Prallethrin_RR_CONF69_octanol

Title:	Prallethrin_RR_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409844
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_CONF69_octanol
O	0.315201	-1.711238	-0.452189
O	0.244922	0.485805	-0.043527
O	3.996622	0.613279	-2.267216
C	-2.430765	-0.399293	1.402400
C	-2.717203	0.337511	0.128642
C	-1.748781	-0.829285	0.113383
C	-1.645961	0.306004	2.480968
C	-3.454368	-1.360209	1.956866
C	-3.991107	0.210858	-0.606245
C	-0.316283	-0.580248	-0.125717
C	-4.699258	1.205917	-1.150527
C	1.713196	-1.674290	-0.740102
C	-5.961667	0.919578	-1.907739
C	-4.325939	2.656186	-1.089228
C	2.117476	-0.898513	-1.990634
C	2.556016	-1.101132	0.370561
C	3.484797	-0.259896	-0.105028
C	3.305965	-0.075991	-1.547182
C	2.344525	-1.505414	1.780275
C	4.536846	0.467178	0.676799
C	3.967900	1.558230	1.459631
C	3.468371	2.448369	2.094572
H	-2.232157	1.305502	0.064613
H	-2.118287	-1.759331	-0.304959
H	-2.333283	0.807544	3.165396
H	-0.964297	1.062044	2.096557
H	-1.063407	-0.406401	3.069571
H	-3.967108	-1.931425	1.184105
H	-4.212501	-0.821010	2.528922
H	-2.980062	-2.075585	2.631585
H	-4.370614	-0.799486	-0.729560
H	1.966360	-2.731247	-0.850319
H	1.330661	-0.238345	-2.359494
H	2.394596	-1.554223	-2.817173
H	-6.177270	-0.147587	-1.964141
H	-6.820259	1.412930	-1.444088
H	-5.901760	1.303777	-2.929877
H	-5.186298	3.259233	-0.788487
H	-3.515507	2.875160	-0.396306
H	-4.025884	3.021021	-2.075752
H	1.532487	-0.922966	2.224504
H	3.231272	-1.336752	2.390058
H	2.064273	-2.556661	1.857281
H	5.057275	-0.220621	1.348733
H	5.294725	0.864816	-0.002643
H	3.043550	3.248781	2.657462

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	1.335850
O1	C12	1.427813
O2	C10	1.207549
O3	C18	1.212662
C4	C7	1.508864
C4	C8	1.509488
C4	C6	1.520382
C4	C5	1.499129
C5	H23	1.084609
C5	C9	1.476120
C5	C6	1.516406
C6	H24	1.084680
C6	C10	1.473512
C7	H26	1.088133
C7	H25	1.091969
C7	H27	1.092403
C8	H28	1.089197
C8	H30	1.091776
C8	H29	1.092131
C9	H31	1.086291
C9	C11	1.337110
C11	C14	1.498801
C11	C13	1.499679
C12	H32	1.092428
C12	C15	1.526140
C12	C16	1.507457
C13	H37	1.093601
C13	H36	1.093411
C13	H35	1.090187
C14	H38	1.092853
C14	H39	1.088527
C14	H40	1.093786
C15	H34	1.090834
C15	C18	1.511853
C15	H33	1.091310
C16	C17	1.340335
C16	C19	1.481710
C17	C20	1.498899
C17	C18	1.464790
C19	H42	1.089313
C19	H41	1.093614
C19	H43	1.090684
C20	C21	1.458396
C20	H44	1.093348
C20	H45	1.092766
C21	C22	1.202093
C22	H46	1.066760

Solvation input


CPCM Dielectric	-0.03553932Eh
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	-964.17138507	Eh
Nuclear Repulsion	1790.98929235	Eh
Electronic Energy	-2755.16067742	Eh
One Electron Energy	-4867.40106761	Eh
Two Electron Energy	2112.24039019	Eh
Potential Energy	-1923.94023425	Eh
Kinetic Energy	959.76884918	Eh
Virial Ratio	2.00458708
Dispersion correction	-0.022418511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.81749	26.19934	-1.61816
y	0.87155	-2.97919	-2.10765
z	7.77018	-6.48902	1.28117
μ [Debye]			7.49809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17138507	Eh
Final Single Point Energy	-964.19380358
CPCM Dielectric	-0.03553932	Eh
Nuclear Repulsion	1790.98929235	Eh
Dispersion correction	-0.022418511	Eh

Report data

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