Prallethrin_RS_CONF34_octanol

Title:	Prallethrin_RS_CONF34_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409738
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_CONF34_octanol
O	0.108114	-0.645606	0.901126
O	-1.267189	1.118049	0.830073
O	4.157187	-1.151003	3.035715
C	-3.405929	-1.000178	-0.006008
C	-2.835893	-0.538134	-1.310287
C	-1.897993	-0.971089	-0.180683
C	-4.108571	-0.034861	0.915663
C	-4.009933	-2.384382	0.026464
C	-2.931067	0.852033	-1.794657
C	-1.031154	-0.033940	0.553789
C	-3.266509	1.225143	-3.035688
C	1.082140	0.058633	1.673377
C	-3.337415	2.678771	-3.398878
C	-3.601779	0.297407	-4.164333
C	1.775368	-0.899082	2.633140
C	2.183169	0.594471	0.790570
C	3.390851	0.214509	1.232554
C	3.248520	-0.675079	2.390100
C	1.877429	1.452747	-0.377548
C	4.732449	0.579540	0.672910
C	5.121258	-0.304552	-0.419068
C	5.418175	-1.041676	-1.320424
H	-2.867447	-1.288039	-2.092661
H	-1.440328	-1.941647	-0.331997
H	-4.007072	-0.352452	1.955385
H	-3.755367	0.989814	0.846371
H	-5.174808	-0.027046	0.680532
H	-3.969779	-2.805790	1.033183
H	-5.058102	-2.352269	-0.278164
H	-3.491933	-3.072641	-0.642969
H	-2.722820	1.641141	-1.082393
H	0.608059	0.884171	2.209445
H	1.530317	-1.938874	2.403073
H	1.516718	-0.726704	3.678281
H	-3.066798	3.327180	-2.565294
H	-2.669614	2.907729	-4.233989
H	-4.343704	2.954324	-3.726519
H	-2.895694	0.425119	-4.989384
H	-3.604581	-0.756273	-3.892074
H	-4.589943	0.532311	-4.568882
H	1.299179	0.899661	-1.121531
H	2.777479	1.819637	-0.867124
H	1.271356	2.310925	-0.080896
H	4.732471	1.613074	0.319073
H	5.485740	0.526732	1.463344
H	5.686726	-1.688032	-2.125241

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	1.428654
O1	C10	1.338921
O2	C10	1.207942
O3	C18	1.212022
C4	C6	1.518298
C4	C7	1.508317
C4	C8	1.510595
C4	C5	1.496519
C5	C6	1.530723
C5	H23	1.084187
C5	C9	1.475207
C6	H24	1.083668
C6	C10	1.472789
C7	H27	1.091883
C7	H25	1.091874
C7	H26	1.086054
C8	H28	1.092099
C8	H30	1.090947
C8	H29	1.092011
C9	H31	1.083226
C9	C11	1.338615
C11	C13	1.499990
C11	C14	1.498980
C12	C15	1.522803
C12	C16	1.509548
C12	H32	1.092536
C13	H35	1.090197
C13	H36	1.093522
C13	H37	1.093570
C14	H38	1.093424
C14	H40	1.093301
C14	H39	1.088290
C15	C18	1.509776
C15	H34	1.090382
C15	H33	1.092771
C16	C17	1.340976
C16	C19	1.481423
C17	C20	1.498778
C17	C18	1.466812
C19	H42	1.088294
C19	H43	1.091694
C19	H41	1.092606
C20	H45	1.093171
C20	H44	1.092425
C20	C21	1.457809
C21	C22	1.201646
C22	H46	1.066596

Solvation input


CPCM Dielectric	-0.03166980Eh
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	-964.17128230	Eh
Nuclear Repulsion	1755.67854083	Eh
Electronic Energy	-2719.84982313	Eh
One Electron Energy	-4796.23475324	Eh
Two Electron Energy	2076.38493011	Eh
Potential Energy	-1923.92925052	Eh
Kinetic Energy	959.75796822	Eh
Virial Ratio	2.00459836
Dispersion correction	-0.021122784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.91366	25.22472	-1.68894
y	4.09006	-3.84885	0.24122
z	-16.57314	15.19218	-1.38096
μ [Debye]			5.57909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1712823	Eh
Final Single Point Energy	-964.19240508
CPCM Dielectric	-0.0316698	Eh
Nuclear Repulsion	1755.67854083	Eh
Dispersion correction	-0.021122784	Eh

Report data

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