Prallethrin_RR_CONF55_octanol

Title:	Prallethrin_RR_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416665
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_CONF55_octanol
O	0.474877	-1.130963	-0.139488
O	-0.697623	-1.163227	1.769173
O	4.997803	-1.392889	-0.889542
C	-3.136948	-1.669091	-0.115407
C	-3.052329	-0.208768	0.191276
C	-1.820699	-0.944137	-0.332532
C	-3.306596	-2.636951	1.030918
C	-3.831484	-2.135630	-1.373812
C	-3.685800	0.835085	-0.636040
C	-0.661706	-1.095516	0.563222
C	-3.979281	2.082913	-0.253232
C	1.727719	-1.212584	0.546945
C	-4.647208	3.035906	-1.199155
C	-3.691542	2.657955	1.100501
C	2.725986	-2.003864	-0.286690
C	2.336750	0.161772	0.686702
C	3.574579	0.205500	0.173336
C	3.927633	-1.095671	-0.404685
C	1.600684	1.267624	1.343060
C	4.507830	1.378984	0.147037
C	4.100302	2.374283	-0.837678
C	3.753646	3.194337	-1.645053
H	-2.995151	0.007994	1.252406
H	-1.565664	-0.764412	-1.370840
H	-2.804454	-3.584096	0.822217
H	-4.367978	-2.854259	1.167568
H	-2.928831	-2.256542	1.976845
H	-3.614625	-1.513109	-2.241186
H	-4.914410	-2.147204	-1.233837
H	-3.520598	-3.152471	-1.621290
H	-3.933475	0.555722	-1.655790
H	1.585669	-1.659945	1.532982
H	2.336783	-2.213320	-1.285980
H	2.999826	-2.958595	0.163078
H	-5.591305	3.402006	-0.785982
H	-4.025313	3.918412	-1.372801
H	-4.859638	2.579121	-2.166026
H	-3.123746	1.996912	1.753381
H	-3.125211	3.588415	1.004370
H	-4.620216	2.917799	1.617357
H	1.230534	0.960381	2.322716
H	0.728415	1.558335	0.751807
H	2.218957	2.154122	1.471985
H	4.556086	1.848892	1.132885
H	5.521395	1.039846	-0.080089
H	3.439167	3.916770	-2.364466

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	1.336742
O1	C12	1.430897
O2	C10	1.208384
O3	C18	1.211895
C4	C5	1.494576
C4	C7	1.509833
C4	C6	1.518293
C4	C8	1.511166
C5	H23	1.084552
C5	C6	1.527107
C5	C9	1.474912
C6	H24	1.084171
C6	C10	1.472602
C7	H26	1.091983
C7	H27	1.087288
C7	H25	1.092148
C8	H28	1.089448
C8	H29	1.091996
C8	H30	1.091724
C9	C11	1.337815
C9	H31	1.085945
C11	C14	1.498686
C11	C13	1.499697
C12	H32	1.092053
C12	C16	1.509737
C12	C15	1.522369
C13	H36	1.093491
C13	H35	1.093645
C13	H37	1.090238
C14	H39	1.093493
C14	H38	1.088863
C14	H40	1.094118
C15	H34	1.090317
C15	C18	1.510858
C15	H33	1.092672
C16	C17	1.340775
C16	C19	1.481725
C17	C20	1.499571
C17	C18	1.466902
C19	H42	1.093136
C19	H43	1.088468
C19	H41	1.091391
C20	C21	1.458205
C20	H45	1.092664
C20	H44	1.093178
C21	C22	1.201879
C22	H46	1.066940

Solvation input


CPCM Dielectric	-0.03129498Eh
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	-964.17378341	Eh
Nuclear Repulsion	1756.87242499	Eh
Electronic Energy	-2721.04620840	Eh
One Electron Energy	-4798.43343203	Eh
Two Electron Energy	2077.38722363	Eh
Potential Energy	-1923.92542972	Eh
Kinetic Energy	959.75164631	Eh
Virial Ratio	2.00460758
Dispersion correction	-0.021048184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.51603	27.62635	-1.88968
y	6.92540	-6.25749	0.66791
z	0.97793	-0.65566	0.32227
μ [Debye]			5.15982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17378341	Eh
Final Single Point Energy	-964.1948316
CPCM Dielectric	-0.03129498	Eh
Nuclear Repulsion	1756.87242499	Eh
Dispersion correction	-0.021048184	Eh

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