Prallethrin_RR_CONF56_octanol

Title:	Prallethrin_RR_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416664
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_CONF56_octanol
O	0.365156	-1.487548	-0.359215
O	-0.008944	0.709192	-0.192713
O	3.992333	0.914300	-2.252488
C	-2.585014	-0.394926	1.279211
C	-2.935087	0.181026	-0.060396
C	-1.821160	-0.838427	0.040047
C	-1.934046	0.504198	2.301107
C	-3.489564	-1.430907	1.901523
C	-4.180474	-0.176027	-0.770392
C	-0.423897	-0.424659	-0.182406
C	-5.080386	0.676064	-1.272435
C	1.766003	-1.297605	-0.551308
C	-6.312380	0.170352	-1.961734
C	-4.977163	2.168868	-1.202895
C	2.182730	-0.659163	-1.872718
C	2.438876	-0.469793	0.512946
C	3.334374	0.373765	-0.021320
C	3.282063	0.302447	-1.482447
C	2.150141	-0.667120	1.955175
C	4.265899	1.291727	0.712740
C	5.314014	0.571854	1.426651
C	6.162404	-0.032199	2.026330
H	-2.587628	1.198838	-0.203578
H	-2.050847	-1.843732	-0.296634
H	-1.266637	-0.061956	2.955010
H	-2.702763	0.954614	2.932585
H	-1.364197	1.318596	1.858752
H	-3.890104	-2.138711	1.176969
H	-4.335556	-0.950136	2.397621
H	-2.949226	-2.005994	2.656082
H	-4.377903	-1.238350	-0.881905
H	2.159490	-2.315001	-0.484309
H	1.370789	-0.104909	-2.347881
H	2.543371	-1.386516	-2.600653
H	-6.355558	-0.918647	-1.985864
H	-7.216504	0.531437	-1.463803
H	-6.364131	0.531983	-2.992418
H	-4.068371	2.528182	-0.724249
H	-5.019999	2.605563	-2.204199
H	-5.824828	2.584662	-0.651493
H	1.649701	-1.615168	2.148038
H	1.497866	0.129718	2.321376
H	3.061437	-0.632267	2.552857
H	4.726480	1.987707	0.007576
H	3.706612	1.905253	1.424636
H	6.919640	-0.565085	2.556028

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	1.335515
O1	C12	1.426657
O2	C10	1.207440
O3	C18	1.213182
C4	C5	1.499606
C4	C6	1.521740
C4	C8	1.509549
C4	C7	1.508792
C5	H23	1.084975
C5	C6	1.513343
C5	C9	1.477352
C6	H24	1.084780
C6	C10	1.474121
C7	H25	1.092499
C7	H27	1.087957
C7	H26	1.092046
C8	H30	1.091810
C8	H29	1.092225
C8	H28	1.089219
C9	H31	1.086252
C9	C11	1.337142
C11	C14	1.497984
C11	C13	1.499562
C12	H32	1.092893
C12	C15	1.525580
C12	C16	1.506873
C13	H35	1.090122
C13	H37	1.093510
C13	H36	1.093507
C14	H38	1.088169
C14	H39	1.093228
C14	H40	1.093373
C15	H33	1.091891
C15	H34	1.090410
C15	C18	1.511800
C16	C19	1.484025
C16	C17	1.341248
C17	C20	1.499746
C17	C18	1.463801
C19	H41	1.089234
C19	H43	1.090366
C19	H42	1.092939
C20	C21	1.458229
C20	H45	1.093623
C20	H44	1.092602
C21	C22	1.201774
C22	H46	1.066749

Solvation input


CPCM Dielectric	-0.03246581Eh
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	-964.17051209	Eh
Nuclear Repulsion	1769.79548157	Eh
Electronic Energy	-2733.96599366	Eh
One Electron Energy	-4824.54524264	Eh
Two Electron Energy	2090.57924899	Eh
Potential Energy	-1923.93850837	Eh
Kinetic Energy	959.76799628	Eh
Virial Ratio	2.00458706
Dispersion correction	-0.022242857	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.83289	28.81094	-2.02195
y	0.40575	-1.97117	-1.56541
z	7.85222	-6.28504	1.56717
μ [Debye]			7.62321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17051209	Eh
Final Single Point Energy	-964.19275495
CPCM Dielectric	-0.03246581	Eh
Nuclear Repulsion	1769.79548157	Eh
Dispersion correction	-0.022242857	Eh

Report data

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