Bioallethrin_S_CONF203_octanol

Title:	Bioallethrin_S_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454179
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_CONF203_octanol
O	-0.345617	0.070285	-0.972212
O	0.637269	1.910935	-0.155778
O	-4.895127	-0.853445	-1.080341
C	3.057580	0.934203	-1.902555
C	3.266249	0.558791	-0.473150
C	1.956220	0.190330	-1.165036
C	2.902379	2.394570	-2.251763
C	3.743488	0.147806	-2.994751
C	4.196834	-0.499498	-0.028967
C	0.715404	0.840228	-0.711153
C	4.543754	-0.745583	1.239148
C	-1.641692	0.494050	-0.544178
C	5.531185	-1.821999	1.575239
C	4.010882	0.004580	2.422695
C	-2.700837	0.072319	-1.551113
C	-2.035601	-0.186939	0.744857
C	-3.255854	-0.740115	0.654303
C	-3.782614	-0.552608	-0.703615
C	-1.148929	-0.131737	1.931884
C	-4.075402	-1.386142	1.725241
C	-4.964822	-0.369282	2.379553
C	-6.287566	-0.341778	2.278377
H	3.159181	1.392297	0.212966
H	1.841946	-0.849096	-1.451090
H	2.249217	2.522719	-3.117544
H	2.502827	2.994116	-1.436987
H	3.877128	2.811405	-2.514193
H	3.237647	0.306833	-3.949001
H	4.778811	0.474875	-3.112399
H	3.751874	-0.925901	-2.809384
H	4.638111	-1.121448	-0.801841
H	-1.649037	1.576991	-0.399865
H	6.374554	-1.418068	2.142459
H	5.076619	-2.588897	2.208551
H	5.929502	-2.312492	0.686885
H	3.149555	0.630070	2.194368
H	3.710129	-0.690503	3.210395
H	4.782541	0.645669	2.858567
H	-2.313718	-0.682349	-2.240966
H	-3.086006	0.897638	-2.150252
H	-1.569768	-0.658676	2.785965
H	-0.968565	0.904245	2.227894
H	-0.172372	-0.571945	1.716800
H	-4.677728	-2.189618	1.296132
H	-3.422316	-1.842035	2.473271
H	-4.457641	0.401432	2.953584
H	-6.873837	0.425751	2.767872
H	-6.834443	-1.086730	1.711821

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	1.429196
O1	C10	1.336686
O2	C10	1.208702
O3	C18	1.212481
C4	C6	1.519959
C4	C5	1.492540
C4	C7	1.509538
C4	C8	1.510557
C5	C6	1.526645
C5	H23	1.084874
C5	C9	1.477587
C6	H24	1.084109
C6	C10	1.472414
C7	H25	1.092071
C7	H27	1.092134
C7	H26	1.087638
C8	H30	1.089623
C8	H28	1.091677
C8	H29	1.092112
C9	C11	1.337545
C9	H31	1.085763
C11	C14	1.499160
C11	C13	1.498882
C12	C16	1.510140
C12	H32	1.092539
C12	C15	1.521040
C13	H34	1.093548
C13	H33	1.093696
C13	H35	1.090143
C14	H37	1.092732
C14	H38	1.093818
C14	H36	1.088694
C15	H40	1.090172
C15	C18	1.509645
C15	H39	1.093290
C16	C19	1.482656
C16	C17	1.342841
C17	C18	1.468529
C17	C20	1.495299
C19	H42	1.092434
C19	H43	1.092569
C19	H41	1.088221
C20	H45	1.092661
C20	C21	1.501065
C20	H44	1.092019
C21	C22	1.326893
C21	H46	1.086621
C22	H48	1.083980
C22	H47	1.082783

Solvation input


CPCM Dielectric	-0.02927778Eh
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	-965.42878719	Eh
Nuclear Repulsion	1782.18412012	Eh
Electronic Energy	-2747.61290731	Eh
One Electron Energy	-4850.51891548	Eh
Two Electron Energy	2102.90600818	Eh
Potential Energy	-1926.41172901	Eh
Kinetic Energy	960.98294182	Eh
Virial Ratio	2.00462635
Dispersion correction	-0.022149914	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.70532	-19.51562	2.18970
y	-1.15312	0.80074	-0.35238
z	6.66916	-6.05662	0.61253
μ [Debye]			5.84844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42878719	Eh
Final Single Point Energy	-965.4509371
CPCM Dielectric	-0.02927778	Eh
Nuclear Repulsion	1782.18412012	Eh
Dispersion correction	-0.022149914	Eh

Report data

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