Bioresmethrin_CONF203_octanol

Title:	Bioresmethrin_CONF203_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454491
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_CONF203_octanol
O	-1.359661	1.555522	0.891827
O	-2.637466	1.513820	-0.940329
O	1.369200	0.317141	-2.265603
C	-4.749109	0.200182	0.975574
C	-4.040982	-0.845661	0.188887
C	-3.227511	0.185706	0.958331
C	-5.516538	1.276152	0.247184
C	-5.373915	-0.177200	2.297532
C	-3.999804	-2.275816	0.586155
C	-2.415862	1.145332	0.191243
C	-3.021779	-3.124553	0.257871
C	-3.071228	-4.566518	0.660533
C	-1.807947	-2.722884	-0.523137
C	-0.386375	2.367896	0.213037
C	0.530655	1.532907	-0.612332
C	1.808615	1.018166	-0.216921
C	0.323730	1.069703	-1.869109
C	2.273924	0.289211	-1.259361
C	3.506719	-0.515330	-1.482854
C	4.640455	-0.065811	-0.601500
C	5.025741	-0.811041	0.506630
C	5.320369	1.117439	-0.883501
C	6.073893	-0.388888	1.315848
C	6.367196	1.540841	-0.079741
C	6.748362	0.786915	1.023884
H	-4.038299	-0.669240	-0.883980
H	-2.766270	-0.161522	1.875764
H	-5.515266	2.210276	0.812639
H	-5.126642	1.484015	-0.746407
H	-6.557397	0.966758	0.129715
H	-4.785811	-0.911392	2.848351
H	-5.480802	0.702867	2.934585
H	-6.371330	-0.595569	2.146336
H	-4.842663	-2.655708	1.156931
H	-3.044842	-5.220507	-0.215348
H	-3.969443	-4.805390	1.230273
H	-2.203658	-4.834358	1.269803
H	-1.724306	-3.314754	-1.438445
H	-0.898308	-2.918493	0.050903
H	-1.799447	-1.671476	-0.806899
H	0.166172	2.862634	1.010018
H	-0.878704	3.139502	-0.379502
H	2.309288	1.185842	0.724146
H	-0.474730	1.194694	-2.582662
H	3.799225	-0.436493	-2.533540
H	3.296718	-1.574538	-1.304464
H	4.506058	-1.733274	0.738276
H	5.029546	1.710893	-1.742732
H	6.364087	-0.983018	2.172922
H	6.889329	2.459154	-0.316358
H	7.567994	1.115402	1.649837

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	C14	1.438052
O1	C10	1.332154
O2	C10	1.210515
O3	C18	1.353451
O3	C17	1.347800
C4	C6	1.521765
C4	C8	1.510090
C4	C7	1.509043
C4	C5	1.487988
C5	H26	1.087279
C5	C9	1.484877
C5	C6	1.522333
C6	H27	1.083971
C6	C10	1.472440
C7	H29	1.087405
C7	H28	1.091938
C7	H30	1.092205
C8	H32	1.091686
C8	H33	1.092122
C8	H31	1.090094
C9	H34	1.086515
C9	C11	1.335911
C11	C13	1.498232
C11	C12	1.497947
C12	H36	1.090162
C12	H37	1.093447
C12	H35	1.093419
C13	H40	1.089060
C13	H38	1.093204
C13	H39	1.093265
C14	H41	1.088693
C14	C15	1.489760
C14	H42	1.090351
C15	C16	1.433349
C15	C17	1.355310
C16	H43	1.079072
C16	C18	1.354463
C17	H44	1.078109
C18	C19	1.488966
C19	C20	1.504729
C19	H45	1.093488
C19	H46	1.094461
C20	C21	1.389880
C20	C22	1.393516
C21	C23	1.389845
C21	H47	1.083625
C22	H48	1.083994
C22	C24	1.386054
C23	C25	1.386602
C23	H49	1.082487
C24	H50	1.082548
C24	C25	1.389849
C25	H51	1.082367

Solvation input


CPCM Dielectric	-0.02231951Eh
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	-1079.75233465	Eh
Nuclear Repulsion	2085.26344529	Eh
Electronic Energy	-3165.01577994	Eh
One Electron Energy	-5609.65385903	Eh
Two Electron Energy	2444.63807909	Eh
Potential Energy	-2154.61164571	Eh
Kinetic Energy	1074.85931106	Eh
Virial Ratio	2.00455225
Dispersion correction	-0.023213815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.13022	19.62599	0.49577
y	-12.93485	12.42077	-0.51408
z	7.74645	-6.85359	0.89286
μ [Debye]			2.90618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75233465	Eh
Final Single Point Energy	-1079.77554846
CPCM Dielectric	-0.02231951	Eh
Nuclear Repulsion	2085.26344529	Eh
Dispersion correction	-0.023213815	Eh

Report data

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