Prallethrin_RR_CONF93_octanol

Title:	Prallethrin_RR_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405690
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_CONF93_octanol
O	0.151753	-0.874251	-0.248000
O	-0.398527	-2.794381	0.759707
O	3.945993	0.470147	-2.422106
C	-2.274952	0.172790	1.422072
C	-2.540133	0.158481	-0.056090
C	-2.027691	-1.094498	0.621085
C	-1.122918	1.001092	1.934879
C	-3.436018	0.122064	2.385865
C	-3.910073	0.157736	-0.612341
C	-0.689891	-1.679136	0.396995
C	-4.410434	1.028686	-1.494660
C	1.473267	-1.325475	-0.562378
C	-5.823173	0.901108	-1.981705
C	-3.655721	2.184415	-2.076784
C	1.908051	-0.740182	-1.899036
C	2.467601	-0.795954	0.441515
C	3.445543	-0.100048	-0.155940
C	3.213330	-0.040885	-1.603410
C	2.322036	-1.073940	1.889510
C	4.622189	0.559465	0.498464
C	4.228513	1.745409	1.249805
C	3.877030	2.712751	1.870542
H	-1.801199	0.697133	-0.638612
H	-2.764566	-1.871864	0.795756
H	-0.683385	0.553927	2.829369
H	-1.483489	1.993639	2.213059
H	-0.331026	1.142622	1.202320
H	-4.241935	-0.527121	2.045909
H	-3.855086	1.119882	2.532897
H	-3.108921	-0.245194	3.360664
H	-4.565654	-0.634160	-0.260846
H	1.499280	-2.417151	-0.573442
H	1.185719	-0.011651	-2.274342
H	2.038439	-1.496903	-2.673266
H	-6.332206	0.038049	-1.552693
H	-6.405950	1.792647	-1.734753
H	-5.857672	0.804219	-3.070153
H	-2.650703	2.303989	-1.676966
H	-3.572212	2.084977	-3.162343
H	-4.193251	3.118909	-1.896681
H	3.217119	-0.812584	2.451015
H	2.099658	-2.127132	2.064214
H	1.492676	-0.500057	2.310361
H	5.124418	-0.140273	1.171679
H	5.358206	0.836699	-0.259698
H	3.573592	3.572248	2.425103

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	1.431376
O1	C10	1.331249
O2	C10	1.208397
O3	C18	1.211698
C4	C6	1.519453
C4	C8	1.509816
C4	C5	1.501828
C4	C7	1.508721
C5	H23	1.084205
C5	C6	1.513644
C5	C9	1.478564
C6	H24	1.085262
C6	C10	1.477067
C7	H25	1.092364
C7	H26	1.092037
C7	H27	1.088010
C8	H30	1.091835
C8	H28	1.089272
C8	H29	1.092189
C9	H31	1.086478
C9	C11	1.336937
C11	C13	1.499773
C11	C14	1.498055
C12	C16	1.508938
C12	H32	1.092042
C12	C15	1.522583
C13	H36	1.093369
C13	H37	1.093296
C13	H35	1.089971
C14	H40	1.093003
C14	H39	1.093298
C14	H38	1.088216
C15	H34	1.090440
C15	H33	1.092417
C15	C18	1.510021
C16	C19	1.481606
C16	C17	1.340749
C17	C20	1.499232
C17	C18	1.467172
C19	H42	1.090498
C19	H41	1.088471
C19	H43	1.092838
C20	H44	1.093200
C20	C21	1.458066
C20	H45	1.092424
C21	C22	1.201917
C22	H46	1.066934

Solvation input


CPCM Dielectric	-0.03256043Eh
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	-964.17155608	Eh
Nuclear Repulsion	1783.65916734	Eh
Electronic Energy	-2747.83072342	Eh
One Electron Energy	-4851.65979001	Eh
Two Electron Energy	2103.82906659	Eh
Potential Energy	-1923.93839867	Eh
Kinetic Energy	959.76684259	Eh
Virial Ratio	2.00458936
Dispersion correction	-0.022552128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.93219	23.66319	-1.26900
y	8.28270	-8.05730	0.22539
z	5.07547	-4.06648	1.00899
μ [Debye]			4.16050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17155608	Eh
Final Single Point Energy	-964.19410821
CPCM Dielectric	-0.03256043	Eh
Nuclear Repulsion	1783.65916734	Eh
Dispersion correction	-0.022552128	Eh

Report data

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