Bioresmethrin_CONF54_octanol

Title:	Bioresmethrin_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454593
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_CONF54_octanol
O	-1.448763	2.211079	1.283119
O	-2.028896	1.894649	-0.851396
O	2.142552	3.189665	-1.284950
C	-3.676905	-0.521808	0.278085
C	-2.326084	-1.030829	-0.124075
C	-2.433810	0.184211	0.781382
C	-4.553183	0.103807	-0.779176
C	-4.461988	-1.276524	1.323667
C	-1.733306	-2.270098	0.424639
C	-1.975470	1.495115	0.287085
C	-1.382568	-3.352248	-0.277299
C	-0.759491	-4.537540	0.396396
C	-1.556964	-3.492939	-1.758338
C	-0.753739	3.416365	0.948578
C	0.493213	3.113561	0.194257
C	1.385696	2.019100	0.433037
C	1.002697	3.782113	-0.863616
C	2.362004	2.110081	-0.501326
C	3.559844	1.278679	-0.803385
C	3.413465	-0.125683	-0.279034
C	4.223019	-0.597216	0.747615
C	2.452874	-0.979420	-0.820327
C	4.081632	-1.895706	1.224819
C	2.309011	-2.274107	-0.347334
C	3.124664	-2.737537	0.678939
H	-2.055175	-0.793640	-1.147998
H	-2.203396	0.002497	1.825582
H	-5.181754	0.890912	-0.357085
H	-3.990046	0.530796	-1.605614
H	-5.217730	-0.656215	-1.195457
H	-4.992618	-2.116998	0.870932
H	-3.833917	-1.673743	2.120600
H	-5.207614	-0.626442	1.785826
H	-1.564317	-2.286019	1.497657
H	-0.579617	-4.363435	1.457369
H	0.195716	-4.797055	-0.068941
H	-1.395613	-5.422241	0.302599
H	-0.586366	-3.563058	-2.258305
H	-2.107847	-2.673069	-2.215794
H	-2.089368	-4.417992	-1.994220
H	-0.532008	3.871924	1.913916
H	-1.395748	4.106042	0.396343
H	1.296271	1.255886	1.190241
H	0.674436	4.652988	-1.409766
H	4.456975	1.740958	-0.380487
H	3.712376	1.255865	-1.886700
H	4.973603	0.054312	1.179684
H	1.810569	-0.627194	-1.619483
H	4.722139	-2.247078	2.023873
H	1.563263	-2.925599	-0.785457
H	3.014251	-3.749413	1.047920

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	1.430975
O1	C10	1.334956
O2	C10	1.207734
O3	C18	1.351935
O3	C17	1.351957
C4	C7	1.508992
C4	C6	1.515604
C4	C5	1.498517
C4	C8	1.509700
C5	H26	1.085389
C5	C9	1.479277
C5	C6	1.519138
C6	C10	1.474067
C6	H27	1.084649
C7	H29	1.087402
C7	H28	1.092152
C7	H30	1.092038
C8	H32	1.089660
C8	H31	1.092215
C8	H33	1.091859
C9	H34	1.086360
C9	C11	1.336706
C11	C12	1.499002
C11	C13	1.497893
C12	H37	1.093684
C12	H36	1.093758
C12	H35	1.090106
C13	H39	1.088543
C13	H40	1.093077
C13	H38	1.094049
C14	H41	1.090218
C14	C15	1.488482
C14	H42	1.092151
C15	C16	1.432266
C15	C17	1.351159
C16	H43	1.078819
C16	C18	1.354433
C17	H44	1.079101
C18	C19	1.489057
C19	C20	1.506188
C19	H45	1.094253
C19	H46	1.094238
C20	C22	1.394489
C20	C21	1.389867
C21	C23	1.390608
C21	H47	1.083766
C22	H48	1.084098
C22	C24	1.385869
C23	C25	1.386525
C23	H49	1.082681
C24	C25	1.390429
C24	H50	1.082836
C25	H51	1.082696

Solvation input


CPCM Dielectric	-0.02643593Eh
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	-1079.75160858	Eh
Nuclear Repulsion	2186.76788713	Eh
Electronic Energy	-3266.51949570	Eh
One Electron Energy	-5812.92517322	Eh
Two Electron Energy	2546.40567751	Eh
Potential Energy	-2154.60947141	Eh
Kinetic Energy	1074.85786283	Eh
Virial Ratio	2.00455292
Dispersion correction	-0.025682609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.19177	15.30723	0.11545
y	-23.00733	22.32502	-0.68230
z	0.55777	0.26005	0.81782
μ [Debye]			2.72305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75160858	Eh
Final Single Point Energy	-1079.77729118
CPCM Dielectric	-0.02643593	Eh
Nuclear Repulsion	2186.76788713	Eh
Dispersion correction	-0.025682609	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License