Bioresmethrin_CONF460_octanol

Title:	Bioresmethrin_CONF460_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454564
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_CONF460_octanol
O	-1.862062	2.297747	0.069259
O	-1.576630	0.798601	-1.567221
O	2.092855	2.126975	1.739797
C	-4.145648	-0.541284	-0.310394
C	-2.909403	-1.196178	0.196420
C	-3.038477	0.322081	0.268179
C	-4.419210	-0.544845	-1.794228
C	-5.404309	-0.596281	0.522131
C	-2.837346	-1.986516	1.449243
C	-2.103326	1.131900	-0.530000
C	-1.702455	-2.250568	2.104062
C	-1.692859	-3.074087	3.355422
C	-0.361452	-1.743540	1.666518
C	-0.734653	3.076862	-0.367838
C	0.511235	2.536303	0.239439
C	1.349069	1.475936	-0.240926
C	1.018570	2.885974	1.444531
C	2.289421	1.267783	0.711336
C	3.415471	0.303063	0.848096
C	3.671795	-0.430903	-0.439076
C	4.630379	0.028642	-1.337001
C	2.932302	-1.563261	-0.769192
C	4.852217	-0.632837	-2.537098
C	3.147729	-2.224433	-1.970477
C	4.109996	-1.761382	-2.857907
H	-2.230242	-1.521040	-0.587392
H	-3.250034	0.728277	1.250552
H	-4.967964	0.350405	-2.093662
H	-3.515669	-0.601834	-2.397102
H	-5.037059	-1.408008	-2.050557
H	-5.206501	-0.531471	1.592137
H	-6.069502	0.229450	0.262264
H	-5.947873	-1.525843	0.340044
H	-3.768188	-2.380378	1.847297
H	-1.082684	-3.972533	3.229390
H	-2.694063	-3.387411	3.651743
H	-1.252866	-2.517793	4.187633
H	0.036878	-1.033305	2.397360
H	-0.379596	-1.242162	0.700142
H	0.361521	-2.561457	1.609623
H	-0.936058	4.084313	-0.007460
H	-0.680818	3.113864	-1.455803
H	1.256202	0.947079	-1.175530
H	0.730083	3.628502	2.172796
H	3.186959	-0.410664	1.646642
H	4.317747	0.835558	1.161582
H	5.212689	0.909999	-1.093792
H	2.181787	-1.932690	-0.079351
H	5.606662	-0.266209	-3.221725
H	2.564529	-3.103974	-2.212368
H	4.282009	-2.278582	-3.793308

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	1.332861
O1	C14	1.438445
O2	C10	1.210093
O3	C18	1.354467
O3	C17	1.348091
C4	C8	1.510083
C4	C7	1.508845
C4	C6	1.518543
C4	C5	1.487968
C5	H26	1.086810
C5	C9	1.483035
C5	C6	1.525424
C6	H27	1.083886
C6	C10	1.472211
C7	H28	1.091909
C7	H30	1.092013
C7	H29	1.087700
C8	H32	1.091716
C8	H31	1.090065
C8	H33	1.092109
C9	H34	1.086297
C9	C11	1.336596
C11	C12	1.498058
C11	C13	1.498937
C12	H37	1.093450
C12	H35	1.093345
C12	H36	1.090132
C13	H38	1.094180
C13	H39	1.088849
C13	H40	1.093122
C14	H42	1.089924
C14	H41	1.088758
C14	C15	1.487692
C15	C16	1.434257
C15	C17	1.353479
C16	C18	1.354397
C16	H43	1.077868
C17	H44	1.079325
C18	C19	1.489086
C19	H45	1.095125
C19	H46	1.093584
C19	C20	1.503735
C20	C22	1.392143
C20	C21	1.391522
C21	H47	1.083986
C21	C23	1.388164
C22	C24	1.388036
C22	H48	1.084265
C23	C25	1.388317
C23	H49	1.082736
C24	C25	1.388491
C24	H50	1.082694
C25	H51	1.082617

Solvation input


CPCM Dielectric	-0.02396489Eh
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	-1079.75143699	Eh
Nuclear Repulsion	2169.67433563	Eh
Electronic Energy	-3249.42577262	Eh
One Electron Energy	-5778.62971065	Eh
Two Electron Energy	2529.20393803	Eh
Potential Energy	-2154.61143604	Eh
Kinetic Energy	1074.85999904	Eh
Virial Ratio	2.00455077
Dispersion correction	-0.025537361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.65767	15.57701	-0.08065
y	-14.88631	14.88421	-0.00210
z	5.11619	-4.17895	0.93724
μ [Debye]			2.39110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75143699	Eh
Final Single Point Energy	-1079.77697435
CPCM Dielectric	-0.02396489	Eh
Nuclear Repulsion	2169.67433563	Eh
Dispersion correction	-0.025537361	Eh

Report data

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