Prallethrin_RS_CONF61_octanol

Title:	Prallethrin_RS_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409724
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_CONF61_octanol
O	0.256358	-0.599132	0.694913
O	-1.284421	1.019186	0.807254
O	4.153214	-1.062299	3.112350
C	-3.154642	-1.306712	-0.197897
C	-2.789994	-0.530583	-1.425524
C	-1.694036	-0.981226	-0.463995
C	-3.907839	-0.644615	0.929100
C	-3.525996	-2.758475	-0.381160
C	-3.166174	0.883638	-1.624084
C	-0.931801	-0.060271	0.395982
C	-3.787051	1.381611	-2.699371
C	1.158212	0.100529	1.553877
C	-4.121251	2.841824	-2.775086
C	-4.210902	0.589941	-3.899158
C	1.801345	-0.857516	2.545441
C	2.303012	0.659158	0.748522
C	3.486829	0.283766	1.254161
C	3.283030	-0.605649	2.402753
C	2.049256	1.521469	-0.428503
C	4.852808	0.653873	0.762103
C	5.258912	-0.175628	-0.365932
C	5.568853	-0.869792	-1.296872
H	-2.778075	-1.124786	-2.332658
H	-1.103476	-1.818937	-0.815987
H	-3.673844	-1.122867	1.882311
H	-3.710740	0.418628	1.033787
H	-4.980565	-0.759636	0.761348
H	-2.972816	-3.221819	-1.199406
H	-3.322331	-3.332947	0.525115
H	-4.590686	-2.856975	-0.603613
H	-2.931701	1.576203	-0.826090
H	0.635713	0.912773	2.063889
H	1.591865	-1.898044	2.284985
H	1.470237	-0.705362	3.573101
H	-3.665188	3.304155	-3.655048
H	-5.199520	2.995039	-2.871859
H	-3.782965	3.390111	-1.895546
H	-4.000891	-0.474366	-3.826386
H	-5.285019	0.699532	-4.067540
H	-3.720917	0.965070	-4.800867
H	1.610037	0.938608	-1.241845
H	2.958925	1.982897	-0.808341
H	1.335488	2.311160	-0.186482
H	4.882527	1.705159	0.466215
H	5.578965	0.542387	1.571001
H	5.838439	-1.493678	-2.118799

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	1.428526
O1	C10	1.338452
O2	C10	1.207772
O3	C18	1.212137
C4	C8	1.509670
C4	C7	1.508576
C4	C5	1.497469
C4	C6	1.519908
C5	C6	1.526021
C5	H23	1.084487
C5	C9	1.476807
C6	C10	1.472658
C6	H24	1.083706
C7	H25	1.091829
C7	H27	1.091839
C7	H26	1.086413
C8	H29	1.092168
C8	H30	1.092132
C8	H28	1.090973
C9	H31	1.082321
C9	C11	1.337799
C11	C13	1.499881
C11	C14	1.498626
C12	C16	1.507060
C12	H32	1.092180
C12	C15	1.521404
C13	H37	1.090251
C13	H35	1.093653
C13	H36	1.093391
C14	H38	1.087267
C14	H40	1.092651
C14	H39	1.092744
C15	C18	1.509698
C15	H34	1.090352
C15	H33	1.092894
C16	C17	1.340900
C16	C19	1.481000
C17	C20	1.498332
C17	C18	1.466921
C19	H42	1.088435
C19	H43	1.091628
C19	H41	1.092779
C20	H45	1.092726
C20	H44	1.092536
C20	C21	1.457894
C21	C22	1.201905
C22	H46	1.066524

Solvation input


CPCM Dielectric	-0.03151874Eh
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	-964.17096243	Eh
Nuclear Repulsion	1750.57044602	Eh
Electronic Energy	-2714.74140844	Eh
One Electron Energy	-4785.98132380	Eh
Two Electron Energy	2071.23991536	Eh
Potential Energy	-1923.94897754	Eh
Kinetic Energy	959.77801512	Eh
Virial Ratio	2.00457705
Dispersion correction	-0.021027527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.04699	26.48053	-1.56646
y	3.17817	-2.97252	0.20565
z	-15.73566	14.20676	-1.52890
μ [Debye]			5.58828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17096243	Eh
Final Single Point Energy	-964.19198995
CPCM Dielectric	-0.03151874	Eh
Nuclear Repulsion	1750.57044602	Eh
Dispersion correction	-0.021027527	Eh

Report data

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