Prallethrin_RR_CONF2_water

Title:	Prallethrin_RR_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416638
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_RR_CONF2_water
O	0.408520	-0.952610	-0.169524
O	-0.614592	-0.394365	1.746331
O	4.917094	-1.611633	-0.968156
C	-3.104368	-1.606192	0.220952
C	-3.169761	-0.110643	0.216964
C	-1.896091	-0.803879	-0.235281
C	-3.099965	-2.315395	1.552297
C	-3.808622	-2.391114	-0.859390
C	-3.955647	0.656668	-0.767789
C	-0.672017	-0.690519	0.574447
C	-4.724937	1.721106	-0.515165
C	1.711501	-0.860559	0.412309
C	-5.462238	2.411122	-1.623527
C	-4.933704	2.328642	0.838193
C	2.634646	-1.909331	-0.191619
C	2.352331	0.464367	0.076640
C	3.568938	0.294906	-0.462660
C	3.864601	-1.133697	-0.593271
C	1.677427	1.744136	0.393063
C	4.547509	1.357311	-0.865199
C	5.252130	1.918559	0.281179
C	5.817743	2.391605	1.230589
H	-3.099667	0.329912	1.205454
H	-1.721455	-0.827817	-1.305104
H	-2.693517	-1.711973	2.360697
H	-2.529408	-3.244742	1.500945
H	-4.124248	-2.575354	1.825731
H	-4.867165	-2.505722	-0.618239
H	-3.378982	-3.390985	-0.941956
H	-3.738733	-1.924053	-1.840612
H	-3.889924	0.318445	-1.797776
H	1.647388	-0.971927	1.496671
H	2.194540	-2.361122	-1.083909
H	2.881302	-2.716351	0.497678
H	-5.170120	3.462292	-1.692594
H	-5.280173	1.946762	-2.592419
H	-6.539986	2.403090	-1.441747
H	-4.584028	3.364095	0.850924
H	-5.998976	2.362073	1.079229
H	-4.430511	1.798715	1.644182
H	1.474112	1.810412	1.463820
H	0.714432	1.816104	-0.116927
H	2.273953	2.607077	0.104770
H	5.276316	0.942428	-1.564999
H	4.034933	2.160668	-1.399274
H	6.320537	2.813320	2.071551

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	1.337813
O1	C12	1.429952
O2	C10	1.210090
O3	C18	1.215197
C4	C5	1.496983
C4	C7	1.508465
C4	C6	1.520457
C4	C8	1.509707
C5	C6	1.518992
C5	H23	1.084488
C5	C9	1.475168
C6	H24	1.084247
C6	C10	1.472028
C7	H25	1.087579
C7	H26	1.091723
C7	H27	1.091559
C8	H30	1.088957
C8	H28	1.091697
C8	H29	1.091398
C9	H31	1.086088
C9	C11	1.337406
C11	C14	1.498086
C11	C13	1.499400
C12	C16	1.509558
C12	H32	1.091950
C12	C15	1.522120
C13	H36	1.089738
C13	H37	1.093000
C13	H35	1.093189
C14	H38	1.092977
C14	H39	1.092712
C14	H40	1.087954
C15	H33	1.092698
C15	C18	1.508550
C15	H34	1.089610
C16	C19	1.481022
C16	C17	1.341527
C17	C18	1.464712
C17	C20	1.499448
C19	H41	1.091902
C19	H43	1.087945
C19	H42	1.092075
C20	C21	1.457969
C20	H45	1.092407
C20	H44	1.092249
C21	C22	1.202111
C22	H46	1.066706

Solvation input


CPCM Dielectric	-0.03915464Eh
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	-964.16433743	Eh
Nuclear Repulsion	1736.12981942	Eh
Electronic Energy	-2700.29415685	Eh
One Electron Energy	-4756.86918117	Eh
Two Electron Energy	2056.57502431	Eh
Potential Energy	-1923.92541163	Eh
Kinetic Energy	959.76107420	Eh
Virial Ratio	2.00458787
Dispersion correction	-0.020762091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.90785	30.52531	-2.38254
y	5.47689	-4.70306	0.77384
z	-0.68962	0.25328	-0.43634
μ [Debye]			6.46323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16433743	Eh
Final Single Point Energy	-964.18509953
CPCM Dielectric	-0.03915464	Eh
Nuclear Repulsion	1736.12981942	Eh
Dispersion correction	-0.020762091	Eh

Report data

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