Bioresmethrin_CONF127_octanol

Title:	Bioresmethrin_CONF127_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454457
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_CONF127_octanol
O	-1.733070	1.732796	0.061646
O	-2.450212	0.277830	-1.476618
O	1.990713	-0.157230	-1.526939
C	-4.954863	0.084307	0.406646
C	-4.039104	-1.056673	0.685542
C	-3.482859	0.355255	0.682712
C	-5.523826	0.246949	-0.981817
C	-5.900121	0.545532	1.490120
C	-4.092644	-1.834276	1.950690
C	-2.530090	0.754127	-0.367868
C	-3.032414	-2.321633	2.600775
C	-3.190215	-3.123619	3.856153
C	-1.618563	-2.123292	2.147875
C	-0.712340	2.207782	-0.827804
C	0.467324	1.303607	-0.847603
C	1.427923	1.106168	0.198216
C	0.864410	0.502583	-1.862504
C	2.330337	0.212592	-0.269836
C	3.574568	-0.370780	0.295880
C	4.790816	0.003127	-0.517195
C	5.276085	-0.851631	-1.501578
C	5.422996	1.228317	-0.321584
C	6.371019	-0.490954	-2.276111
C	6.518676	1.590722	-1.092280
C	6.995131	0.731879	-2.074261
H	-3.761743	-1.630113	-0.196441
H	-3.276801	0.784304	1.656837
H	-4.904811	-0.204227	-1.753749
H	-6.504061	-0.231652	-1.031263
H	-5.663158	1.300527	-1.232768
H	-6.813173	-0.053818	1.487442
H	-5.462603	0.479248	2.486498
H	-6.190669	1.585316	1.327366
H	-5.081770	-2.040836	2.351297
H	-2.649669	-2.662818	4.687307
H	-2.772478	-4.126879	3.736018
H	-4.234623	-3.228142	4.150567
H	-1.031903	-1.617266	2.919343
H	-1.532667	-1.545118	1.229784
H	-1.132099	-3.087397	1.976974
H	-0.440516	3.185213	-0.430436
H	-1.111892	2.356554	-1.831990
H	1.445112	1.581521	1.166589
H	0.463345	0.314476	-2.846237
H	3.487498	-1.459747	0.352127
H	3.676088	-0.009496	1.320345
H	4.797640	-1.810599	-1.662514
H	5.055314	1.905492	0.440962
H	6.736945	-1.167741	-3.037837
H	7.002289	2.544963	-0.925327
H	7.849571	1.013810	-2.676238

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	1.333235
O1	C14	1.434790
O2	C10	1.209366
O3	C17	1.347782
O3	C18	1.353669
C4	C6	1.521979
C4	C7	1.509305
C4	C8	1.510019
C4	C5	1.489373
C5	H26	1.087960
C5	C9	1.485979
C5	C6	1.517550
C6	H27	1.084187
C6	C10	1.473291
C7	H28	1.087483
C7	H30	1.091978
C7	H29	1.091954
C8	H32	1.090222
C8	H33	1.091814
C8	H31	1.092196
C9	H34	1.086979
C9	C11	1.335745
C11	C12	1.498018
C11	C13	1.497809
C12	H37	1.090134
C12	H35	1.093318
C12	H36	1.093374
C13	H40	1.093322
C13	H39	1.088372
C13	H38	1.093341
C14	H41	1.089569
C14	H42	1.090947
C14	C15	1.486449
C15	C17	1.352531
C15	C16	1.433691
C16	H43	1.078889
C16	C18	1.353478
C17	H44	1.078873
C18	C19	1.486092
C19	C20	1.510019
C19	H45	1.093889
C19	H46	1.091037
C20	C21	1.391081
C20	C22	1.392482
C21	C23	1.388838
C21	H47	1.083711
C22	H48	1.084081
C22	C24	1.387741
C23	H49	1.082668
C23	C25	1.387653
C24	C25	1.388851
C24	H50	1.082742
C25	H51	1.082557

Solvation input


CPCM Dielectric	-0.02497266Eh
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	-1079.75390809	Eh
Nuclear Repulsion	2071.95314692	Eh
Electronic Energy	-3151.70705501	Eh
One Electron Energy	-5583.27047615	Eh
Two Electron Energy	2431.56342114	Eh
Potential Energy	-2154.62158858	Eh
Kinetic Energy	1074.86768048	Eh
Virial Ratio	2.00454589
Dispersion correction	-0.022936103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.88573	21.00272	0.11698
y	-7.75749	8.12789	0.37040
z	13.98853	-12.76877	1.21976
μ [Debye]			3.25380

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75390809	Eh
Final Single Point Energy	-1079.7768442
CPCM Dielectric	-0.02497266	Eh
Nuclear Repulsion	2071.95314692	Eh
Dispersion correction	-0.022936103	Eh

Report data

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