Prallethrin_RS_CONF25_water

Title:	Prallethrin_RS_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416520
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_CONF25_water
O	0.051509	-0.650663	0.963892
O	-1.281829	1.144773	0.871669
O	4.152102	-1.266513	2.918108
C	-3.483342	-0.899226	0.033958
C	-2.857071	-0.514590	-1.268606
C	-1.971650	-0.947597	-0.093996
C	-4.170140	0.127598	0.899445
C	-4.150302	-2.252951	0.097823
C	-2.871767	0.859240	-1.802289
C	-1.076651	-0.019575	0.613851
C	-3.049669	1.199684	-3.084791
C	1.049479	0.046051	1.714442
C	-3.068157	2.643409	-3.489832
C	-3.253615	0.244791	-4.220789
C	1.763410	-0.926553	2.643728
C	2.127695	0.586162	0.805932
C	3.343787	0.174833	1.195117
C	3.226745	-0.741702	2.330936
C	1.800025	1.478218	-0.330000
C	4.670103	0.529935	0.595668
C	5.029717	-0.376400	-0.488167
C	5.312612	-1.130779	-1.379638
H	-2.900460	-1.291715	-2.023021
H	-1.556710	-1.942787	-0.198778
H	-5.228837	0.164083	0.636553
H	-4.105882	-0.153957	1.951909
H	-3.777981	1.135069	0.800637
H	-3.644728	-2.986252	-0.531300
H	-4.157318	-2.636290	1.119888
H	-5.186510	-2.183595	-0.238591
H	-2.746754	1.668821	-1.093612
H	0.593248	0.866810	2.271980
H	1.478597	-1.960751	2.438082
H	1.562369	-0.737083	3.698299
H	-2.293281	2.851541	-4.231893
H	-4.019877	2.907176	-3.958040
H	-2.912743	3.311874	-2.643640
H	-3.208058	-0.803065	-3.937133
H	-4.224123	0.415718	-4.692190
H	-2.504135	0.410064	-4.997556
H	2.690233	1.824794	-0.850504
H	1.238902	2.348844	0.013556
H	1.169997	0.962236	-1.057841
H	4.658346	1.554782	0.219794
H	5.444270	0.495423	1.366121
H	5.570056	-1.789446	-2.177333

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	1.429923
O1	C10	1.339233
O2	C10	1.210072
O3	C18	1.215106
C4	C6	1.517868
C4	C8	1.510459
C4	C7	1.508352
C4	C5	1.495605
C5	C6	1.533354
C5	H23	1.083950
C5	C9	1.473921
C6	H24	1.083309
C6	C10	1.470815
C7	H25	1.091459
C7	H26	1.091367
C7	H27	1.085610
C8	H29	1.091611
C8	H30	1.091655
C8	H28	1.090473
C9	H31	1.083177
C9	C11	1.338791
C11	C13	1.499581
C11	C14	1.497967
C12	C15	1.522901
C12	C16	1.509854
C12	H32	1.092081
C13	H37	1.089514
C13	H35	1.092889
C13	H36	1.092961
C14	H40	1.091972
C14	H39	1.092392
C14	H38	1.086526
C15	C18	1.507766
C15	H34	1.090154
C15	H33	1.092234
C16	C17	1.341468
C16	C19	1.481038
C17	C20	1.498182
C17	C18	1.464179
C19	H41	1.087892
C19	H42	1.091274
C19	H43	1.092211
C20	H45	1.092760
C20	H44	1.091664
C20	C21	1.457897
C21	C22	1.201598
C22	H46	1.066038

Solvation input


CPCM Dielectric	-0.03919198Eh
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	-964.16121832	Eh
Nuclear Repulsion	1759.91383697	Eh
Electronic Energy	-2724.07505530	Eh
One Electron Energy	-4804.78473971	Eh
Two Electron Energy	2080.70968441	Eh
Potential Energy	-1923.93627339	Eh
Kinetic Energy	959.77505507	Eh
Virial Ratio	2.00456999
Dispersion correction	-0.021178247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.20042	24.39694	-1.80348
y	4.66674	-4.33372	0.33302
z	-16.54967	15.16101	-1.38866
μ [Debye]			5.84714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16121832	Eh
Final Single Point Energy	-964.18239657
CPCM Dielectric	-0.03919198	Eh
Nuclear Repulsion	1759.91383697	Eh
Dispersion correction	-0.021178247	Eh

Report data

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