Prallethrin_RR_CONF78_water

Title:	Prallethrin_RR_CONF78_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416619
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_CONF78_water
O	0.098462	-1.354111	-0.693559
O	0.195745	0.691267	0.208503
O	3.865810	1.063039	-2.219898
C	-2.419696	-0.345954	1.650656
C	-2.769295	0.614817	0.568206
C	-1.852537	-0.548498	0.249348
C	-1.524884	0.107888	2.777395
C	-3.437860	-1.374595	2.078335
C	-4.124557	0.667572	-0.040540
C	-0.436837	-0.305224	-0.059088
C	-4.370207	0.881970	-1.335651
C	1.477013	-1.328013	-1.060607
C	-5.768744	0.930959	-1.869714
C	-3.293330	1.078819	-2.357839
C	1.871133	-0.317268	-2.132755
C	2.413877	-1.069182	0.089470
C	3.381146	-0.205126	-0.253219
C	3.149279	0.293412	-1.608577
C	2.249614	-1.762724	1.388567
C	4.528293	0.244432	0.600675
C	4.074281	1.002060	1.761214
C	3.668656	1.608337	2.716899
H	-2.253252	1.570216	0.634141
H	-2.295211	-1.370213	-0.301823
H	-0.860135	0.921693	2.496699
H	-0.914641	-0.716652	3.151477
H	-2.138221	0.462926	3.607801
H	-4.048211	-1.729684	1.248098
H	-4.109181	-0.959549	2.832699
H	-2.942555	-2.241168	2.519465
H	-4.967754	0.540658	0.633006
H	1.652722	-2.344932	-1.417970
H	1.125266	0.466090	-2.278247
H	2.037974	-0.781748	-3.104952
H	-6.512811	0.752716	-1.093776
H	-5.980297	1.901162	-2.326191
H	-5.911812	0.184127	-2.654864
H	-3.295146	0.259840	-3.082060
H	-3.471416	1.992992	-2.929298
H	-2.295210	1.144370	-1.928976
H	3.203281	-1.898052	1.897355
H	1.778286	-2.737313	1.265879
H	1.610391	-1.174529	2.052946
H	5.105218	-0.618813	0.944025
H	5.214988	0.856127	0.011701
H	3.312735	2.152211	3.562961

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	1.337633
O1	C12	1.426818
O2	C10	1.210272
O3	C18	1.216329
C4	C7	1.508709
C4	C8	1.509195
C4	C6	1.525240
C4	C5	1.488959
C5	C9	1.486637
C5	H23	1.087858
C5	C6	1.515064
C6	H24	1.083958
C6	C10	1.469191
C7	H25	1.087640
C7	H27	1.091700
C7	H26	1.091879
C8	H30	1.091271
C8	H29	1.091788
C8	H28	1.089913
C9	C11	1.335523
C9	H31	1.086624
C11	C13	1.497841
C11	C14	1.497759
C12	C16	1.505784
C12	H32	1.092111
C12	C15	1.525266
C13	H36	1.092895
C13	H35	1.089718
C13	H37	1.093017
C14	H39	1.092700
C14	H40	1.088331
C14	H38	1.093264
C15	H34	1.090296
C15	H33	1.091391
C15	C18	1.510414
C16	C19	1.481768
C16	C17	1.341506
C17	C18	1.462634
C17	C20	1.499061
C19	H41	1.089339
C19	H43	1.093608
C19	H42	1.089507
C20	C21	1.458416
C20	H45	1.092067
C20	H44	1.093583
C21	C22	1.202263
C22	H46	1.066911

Solvation input


CPCM Dielectric	-0.04177693Eh
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	-964.15979269	Eh
Nuclear Repulsion	1812.90678600	Eh
Electronic Energy	-2777.06657869	Eh
One Electron Energy	-4911.21898085	Eh
Two Electron Energy	2134.15240216	Eh
Potential Energy	-1923.93692265	Eh
Kinetic Energy	959.77712996	Eh
Virial Ratio	2.00456633
Dispersion correction	-0.023624584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.31222	23.50007	-1.81215
y	-3.53601	0.98164	-2.55437
z	5.30784	-4.57828	0.72956
μ [Debye]			8.17376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15979269	Eh
Final Single Point Energy	-964.18341727
CPCM Dielectric	-0.04177693	Eh
Nuclear Repulsion	1812.906786	Eh
Dispersion correction	-0.023624584	Eh

Report data

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