Bioresmethrin_CONF482_octanol

Title:	Bioresmethrin_CONF482_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454571
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_CONF482_octanol
O	-1.709619	1.587833	-0.327991
O	-1.927753	-0.460906	-1.197642
O	1.927759	0.198656	1.196499
C	-4.804026	-0.293227	0.076635
C	-3.902875	-1.042742	0.995759
C	-3.469240	0.320047	0.465027
C	-5.029328	-0.835612	-1.313561
C	-6.012808	0.419848	0.634370
C	-4.178599	-1.222297	2.440728
C	-2.316126	0.401295	-0.446324
C	-3.307094	-1.702325	3.333049
C	-3.688217	-1.879081	4.771578
C	-1.903579	-2.101099	2.993824
C	-0.496669	1.797074	-1.043124
C	0.659825	1.181744	-0.334176
C	2.001347	1.090248	-0.826018
C	0.678248	0.626943	0.899084
C	2.726065	0.485660	0.146424
C	4.165316	0.124733	0.272127
C	4.879055	0.205469	-1.049515
C	4.671580	-0.774071	-2.018881
C	5.740526	1.258563	-1.335837
C	5.313074	-0.702646	-3.245996
C	6.386579	1.332812	-2.564238
C	6.173910	0.352823	-3.522658
H	-3.376114	-1.866319	0.521867
H	-3.537259	1.142277	1.168095
H	-4.196534	-1.430409	-1.681606
H	-5.912438	-1.478013	-1.313353
H	-5.210819	-0.029824	-2.027731
H	-6.853148	-0.268520	0.746690
H	-5.824899	0.878049	1.605278
H	-6.328637	1.215327	-0.043376
H	-5.171114	-0.954356	2.790998
H	-3.044121	-1.283971	5.424677
H	-3.568529	-2.919364	5.086172
H	-4.721237	-1.587807	4.962372
H	-1.191587	-1.585523	3.643894
H	-1.625887	-1.886791	1.962618
H	-1.752134	-3.170573	3.164581
H	-0.380145	2.880505	-1.097104
H	-0.570492	1.429681	-2.069110
H	2.365332	1.431258	-1.782543
H	-0.078016	0.464688	1.651678
H	4.248979	-0.886777	0.681015
H	4.648938	0.786985	0.997004
H	4.000801	-1.599788	-1.810319
H	5.912585	2.027642	-0.591719
H	5.142381	-1.472727	-3.987714
H	7.058023	2.156878	-2.769990
H	6.676569	0.408307	-4.479855

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	1.337806
O1	C14	1.423532
O2	C10	1.207768
O3	C18	1.349934
O3	C17	1.353944
C4	C6	1.519410
C4	C8	1.510198
C4	C7	1.509168
C4	C5	1.489508
C5	H26	1.086430
C5	C9	1.481958
C5	C6	1.525421
C6	H27	1.083971
C6	C10	1.472017
C7	H30	1.091912
C7	H28	1.087560
C7	H29	1.092045
C8	H32	1.089918
C8	H31	1.092079
C8	H33	1.091730
C9	H34	1.086079
C9	C11	1.336482
C11	C12	1.498620
C11	C13	1.497982
C12	H36	1.093382
C12	H37	1.090125
C12	H35	1.093414
C13	H39	1.089232
C13	H40	1.093558
C13	H38	1.093317
C14	C15	1.489536
C14	H41	1.091015
C14	H42	1.092280
C15	C16	1.431769
C15	C17	1.352433
C16	C18	1.355133
C16	H43	1.078755
C17	H44	1.079194
C18	C19	1.489132
C19	C20	1.504220
C19	H45	1.094231
C19	H46	1.094493
C20	C21	1.393634
C20	C22	1.390367
C21	C23	1.386516
C21	H47	1.084090
C22	C24	1.389916
C22	H48	1.083881
C23	C25	1.389818
C23	H49	1.082731
C24	H50	1.082708
C24	C25	1.387147
C25	H51	1.082576

Solvation input


CPCM Dielectric	-0.02504237Eh
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	-1079.75258462	Eh
Nuclear Repulsion	2067.50895197	Eh
Electronic Energy	-3147.26153659	Eh
One Electron Energy	-5574.08308400	Eh
Two Electron Energy	2426.82154741	Eh
Potential Energy	-2154.60154901	Eh
Kinetic Energy	1074.84896439	Eh
Virial Ratio	2.00456215
Dispersion correction	-0.022968519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.92281	21.83877	-0.08404
y	-7.25903	7.90896	0.64993
z	10.26306	-9.72442	0.53864
μ [Debye]			2.15620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75258462	Eh
Final Single Point Energy	-1079.77555313
CPCM Dielectric	-0.02504237	Eh
Nuclear Repulsion	2067.50895197	Eh
Dispersion correction	-0.022968519	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License