Prallethrin_RS_CONF47_octanol

Title:	Prallethrin_RS_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405590
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_CONF47_octanol
O	-0.441919	-0.325024	0.498205
O	-1.597421	-0.734774	2.367577
O	3.915139	-1.260709	-0.620118
C	-2.863352	1.221861	-0.499421
C	-3.009853	-0.172491	-1.001616
C	-2.765849	0.070057	0.489384
C	-1.664467	2.059315	-0.872853
C	-4.125399	2.044007	-0.369213
C	-2.018977	-0.811148	-1.904729
C	-1.559433	-0.361913	1.216538
C	-1.797635	-2.124932	-1.987526
C	0.796714	-0.766740	1.055578
C	-0.815740	-2.691365	-2.966791
C	-2.469869	-3.128404	-1.103035
C	1.589109	-1.546077	0.014833
C	1.658617	0.423114	1.393407
C	2.858721	0.347055	0.799915
C	2.938174	-0.867853	-0.019817
C	1.162577	1.492834	2.291993
C	3.993949	1.320651	0.912612
C	3.635416	2.644552	0.419083
C	3.313953	3.729946	0.015413
H	-4.035692	-0.484342	-1.183703
H	-3.643535	-0.054753	1.113131
H	-1.455607	2.798982	-0.097394
H	-0.754705	1.491764	-1.044394
H	-1.880643	2.608041	-1.792128
H	-4.988316	1.428876	-0.110548
H	-4.019785	2.809349	0.402474
H	-4.351547	2.550754	-1.309810
H	-1.467523	-0.152835	-2.570271
H	0.614164	-1.361214	1.953194
H	1.129965	-1.465829	-0.973950
H	1.682540	-2.607532	0.245874
H	-0.041603	-3.271711	-2.457251
H	-1.305504	-3.379515	-3.661245
H	-0.323839	-1.915980	-3.554124
H	-1.736273	-3.621241	-0.458044
H	-3.234532	-2.693895	-0.461404
H	-2.938234	-3.919664	-1.694113
H	0.483288	2.159633	1.754096
H	1.971011	2.103207	2.690993
H	0.601228	1.073947	3.127974
H	4.320545	1.402794	1.953326
H	4.855250	0.946959	0.353976
H	3.032883	4.695772	-0.339077

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	1.428282
O1	C10	1.328985
O2	C10	1.210520
O3	C18	1.212088
C4	C5	1.489255
C4	C8	1.511834
C4	C7	1.509340
C4	C6	1.521149
C5	C6	1.530179
C5	H23	1.087544
C5	C9	1.485036
C6	H24	1.083961
C6	C10	1.473360
C7	H26	1.085913
C7	H27	1.092199
C7	H25	1.091818
C8	H29	1.091972
C8	H28	1.090834
C8	H30	1.092089
C9	C11	1.334869
C9	H31	1.086473
C11	C13	1.497973
C11	C14	1.497057
C12	C16	1.507567
C12	C15	1.522631
C12	H32	1.091988
C13	H36	1.093474
C13	H37	1.090022
C13	H35	1.093490
C14	H38	1.094105
C14	H39	1.088668
C14	H40	1.093083
C15	H34	1.090319
C15	H33	1.093135
C15	C18	1.510353
C16	C19	1.482502
C16	C17	1.340995
C17	C18	1.467745
C17	C20	1.499777
C19	H41	1.093338
C19	H42	1.088725
C19	H43	1.090616
C20	C21	1.457680
C20	H45	1.092501
C20	H44	1.093846
C21	C22	1.201819
C22	H46	1.066529

Solvation input


CPCM Dielectric	-0.03150078Eh
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	-964.16657433	Eh
Nuclear Repulsion	1853.66662126	Eh
Electronic Energy	-2817.83319558	Eh
One Electron Energy	-4991.81694627	Eh
Two Electron Energy	2173.98375069	Eh
Potential Energy	-1923.93599251	Eh
Kinetic Energy	959.76941819	Eh
Virial Ratio	2.00458147
Dispersion correction	-0.025437244	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.27640	14.90714	-1.36925
y	1.13834	-0.44162	0.69672
z	-7.75287	7.77525	0.02238
μ [Debye]			3.90543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16657433	Eh
Final Single Point Energy	-964.19201157
CPCM Dielectric	-0.03150078	Eh
Nuclear Repulsion	1853.66662126	Eh
Dispersion correction	-0.025437244	Eh

Report data

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