Prallethrin_RS_CONF53_water

Title:	Prallethrin_RS_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409688
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_CONF53_water
O	-0.657042	0.114056	0.870053
O	-1.586383	-1.254474	2.360270
O	3.181822	-1.858315	-0.352010
C	-3.425948	0.827768	-0.119441
C	-2.984056	-0.355036	-0.908366
C	-2.942234	-0.404754	0.625881
C	-2.644430	2.119232	-0.131093
C	-4.916042	1.059838	-0.011474
C	-1.756157	-0.356119	-1.742218
C	-1.685991	-0.553202	1.374270
C	-1.094941	-1.453948	-2.117739
C	0.636103	-0.089625	1.446450
C	0.116357	-1.374030	-2.994067
C	-1.489375	-2.835006	-1.694857
C	1.251587	-1.429985	1.056889
C	1.527524	0.949420	0.816813
C	2.518773	0.391216	0.108052
C	2.426484	-1.069080	0.180462
C	1.290730	2.393331	1.044814
C	3.598147	1.103358	-0.650652
C	4.498540	1.839778	0.228035
C	5.224121	2.452258	0.965092
H	-3.789245	-0.971808	-1.298407
H	-3.730181	-0.993955	1.079922
H	-1.595615	2.010177	-0.391194
H	-3.087731	2.796416	-0.863742
H	-2.699847	2.612397	0.840847
H	-5.160657	1.615376	0.895785
H	-5.273713	1.640790	-0.863646
H	-5.474370	0.123357	0.009798
H	-1.392312	0.606094	-2.089647
H	0.587562	0.051571	2.528968
H	0.562913	-2.083424	0.517175
H	1.604574	-1.984749	1.927702
H	0.334411	-0.352013	-3.303389
H	0.996510	-1.767619	-2.478259
H	-0.008166	-1.980829	-3.894771
H	-0.618725	-3.394431	-1.343103
H	-2.236676	-2.843313	-0.902221
H	-1.894767	-3.398673	-2.540576
H	0.227411	2.632177	1.059482
H	1.776229	3.015625	0.294998
H	1.691067	2.675898	2.022350
H	4.173957	0.385460	-1.238766
H	3.154199	1.798821	-1.368213
H	5.872151	2.986526	1.622676

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	1.325973
O1	C12	1.430365
O2	C10	1.214043
O3	C18	1.215300
C4	C5	1.488857
C4	C8	1.511917
C4	C7	1.509565
C4	C6	1.519406
C5	H23	1.086678
C5	C6	1.535622
C5	C9	1.484266
C6	H24	1.083592
C6	C10	1.469785
C7	H25	1.086075
C7	H26	1.091727
C7	H27	1.091307
C8	H28	1.091594
C8	H30	1.090495
C8	H29	1.091618
C9	C11	1.335459
C9	H31	1.085792
C11	C14	1.497240
C11	C13	1.497191
C12	C15	1.525498
C12	H32	1.092766
C12	C16	1.506880
C13	H37	1.093151
C13	H36	1.093453
C13	H35	1.089838
C14	H38	1.093032
C14	H40	1.094214
C14	H39	1.089403
C15	C18	1.509556
C15	H34	1.091182
C15	H33	1.092037
C16	C17	1.340339
C16	C19	1.480856
C17	C20	1.499275
C17	C18	1.465000
C19	H43	1.093476
C19	H41	1.089913
C19	H42	1.088661
C20	H45	1.093459
C20	C21	1.457777
C20	H44	1.092160
C21	C22	1.202020
C22	H46	1.066678

Solvation input


CPCM Dielectric	-0.04007850Eh
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	-964.15744906	Eh
Nuclear Repulsion	1871.11187235	Eh
Electronic Energy	-2835.26932141	Eh
One Electron Energy	-5026.72099921	Eh
Two Electron Energy	2191.45167780	Eh
Potential Energy	-1923.93684577	Eh
Kinetic Energy	959.77939670	Eh
Virial Ratio	2.00456152
Dispersion correction	-0.026388465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.03145	13.64743	-1.38402
y	5.12584	-3.02966	2.09618
z	-9.57162	9.10591	-0.46571
μ [Debye]			6.49347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15744906	Eh
Final Single Point Energy	-964.18383753
CPCM Dielectric	-0.0400785	Eh
Nuclear Repulsion	1871.11187235	Eh
Dispersion correction	-0.026388465	Eh

Report data

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