Prallethrin_RS_CONF23_octanol

Title:	Prallethrin_RS_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462620
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF23_octanol
O	0.048060	-0.652545	0.985249
O	-1.282557	1.143524	0.890304
O	4.137100	-1.276065	2.962437
C	-3.485756	-0.879931	0.021913
C	-2.828452	-0.518003	-1.273135
C	-1.973634	-0.947804	-0.075467
C	-4.180371	0.168573	0.854891
C	-4.170247	-2.225069	0.089616
C	-2.811097	0.852748	-1.815840
C	-1.077904	-0.019341	0.635041
C	-3.010234	1.193618	-3.094962
C	1.046325	0.042208	1.736310
C	-2.982608	2.635531	-3.507197
C	-3.274249	0.240528	-4.220675
C	1.751521	-0.928808	2.674183
C	2.131374	0.571046	0.828558
C	3.343155	0.149814	1.218965
C	3.219192	-0.756505	2.365598
C	1.810925	1.465714	-0.308381
C	4.673552	0.491388	0.618875
C	4.988099	-0.352210	-0.527500
C	5.230315	-1.053888	-1.472342
H	-2.868302	-1.300376	-2.022574
H	-1.567934	-1.949151	-0.159328
H	-4.147166	-0.096025	1.913641
H	-3.771367	1.168992	0.751620
H	-5.231857	0.216182	0.564533
H	-4.203129	-2.595340	1.116559
H	-5.198905	-2.151179	-0.269451
H	-3.660913	-2.974705	-0.517643
H	-2.635584	1.659682	-1.114855
H	0.590885	0.869052	2.286271
H	1.458238	-1.962526	2.476872
H	1.550604	-0.729425	3.727335
H	-3.936771	2.936889	-3.948111
H	-2.775439	3.300786	-2.668998
H	-2.221893	2.812125	-4.272597
H	-2.498731	0.327204	-4.986479
H	-3.324766	-0.804061	-3.920330
H	-4.218709	0.485820	-4.713661
H	2.704130	1.817620	-0.821084
H	1.243176	2.334170	0.030813
H	1.189724	0.950245	-1.044733
H	4.696029	1.539004	0.310124
H	5.455861	0.378576	1.373698
H	5.444252	-1.666587	-2.319280

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	1.429443
O1	C10	1.338427
O2	C10	1.208014
O3	C18	1.211905
C4	C6	1.516774
C4	C8	1.510797
C4	C7	1.508543
C4	C5	1.496726
C5	C6	1.532922
C5	H23	1.084138
C5	C9	1.474377
C6	H24	1.083661
C6	C10	1.472820
C7	H27	1.091878
C7	H25	1.091818
C7	H26	1.085720
C8	H28	1.092151
C8	H29	1.092028
C8	H30	1.090935
C9	H31	1.083202
C9	C11	1.338656
C11	C13	1.499938
C11	C14	1.498437
C12	C15	1.523082
C12	C16	1.510303
C12	H32	1.092499
C13	H36	1.089982
C13	H37	1.093485
C13	H35	1.093457
C14	H38	1.093342
C14	H40	1.093256
C14	H39	1.088083
C15	C18	1.509626
C15	H34	1.090528
C15	H33	1.092483
C16	C17	1.340995
C16	C19	1.481806
C17	C20	1.498912
C17	C18	1.466816
C19	H41	1.088355
C19	H42	1.091608
C19	H43	1.092618
C20	H45	1.092928
C20	H44	1.092397
C20	C21	1.457660
C21	C22	1.201560
C22	H46	1.066993

Solvation input


CPCM Dielectric	-0.03159955Eh
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	-964.17134153	Eh
Nuclear Repulsion	1760.55104512	Eh
Electronic Energy	-2724.72238665	Eh
One Electron Energy	-4805.99837084	Eh
Two Electron Energy	2081.27598419	Eh
Potential Energy	-1923.93117285	Eh
Kinetic Energy	959.75983133	Eh
Virial Ratio	2.00459647
Dispersion correction	-0.021215590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.08900	24.40964	-1.67936
y	4.75370	-4.43657	0.31712
z	-16.72528	15.43475	-1.29054
μ [Debye]			5.44342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17134153	Eh
Final Single Point Energy	-964.19255711
CPCM Dielectric	-0.03159955	Eh
Nuclear Repulsion	1760.55104512	Eh
Dispersion correction	-0.021215590	Eh

Report data

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