Allethrin_CONF181_octanol

Title:	Allethrin_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453314
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF181_octanol
O	0.312592	-0.375891	0.500360
O	-1.028386	0.490818	2.060655
O	3.615179	2.777761	0.035898
C	-2.993812	-1.668815	0.760864
C	-3.394927	-0.267865	0.449399
C	-1.963579	-0.695226	0.202844
C	-2.925504	-2.105549	2.202877
C	-3.398175	-2.777049	-0.180977
C	-4.286545	0.083450	-0.686888
C	-0.885577	-0.130174	1.033165
C	-4.201013	1.207820	-1.402600
C	1.457693	0.159239	1.170388
C	-5.166517	1.507455	-2.507911
C	-3.152427	2.252553	-1.174212
C	1.660715	1.651039	0.930669
C	2.670487	-0.504756	0.575375
C	3.568811	0.390692	0.137439
C	3.040614	1.748573	0.320808
C	2.776122	-1.983346	0.550589
C	4.898698	0.119210	-0.492879
C	4.750025	-0.259905	-1.936797
C	5.167395	-1.406540	-2.459753
H	-3.506744	0.364545	1.327650
H	-1.681837	-0.881086	-0.827806
H	-2.690335	-1.291206	2.885877
H	-3.890151	-2.516357	2.508788
H	-2.178097	-2.889498	2.342264
H	-2.704050	-3.616375	-0.105236
H	-4.394036	-3.151036	0.066459
H	-3.413041	-2.457239	-1.223244
H	-5.085217	-0.616258	-0.917964
H	1.398607	-0.077266	2.236984
H	-5.899196	0.711875	-2.644396
H	-5.710718	2.435306	-2.311421
H	-4.644519	1.653155	-3.457449
H	-2.513877	2.358232	-2.055986
H	-3.612361	3.231090	-1.011175
H	-2.510069	2.042229	-0.320516
H	1.602547	2.242933	1.844869
H	0.924917	2.058929	0.232978
H	2.450470	-2.412932	1.500957
H	3.791311	-2.320869	0.347057
H	2.126819	-2.402578	-0.223302
H	5.517825	1.017589	-0.412879
H	5.421463	-0.673747	0.046952
H	4.257096	0.469849	-2.573512
H	5.031362	-1.630163	-3.510695
H	5.663575	-2.162360	-1.860727

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	1.334117
O1	C12	1.430580
O2	C10	1.209033
O3	C18	1.212653
C4	C5	1.490156
C4	C6	1.523365
C4	C7	1.508245
C4	C8	1.509555
C5	H23	1.088012
C5	C9	1.486457
C5	C6	1.513996
C6	H24	1.084510
C6	C10	1.473365
C7	H25	1.088553
C7	H27	1.092072
C7	H26	1.092194
C8	H28	1.091794
C8	H30	1.090330
C8	H29	1.092168
C9	C11	1.335578
C9	H31	1.086676
C11	C14	1.497719
C11	C13	1.497896
C12	H32	1.094099
C12	C15	1.524516
C12	C16	1.505257
C13	H35	1.093313
C13	H34	1.093467
C13	H33	1.090135
C14	H38	1.088879
C14	H37	1.093460
C14	H36	1.093819
C15	H40	1.092953
C15	H39	1.090635
C15	C18	1.511808
C16	C19	1.482566
C16	C17	1.341865
C17	C20	1.496530
C17	C18	1.468488
C19	H42	1.089016
C19	H41	1.092608
C19	H43	1.093735
C20	H44	1.093985
C20	H45	1.092466
C20	C21	1.500244
C21	C22	1.327574
C21	H46	1.086704
C22	H47	1.083047
C22	H48	1.084569

Solvation input


CPCM Dielectric	-0.02823860Eh
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	-965.42923378	Eh
Nuclear Repulsion	1797.03506978	Eh
Electronic Energy	-2762.46430356	Eh
One Electron Energy	-4880.21537460	Eh
Two Electron Energy	2117.75107104	Eh
Potential Energy	-1926.40911359	Eh
Kinetic Energy	960.97987981	Eh
Virial Ratio	2.00463002
Dispersion correction	-0.022729729	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.31824	14.56627	-0.75196
y	-10.10355	7.89671	-2.20685
z	-7.83786	7.46599	-0.37188
μ [Debye]			6.00097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42923378	Eh
Final Single Point Energy	-965.45196351
CPCM Dielectric	-0.0282386	Eh
Nuclear Repulsion	1797.03506978	Eh
Dispersion correction	-0.022729729	Eh

Report data

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