Allethrin_CONF215_octanol

Title:	Allethrin_CONF215_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453331
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_CONF215_octanol
O	0.005562	1.516497	-0.656782
O	0.193338	-0.704687	-0.475648
O	4.453483	0.040702	-1.188006
C	-2.584861	-0.647680	-1.946862
C	-2.784052	-0.888419	-0.491807
C	-1.934044	0.289760	-0.937729
C	-1.746800	-1.617167	-2.743285
C	-3.704663	-0.035118	-2.753359
C	-4.079824	-0.654388	0.195697
C	-0.486759	0.274742	-0.671124
C	-4.209519	-0.354906	1.490975
C	1.398617	1.723132	-0.418912
C	-5.555799	-0.174289	2.122488
C	-3.043985	-0.174187	2.413532
C	2.342940	1.196063	-1.494448
C	1.904478	1.137420	0.876786
C	3.085571	0.522024	0.709992
C	3.440236	0.509998	-0.714064
C	1.144987	1.339397	2.133994
C	3.949287	-0.151096	1.727677
C	3.719797	-1.635076	1.706044
C	4.612593	-2.532484	1.308502
H	-2.194608	-1.710243	-0.092217
H	-2.395441	1.268041	-0.863987
H	-1.222093	-1.111018	-3.556149
H	-1.008526	-2.141569	-2.141435
H	-2.393670	-2.372983	-3.192729
H	-3.308459	0.456269	-3.643779
H	-4.404335	-0.803870	-3.087727
H	-4.271008	0.709152	-2.193530
H	-4.980492	-0.767771	-0.401249
H	1.470239	2.811284	-0.351496
H	-5.706271	-0.888827	2.936058
H	-5.651620	0.820500	2.565613
H	-6.367911	-0.304037	1.407135
H	-3.054301	0.824554	2.857721
H	-3.097082	-0.879655	3.246837
H	-2.080328	-0.311398	1.925504
H	2.757126	1.993993	-2.112526
H	1.868942	0.482712	-2.170718
H	0.785072	2.366230	2.214097
H	1.740103	1.112969	3.016888
H	0.262721	0.694915	2.164226
H	5.000292	0.066868	1.523363
H	3.730152	0.241030	2.723635
H	2.733701	-1.963761	2.021859
H	4.383984	-3.590806	1.304082
H	5.605017	-2.247676	0.978645

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	1.335867
O1	C12	1.428245
O2	C10	1.208315
O3	C18	1.213066
C4	C5	1.488226
C4	C7	1.508821
C4	C6	1.523386
C4	C8	1.509843
C5	C9	1.485415
C5	H23	1.087433
C5	C6	1.519693
C6	C10	1.471712
C6	H24	1.084140
C7	H25	1.091903
C7	H26	1.087322
C7	H27	1.091649
C8	H28	1.091461
C8	H30	1.089997
C8	H29	1.091935
C9	C11	1.335760
C9	H31	1.086464
C11	C13	1.497966
C11	C14	1.497411
C12	H32	1.092588
C12	C15	1.525230
C12	C16	1.509234
C13	H35	1.089996
C13	H34	1.093228
C13	H33	1.093207
C14	H36	1.093112
C14	H38	1.088868
C14	H37	1.093116
C15	C18	1.511206
C15	H39	1.090992
C15	H40	1.091277
C16	C17	1.342205
C16	C19	1.482631
C17	C18	1.467606
C17	C20	1.494918
C19	H42	1.088547
C19	H41	1.091028
C19	H43	1.093007
C20	H45	1.092573
C20	H44	1.092641
C20	C21	1.501776
C21	C22	1.326825
C21	H46	1.086351
C22	H47	1.082741
C22	H48	1.083894

Solvation input


CPCM Dielectric	-0.03164124Eh
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	-965.42532946	Eh
Nuclear Repulsion	1843.58018856	Eh
Electronic Energy	-2809.00551802	Eh
One Electron Energy	-4973.94692961	Eh
Two Electron Energy	2164.94141159	Eh
Potential Energy	-1926.42800621	Eh
Kinetic Energy	961.00267675	Eh
Virial Ratio	2.00460212
Dispersion correction	-0.024180262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.22303	17.82212	-2.40090
y	-3.76597	5.39994	1.63397
z	6.58949	-5.53677	1.05272
μ [Debye]			7.85183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42532946	Eh
Final Single Point Energy	-965.44950972
CPCM Dielectric	-0.03164124	Eh
Nuclear Repulsion	1843.58018856	Eh
Dispersion correction	-0.024180262	Eh

Report data

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