Prallethrin_RS_CONF94_octanol

Title:	Prallethrin_RS_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445676
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_CONF94_octanol
O	-0.503274	-0.230648	0.783712
O	-1.462737	-0.733769	2.728245
O	3.808663	-1.699902	1.737265
C	-3.439241	0.237838	-0.088007
C	-2.923869	-1.016633	-0.718353
C	-2.790924	-0.832441	0.781923
C	-2.755430	1.564318	-0.308210
C	-4.933803	0.371682	0.081429
C	-1.755439	-1.098843	-1.634534
C	-1.540007	-0.600600	1.528070
C	-1.680875	-0.550693	-2.849744
C	0.722641	0.078746	1.446982
C	-0.467021	-0.745859	-3.708181
C	-2.762176	0.283920	-3.463195
C	1.463474	-1.129278	2.010163
C	1.653826	0.662497	0.416821
C	2.858374	0.076154	0.453783
C	2.857588	-1.010660	1.438447
C	1.222641	1.778196	-0.457601
C	4.074673	0.440566	-0.344657
C	4.676069	1.686017	0.117406
C	5.149334	2.720986	0.504613
H	-3.701799	-1.741039	-0.953368
H	-3.490568	-1.399476	1.385409
H	-3.289462	2.127792	-1.075352
H	-2.773901	2.166966	0.602631
H	-1.722803	1.478870	-0.634187
H	-5.414344	-0.591766	0.256619
H	-5.175860	1.022255	0.924505
H	-5.383979	0.809474	-0.812584
H	-0.925485	-1.716911	-1.308021
H	0.533424	0.827898	2.222620
H	1.021077	-2.069074	1.669733
H	1.488172	-1.154949	3.099211
H	-0.720219	-1.256292	-4.641431
H	-0.030135	0.215103	-3.993492
H	0.304629	-1.328791	-3.205057
H	-3.048772	-0.122879	-4.436906
H	-3.661206	0.342517	-2.852484
H	-2.412559	1.302808	-3.650047
H	0.683808	2.536945	0.112616
H	0.538883	1.413877	-1.228668
H	2.061233	2.257868	-0.958844
H	4.813230	-0.361623	-0.276011
H	3.821657	0.532658	-1.403918
H	5.573378	3.638400	0.846281

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	1.427767
O1	C10	1.328815
O2	C10	1.210010
O3	C18	1.211978
C4	C7	1.508521
C4	C8	1.510079
C4	C5	1.495541
C4	C6	1.524005
C5	C6	1.517376
C5	C9	1.487069
C5	H23	1.088656
C6	C10	1.474883
C6	H24	1.084078
C7	H27	1.086223
C7	H26	1.092317
C7	H25	1.091421
C8	H29	1.092069
C8	H30	1.092511
C8	H28	1.090799
C9	C11	1.335202
C9	H31	1.085100
C11	C14	1.497369
C11	C13	1.499482
C12	C15	1.524903
C12	H32	1.094827
C12	C16	1.506354
C13	H37	1.090132
C13	H36	1.093490
C13	H35	1.093438
C14	H38	1.093497
C14	H40	1.093288
C14	H39	1.088419
C15	C18	1.511451
C15	H34	1.089630
C15	H33	1.093080
C16	C19	1.481661
C16	C17	1.340187
C17	C20	1.499895
C17	C18	1.466536
C19	H43	1.088378
C19	H41	1.091416
C19	H42	1.093068
C20	C21	1.458193
C20	H45	1.092946
C20	H44	1.092559
C21	C22	1.202111
C22	H46	1.066864

Solvation input


CPCM Dielectric	-0.03338318Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.16689475	Eh
Nuclear Repulsion	1832.43033504	Eh
Electronic Energy	-2796.59722979	Eh
One Electron Energy	-4949.02689715	Eh
Two Electron Energy	2152.42966736	Eh
Potential Energy	-1923.93622449	Eh
Kinetic Energy	959.76932974	Eh
Virial Ratio	2.00458190
Dispersion correction	-0.025305717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.88860	18.06074	-1.82786
y	8.23406	-6.70022	1.53384
z	-19.42370	17.18741	-2.23630
μ [Debye]			8.31240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16689475	Eh
Final Single Point Energy	-964.19220047
CPCM Dielectric	-0.03338318	Eh
Nuclear Repulsion	1832.43033504	Eh
Dispersion correction	-0.025305717	Eh

Report data

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