Bioallethrin_S_CONF338_octanol

Title:	Bioallethrin_S_CONF338_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454207
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF338_octanol
O	-0.103378	-0.297076	-0.768634
O	0.340028	0.263766	-2.889791
O	-3.626298	-2.323557	1.279951
C	2.156651	1.724741	-0.138526
C	2.544758	0.303288	0.119273
C	1.974272	0.689968	-1.237496
C	0.966268	2.287693	0.601394
C	3.216343	2.766478	-0.407385
C	3.943121	-0.161851	0.229601
C	0.666759	0.212536	-1.726422
C	4.328829	-1.369363	0.655656
C	-1.400939	-0.816278	-1.080198
C	5.781525	-1.724484	0.757256
C	3.391074	-2.465089	1.063999
C	-1.704418	-1.991281	-0.162113
C	-2.462715	0.210647	-0.767762
C	-3.359947	-0.252732	0.116159
C	-2.994632	-1.614310	0.526342
C	-2.448248	1.543003	-1.417418
C	-4.543607	0.451366	0.682141
C	-4.242473	1.286756	1.893439
C	-3.046429	1.522690	2.418428
H	1.841784	-0.225602	0.752448
H	2.690350	0.778577	-2.047191
H	0.435775	3.024215	-0.005909
H	0.252888	1.527935	0.914133
H	1.307376	2.797986	1.504680
H	3.640684	3.136702	0.528226
H	4.036124	2.394188	-1.021000
H	2.782370	3.619500	-0.932781
H	4.717866	0.541853	-0.059675
H	-1.443225	-1.101335	-2.133493
H	6.027263	-2.567863	0.106366
H	6.430792	-0.891269	0.488118
H	6.038840	-2.036151	1.773307
H	2.345589	-2.252528	0.850879
H	3.645820	-3.394010	0.548219
H	3.478357	-2.674934	2.132847
H	-0.920257	-2.133904	0.585068
H	-1.813608	-2.934180	-0.699279
H	-3.334169	2.126591	-1.175244
H	-2.385407	1.445687	-2.502521
H	-1.577471	2.122140	-1.102321
H	-5.007472	1.091703	-0.074187
H	-5.312903	-0.279858	0.947808
H	-5.115338	1.734634	2.358936
H	-2.942102	2.151914	3.293426
H	-2.131463	1.112599	2.007535

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	1.431889
O1	C10	1.330479
O2	C10	1.209465
O3	C18	1.212419
C4	C5	1.495866
C4	C7	1.510433
C4	C6	1.520445
C4	C8	1.510115
C5	C6	1.521775
C5	H23	1.083885
C5	C9	1.477818
C6	C10	1.475324
C6	H24	1.084539
C7	H25	1.092110
C7	H27	1.092099
C7	H26	1.088094
C8	H30	1.091797
C8	H29	1.089571
C8	H28	1.092016
C9	C11	1.337303
C9	H31	1.085868
C11	C13	1.498919
C11	C14	1.498914
C12	C15	1.521713
C12	H32	1.092005
C12	C16	1.509821
C13	H35	1.093484
C13	H34	1.090060
C13	H33	1.093313
C14	H38	1.092744
C14	H36	1.087953
C14	H37	1.092620
C15	C18	1.510208
C15	H39	1.092488
C15	H40	1.090655
C16	C17	1.342036
C16	C19	1.482375
C17	C20	1.489007
C17	C18	1.468196
C19	H43	1.092217
C19	H42	1.091269
C19	H41	1.088154
C20	H44	1.094182
C20	C21	1.501932
C20	H45	1.094113
C21	C22	1.327328
C21	H46	1.085898
C22	H47	1.082787
C22	H48	1.083591

Solvation input


CPCM Dielectric	-0.03063207Eh
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	-965.42626681	Eh
Nuclear Repulsion	1845.64254847	Eh
Electronic Energy	-2811.06881527	Eh
One Electron Energy	-4977.00475764	Eh
Two Electron Energy	2165.93594236	Eh
Potential Energy	-1926.42213727	Eh
Kinetic Energy	960.99587046	Eh
Virial Ratio	2.00461021
Dispersion correction	-0.024813283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.80143	-15.85679	0.94464
y	8.29370	-7.11541	1.17829
z	7.00595	-7.02386	-0.01792
μ [Debye]			3.83889

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42626681	Eh
Final Single Point Energy	-965.45108009
CPCM Dielectric	-0.03063207	Eh
Nuclear Repulsion	1845.64254847	Eh
Dispersion correction	-0.024813283	Eh

Report data

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