Bioresmethrin_CONF448_octanol

Title:	Bioresmethrin_CONF448_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454561
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF448_octanol
O	-1.853611	2.255666	0.065370
O	-1.576790	0.752251	-1.568671
O	2.136897	2.145168	1.700381
C	-4.160822	-0.566548	-0.309484
C	-2.927467	-1.228966	0.193879
C	-3.044677	0.289159	0.265241
C	-4.440722	-0.569655	-1.791873
C	-5.416104	-0.613786	0.528547
C	-2.856527	-2.018509	1.448502
C	-2.102840	1.091506	-0.532780
C	-1.732625	-2.213850	2.144669
C	-1.717084	-3.039122	3.394668
C	-0.410730	-1.624059	1.754199
C	-0.729965	3.034611	-0.381309
C	0.523057	2.506440	0.222146
C	1.360426	1.441621	-0.249476
C	1.051085	2.889034	1.408105
C	2.321441	1.264682	0.688476
C	3.462192	0.316801	0.821307
C	3.712191	-0.423618	-0.463285
C	4.632474	0.058154	-1.389415
C	3.001129	-1.581592	-0.764668
C	4.842363	-0.605066	-2.590508
C	3.204424	-2.244697	-1.967168
C	4.126588	-1.757991	-2.883920
H	-2.253328	-1.560820	-0.591860
H	-3.252140	0.695884	1.248310
H	-5.006774	0.317021	-2.084768
H	-3.539146	-0.607894	-2.399206
H	-5.044572	-1.442606	-2.048983
H	-6.074313	0.220364	0.277884
H	-5.969983	-1.536536	0.342538
H	-5.211866	-0.559224	1.598044
H	-3.775397	-2.473842	1.807289
H	-1.339763	-2.460295	4.242173
H	-1.050548	-3.899305	3.288999
H	-2.707497	-3.412253	3.656054
H	-0.423871	-1.132447	0.782858
H	0.364081	-2.394996	1.730992
H	-0.085296	-0.885785	2.493165
H	-0.932976	4.044405	-0.027877
H	-0.681299	3.063838	-1.469921
H	1.255339	0.888726	-1.168953
H	0.772638	3.647411	2.123988
H	3.254710	-0.393188	1.628786
H	4.360018	0.866044	1.118206
H	5.193719	0.958708	-1.167844
H	2.280932	-1.968380	-0.052398
H	5.566707	-0.220502	-3.297467
H	2.642697	-3.143733	-2.187232
H	4.288435	-2.275798	-3.820772

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	1.332354
O1	C14	1.438352
O2	C10	1.210328
O3	C18	1.353981
O3	C17	1.348239
C4	C7	1.508586
C4	C6	1.519317
C4	C5	1.487729
C4	C8	1.510053
C5	H26	1.087187
C5	C9	1.484079
C5	C6	1.524314
C6	H27	1.083924
C6	C10	1.472296
C7	H29	1.087729
C7	H28	1.091969
C7	H30	1.092146
C8	H32	1.092176
C8	H31	1.091731
C8	H33	1.090190
C9	H34	1.086452
C9	C11	1.336399
C11	C12	1.497936
C11	C13	1.499242
C12	H35	1.093470
C12	H36	1.093321
C12	H37	1.090168
C13	H40	1.094087
C13	H38	1.088742
C13	H39	1.093259
C14	H42	1.090091
C14	H41	1.088950
C14	C15	1.487678
C15	C16	1.434383
C15	C17	1.353400
C16	C18	1.354478
C16	H43	1.078042
C17	H44	1.079424
C18	C19	1.489106
C19	H45	1.095060
C19	H46	1.093576
C19	C20	1.503628
C20	C22	1.391885
C20	C21	1.391669
C21	H47	1.084014
C21	C23	1.387998
C22	C24	1.388180
C22	H48	1.084259
C23	C25	1.388402
C23	H49	1.082753
C24	C25	1.388418
C24	H50	1.082696
C25	H51	1.082594

Solvation input


CPCM Dielectric	-0.02389005Eh
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	-1079.75158313	Eh
Nuclear Repulsion	2167.41923359	Eh
Electronic Energy	-3247.17081671	Eh
One Electron Energy	-5774.13104350	Eh
Two Electron Energy	2526.96022678	Eh
Potential Energy	-2154.60874168	Eh
Kinetic Energy	1074.85715856	Eh
Virial Ratio	2.00455356
Dispersion correction	-0.025514550	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.89601	15.81955	-0.07646
y	-14.58057	14.60611	0.02555
z	5.38052	-4.44219	0.93833
μ [Debye]			2.39382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75158313	Eh
Final Single Point Energy	-1079.77709768
CPCM Dielectric	-0.02389005	Eh
Nuclear Repulsion	2167.41923359	Eh
Dispersion correction	-0.025514550	Eh

Report data

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