1.093113
C14	H38	1.087942
C14	H40	1.093197
C14	H39	1.092659
C15	C18	1.508764
C15	H34	1.090037
C15	H33	1.092359
C16	C17	1.341171
C16	C19	1.480481
C17	C20	1.498562
C17	C18	1.465126
C19	H42	1.088148
C19	H43	1.091298
C19	H41	1.092668
C20	H45	1.092657
C20	H44	1.092198
C20	C21	1.458229
C21	C22	1.202181
C22	H46	1.066819

Solvation input


CPCM Dielectric	-0.03869207Eh
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	-964.16057685	Eh
Nuclear Repulsion	1750.48733925	Eh
Electronic Energy	-2714.64791610	Eh
One Electron Energy	-4785.86914055	Eh
Two Electron Energy	2071.22122445	Eh
Potential Energy	-1923.92543138	Eh
Kinetic Energy	959.76485453	Eh
Virial Ratio	2.00458000
Dispersion correction	-0.021053849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.16614	26.49171	-1.67443
y	3.32743	-3.06351	0.26392
z	-15.72548	14.09923	-1.62625
μ [Debye]			5.97083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16057685	Eh
Final Single Point Energy	-964.1816307
CPCM Dielectric	-0.03869207	Eh
Nuclear Repulsion	1750.48733925	Eh
Dispersion correction	-0.021053849	Eh

Report data

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