Prallethrin_RR_CONF82_octanol

Title:	Prallethrin_RR_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416654
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_CONF82_octanol
O	0.191744	-0.925841	-0.208446
O	-0.394828	-2.780608	0.899335
O	3.994085	0.194682	-2.499687
C	-2.241969	0.326849	1.206371
C	-2.551137	0.029169	-0.230069
C	-1.997745	-1.068470	0.649191
C	-1.098225	1.257886	1.527657
C	-3.384495	0.444194	2.184746
C	-3.942826	-0.093173	-0.734763
C	-0.666856	-1.682171	0.473353
C	-4.608632	0.866917	-1.381961
C	1.516941	-1.399531	-0.470448
C	-6.004967	0.647826	-1.879642
C	-4.037078	2.220919	-1.669560
C	1.960378	-0.965555	-1.860421
C	2.497532	-0.751251	0.474725
C	3.471082	-0.109851	-0.188216
C	3.256623	-0.224824	-1.634466
C	2.340880	-0.864128	1.944916
C	4.636596	0.631687	0.394032
C	4.218786	1.768672	1.204640
C	3.867101	2.689191	1.892513
H	-1.842096	0.456000	-0.932958
H	-2.720853	-1.805300	0.983383
H	-0.613970	0.981933	2.466720
H	-1.482920	2.272756	1.649563
H	-0.338067	1.296255	0.751358
H	-4.178754	-0.277745	1.996380
H	-3.828073	1.441278	2.134202
H	-3.033676	0.290696	3.207277
H	-4.445312	-1.041057	-0.562387
H	1.552696	-2.484819	-0.357999
H	1.236152	-0.292607	-2.325334
H	2.107188	-1.804237	-2.542001
H	-6.701519	1.355310	-1.421678
H	-6.068142	0.811196	-2.958971
H	-6.364640	-0.359920	-1.671667
H	-4.716408	3.005150	-1.327066
H	-3.071578	2.392501	-1.196761
H	-3.914387	2.371719	-2.745285
H	3.285980	-0.718705	2.467294
H	1.937747	-1.836478	2.228228
H	1.644261	-0.107447	2.314193
H	5.246103	-0.041427	1.004374
H	5.287225	0.982342	-0.410602
H	3.551862	3.503823	2.504333

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	1.431494
O1	C10	1.331946
O2	C10	1.209142
O3	C18	1.211793
C4	C6	1.522173
C4	C8	1.508759
C4	C5	1.499186
C4	C7	1.509372
C5	H23	1.085807
C5	C6	1.511341
C5	C9	1.485423
C6	H24	1.085121
C6	C10	1.476080
C7	H25	1.092013
C7	H26	1.092160
C7	H27	1.087176
C8	H30	1.091882
C8	H28	1.089736
C8	H29	1.092471
C9	H31	1.086595
C9	C11	1.335641
C11	C13	1.498479
C11	C14	1.497568
C12	H32	1.091684
C12	C15	1.522168
C12	C16	1.508369
C13	H35	1.093366
C13	H36	1.093450
C13	H37	1.090032
C14	H40	1.093150
C14	H39	1.088655
C14	H38	1.092616
C15	C18	1.509963
C15	H34	1.090638
C15	H33	1.092477
C16	C19	1.482816
C16	C17	1.341150
C17	C18	1.466578
C17	C20	1.499104
C19	H41	1.089606
C19	H42	1.090067
C19	H43	1.092799
C20	H44	1.094120
C20	H45	1.092572
C20	C21	1.457527
C21	C22	1.201752
C22	H46	1.066454

Solvation input


CPCM Dielectric	-0.03147417Eh
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	-964.17015103	Eh
Nuclear Repulsion	1784.36415640	Eh
Electronic Energy	-2748.53430743	Eh
One Electron Energy	-4853.07474156	Eh
Two Electron Energy	2104.54043412	Eh
Potential Energy	-1923.93585764	Eh
Kinetic Energy	959.76570661	Eh
Virial Ratio	2.00458908
Dispersion correction	-0.023080458	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.69532	24.39096	-1.30436
y	9.77025	-9.29205	0.47820
z	4.96233	-3.96569	0.99665
μ [Debye]			4.34591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17015103	Eh
Final Single Point Energy	-964.19323148
CPCM Dielectric	-0.03147417	Eh
Nuclear Repulsion	1784.3641564	Eh
Dispersion correction	-0.023080458	Eh

Report data

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