Prallethrin_RS_CONF97_octanol

Title:	Prallethrin_RS_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409710
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_CONF97_octanol
O	-0.486447	-0.264851	0.781533
O	-1.473947	-0.724396	2.723078
O	3.809415	-1.690638	1.858068
C	-3.437027	0.222441	-0.082817
C	-2.907400	-1.011505	-0.741783
C	-2.775559	-0.860587	0.761183
C	-2.763012	1.558628	-0.272083
C	-4.932945	0.338887	0.084520
C	-1.748063	-1.053019	-1.671986
C	-1.534071	-0.615842	1.519562
C	-1.708541	-0.486367	-2.880519
C	0.726897	0.072492	1.455175
C	-0.508081	-0.641441	-3.765499
C	-2.821359	0.329167	-3.462951
C	1.461331	-1.111178	2.075166
C	1.674356	0.621235	0.420077
C	2.880199	0.041309	0.499853
C	2.864127	-1.010506	1.522234
C	1.250845	1.699274	-0.504072
C	4.108185	0.372587	-0.295729
C	4.659575	1.675733	0.055779
C	5.096638	2.756007	0.349519
H	-3.678455	-1.738350	-0.991403
H	-3.468617	-1.449545	1.351276
H	-3.283889	2.125766	-1.045480
H	-2.810883	2.149312	0.645458
H	-1.721539	1.488220	-0.573315
H	-5.404081	-0.632289	0.241568
H	-5.184818	0.972912	0.937223
H	-5.384292	0.786795	-0.803932
H	-0.897735	-1.654046	-1.367075
H	0.520317	0.848496	2.199439
H	1.027120	-2.064224	1.762196
H	1.467810	-1.096622	3.164681
H	0.285364	-1.217139	-3.288390
H	-0.770373	-1.141616	-4.701915
H	-0.096677	0.332732	-4.043709
H	-3.126003	-0.080627	-4.429976
H	-3.705163	0.369563	-2.828995
H	-2.495552	1.354800	-3.655845
H	2.089946	2.142043	-1.037154
H	0.729320	2.492476	0.034943
H	0.551720	1.308954	-1.248322
H	4.868341	-0.394852	-0.132363
H	3.883088	0.354966	-1.365332
H	5.486346	3.713687	0.612561

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	1.428215
O1	C10	1.328683
O2	C10	1.209897
O3	C18	1.211996
C4	C7	1.508481
C4	C8	1.509746
C4	C5	1.495782
C4	C6	1.524082
C5	C6	1.516267
C5	C9	1.486964
C5	H23	1.088641
C6	C10	1.475239
C6	H24	1.084164
C7	H27	1.086446
C7	H26	1.092282
C7	H25	1.091376
C8	H29	1.092030
C8	H30	1.092558
C8	H28	1.090787
C9	C11	1.335368
C9	H31	1.085017
C11	C13	1.499447
C11	C14	1.497560
C12	C15	1.524748
C12	H32	1.094891
C12	C16	1.506727
C13	H35	1.090237
C13	H37	1.093466
C13	H36	1.093548
C14	H38	1.093561
C14	H40	1.093289
C14	H39	1.088412
C15	H34	1.089631
C15	H33	1.093063
C15	C18	1.511193
C16	C19	1.481749
C16	C17	1.340424
C17	C18	1.466914
C17	C20	1.500215
C19	H41	1.088261
C19	H42	1.091648
C19	H43	1.093176
C20	H45	1.093174
C20	C21	1.458005
C20	H44	1.092469
C21	C22	1.201790
C22	H46	1.066871

Solvation input


CPCM Dielectric	-0.03298042Eh
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	-964.16694228	Eh
Nuclear Repulsion	1830.71950176	Eh
Electronic Energy	-2794.88644404	Eh
One Electron Energy	-4945.59784500	Eh
Two Electron Energy	2150.71140096	Eh
Potential Energy	-1923.93417598	Eh
Kinetic Energy	959.76723370	Eh
Virial Ratio	2.00458414
Dispersion correction	-0.025293805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.03533	18.22634	-1.80898
y	8.30449	-6.82180	1.48268
z	-19.64899	17.37314	-2.27585
μ [Debye]			8.29509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16694228	Eh
Final Single Point Energy	-964.19223608
CPCM Dielectric	-0.03298042	Eh
Nuclear Repulsion	1830.71950176	Eh
Dispersion correction	-0.025293805	Eh

Report data

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