Prallethrin_RS_CONF98_water

Title:	Prallethrin_RS_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416481
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_CONF98_water
O	-0.564240	-0.051304	0.857994
O	-1.448339	-0.781035	2.767120
O	3.703314	-1.818385	1.164584
C	-3.415956	0.291404	-0.136863
C	-2.946859	-1.042336	-0.617314
C	-2.836470	-0.701703	0.862318
C	-2.681572	1.560858	-0.494516
C	-4.908014	0.494202	-0.018910
C	-1.753968	-1.266578	-1.475093
C	-1.570571	-0.515942	1.589182
C	-1.619216	-0.842116	-2.733911
C	0.707906	0.107338	1.487985
C	-0.389890	-1.160147	-3.529978
C	-2.648213	-0.031626	-3.459057
C	1.431801	-1.205960	1.763157
C	1.591362	0.846462	0.519591
C	2.756883	0.211366	0.331204
C	2.773043	-1.040164	1.091018
C	1.159288	2.131048	-0.080683
C	3.915641	0.669845	-0.502743
C	4.668873	1.732193	0.153703
C	5.271722	2.607865	0.715070
H	-3.747295	-1.758329	-0.792969
H	-3.571399	-1.179638	1.499211
H	-3.227330	2.079937	-1.284013
H	-2.629791	2.237810	0.360214
H	-1.672894	1.394756	-0.859760
H	-5.322310	0.824193	-0.973952
H	-5.423755	-0.422675	0.268564
H	-5.142093	1.257464	0.725544
H	-0.961577	-1.881021	-1.058477
H	0.592158	0.704747	2.396992
H	0.914292	-2.055542	1.310272
H	1.550097	-1.421734	2.824699
H	0.101887	-0.244032	-3.867296
H	0.333933	-1.738350	-2.956113
H	-0.639281	-1.725596	-4.431395
H	-2.247559	0.945808	-3.738912
H	-2.928269	-0.526345	-4.392731
H	-3.557208	0.128216	-2.882406
H	0.565125	2.715004	0.622627
H	0.529625	1.947231	-0.954592
H	2.003529	2.734918	-0.408841
H	4.581670	-0.170969	-0.707900
H	3.563857	1.025955	-1.473722
H	5.807813	3.388506	1.206428

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	1.428430
O1	C10	1.327865
O2	C10	1.213570
O3	C18	1.215090
C4	C7	1.509553
C4	C8	1.510390
C4	C6	1.523295
C4	C5	1.493234
C5	H23	1.088209
C5	C6	1.522343
C5	C9	1.486290
C6	C10	1.471509
C6	H24	1.083594
C7	H27	1.085553
C7	H26	1.091562
C7	H25	1.091146
C8	H29	1.090547
C8	H30	1.091592
C8	H28	1.092081
C9	C11	1.335271
C9	H31	1.085814
C11	C14	1.497186
C11	C13	1.498702
C12	C15	1.524630
C12	C16	1.504854
C12	H32	1.093887
C13	H36	1.089752
C13	H35	1.093112
C13	H37	1.092923
C14	H38	1.092804
C14	H40	1.088277
C14	H39	1.093126
C15	C18	1.509367
C15	H34	1.089690
C15	H33	1.093028
C16	C19	1.482288
C16	C17	1.340625
C17	C20	1.499463
C17	C18	1.464208
C19	H43	1.088618
C19	H42	1.092694
C19	H41	1.090266
C20	C21	1.458377
C20	H45	1.092413
C20	H44	1.092086
C21	C22	1.202232
C22	H46	1.066877

Solvation input


CPCM Dielectric	-0.04170710Eh
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	-964.15719312	Eh
Nuclear Repulsion	1837.57784964	Eh
Electronic Energy	-2801.73504276	Eh
One Electron Energy	-4959.33518540	Eh
Two Electron Energy	2157.60014264	Eh
Potential Energy	-1923.93677028	Eh
Kinetic Energy	959.77957717	Eh
Virial Ratio	2.00456106
Dispersion correction	-0.025176102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.26451	17.33808	-1.92642
y	7.70285	-5.81248	1.89038
z	-18.47005	16.40144	-2.06861
μ [Debye]			8.64352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15719312	Eh
Final Single Point Energy	-964.18236922
CPCM Dielectric	-0.0417071	Eh
Nuclear Repulsion	1837.57784964	Eh
Dispersion correction	-0.025176102	Eh

Report data

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