Prallethrin_RR_CONF14_water

Title:	Prallethrin_RR_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416643
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_CONF14_water
O	0.491482	-0.995735	-0.119420
O	-0.704602	-0.985240	1.777066
O	4.997881	-1.497709	-0.842028
C	-3.077259	-1.567558	-0.203478
C	-3.076461	-0.118173	0.169229
C	-1.796325	-0.761079	-0.342077
C	-3.229121	-2.591639	0.894682
C	-3.711174	-2.008030	-1.501324
C	-3.726004	0.921525	-0.650977
C	-0.652719	-0.926286	0.569429
C	-4.414932	1.977915	-0.205482
C	1.733099	-1.146413	0.575993
C	-5.014125	2.958105	-1.169467
C	-4.660030	2.300694	1.236603
C	2.692567	-1.987200	-0.254722
C	2.416435	0.190322	0.731095
C	3.662862	0.163514	0.236676
C	3.941119	-1.146582	-0.355706
C	1.734273	1.330245	1.384860
C	4.668429	1.274443	0.234150
C	4.425866	2.217261	-0.851598
C	4.198210	2.986940	-1.746954
H	-3.077430	0.056616	1.239556
H	-1.521892	-0.525478	-1.364127
H	-2.898064	-2.235527	1.867210
H	-2.676233	-3.503229	0.659775
H	-4.281746	-2.863983	0.990780
H	-4.793720	-2.090864	-1.387061
H	-3.333879	-2.989972	-1.791876
H	-3.513776	-1.325582	-2.326605
H	-3.620473	0.812288	-1.726374
H	1.561163	-1.591157	1.558145
H	2.301491	-2.168654	-1.258376
H	2.908609	-2.957901	0.191705
H	-4.637606	3.967715	-0.985468
H	-4.798628	2.701869	-2.206521
H	-6.099777	3.008561	-1.052503
H	-4.228192	3.272918	1.488362
H	-5.732412	2.382428	1.431177
H	-4.253849	1.568071	1.931154
H	2.389881	2.191096	1.499273
H	1.362701	1.043525	2.370062
H	0.867902	1.648568	0.800216
H	4.646888	1.810408	1.185549
H	5.675211	0.861559	0.136907
H	4.004820	3.670046	-2.542970

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	1.337360
O1	C12	1.431054
O2	C10	1.210188
O3	C18	1.215132
C4	C5	1.496539
C4	C7	1.509225
C4	C6	1.520003
C4	C8	1.510056
C5	H23	1.084505
C5	C6	1.521023
C5	C9	1.474997
C6	H24	1.084162
C6	C10	1.471724
C7	H27	1.091524
C7	H25	1.087302
C7	H26	1.091725
C8	H30	1.088940
C8	H28	1.091707
C8	H29	1.091321
C9	C11	1.337553
C9	H31	1.086070
C11	C14	1.497955
C11	C13	1.499691
C12	C16	1.509260
C12	H32	1.091779
C12	C15	1.522363
C13	H36	1.089760
C13	H37	1.093100
C13	H35	1.093131
C14	H39	1.092951
C14	H38	1.093200
C14	H40	1.088173
C15	H34	1.090060
C15	C18	1.508548
C15	H33	1.092331
C16	C19	1.480601
C16	C17	1.341175
C17	C18	1.464478
C17	C20	1.498444
C19	H43	1.092583
C19	H41	1.088107
C19	H42	1.091282
C20	C21	1.458284
C20	H45	1.092492
C20	H44	1.092192
C21	C22	1.202454
C22	H46	1.066618

Solvation input


CPCM Dielectric	-0.03902298Eh
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	-964.16431222	Eh
Nuclear Repulsion	1745.41539886	Eh
Electronic Energy	-2709.57971107	Eh
One Electron Energy	-4775.55581373	Eh
Two Electron Energy	2065.97610265	Eh
Potential Energy	-1923.92635015	Eh
Kinetic Energy	959.76203793	Eh
Virial Ratio	2.00458684
Dispersion correction	-0.020791474	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.28130	29.22575	-2.05555
y	6.27479	-5.57246	0.70233
z	0.76940	-0.42380	0.34559
μ [Debye]			5.59079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16431222	Eh
Final Single Point Energy	-964.18510369
CPCM Dielectric	-0.03902298	Eh
Nuclear Repulsion	1745.41539886	Eh
Dispersion correction	-0.020791474	Eh

Report data

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