Bioresmethrin_CONF825_octanol

Title:	Bioresmethrin_CONF825_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454646
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_CONF825_octanol
O	-1.494125	1.484949	0.380705
O	-3.448537	2.462704	0.818449
O	2.457302	2.404612	-1.179541
C	-3.319083	-0.769075	-0.739618
C	-2.598586	-1.163626	0.505697
C	-3.406743	0.120439	0.493683
C	-2.520059	-0.336629	-1.945348
C	-4.599586	-1.478464	-1.108650
C	-3.027568	-2.304036	1.357510
C	-2.805106	1.465549	0.578901
C	-2.802590	-2.395172	2.670984
C	-3.239272	-3.591010	3.460118
C	-2.103307	-1.332809	3.460494
C	-0.823733	2.755344	0.389360
C	0.582277	2.490732	0.001028
C	1.562060	1.745444	0.733907
C	1.188830	2.860247	-1.150098
C	2.679218	1.723213	-0.030191
C	4.000967	1.067747	0.134216
C	4.151710	-0.147563	-0.751641
C	5.057530	-0.159870	-1.805688
C	3.373066	-1.280311	-0.523034
C	5.189642	-1.283374	-2.613364
C	3.502717	-2.402695	-1.325954
C	4.414580	-2.408266	-2.374944
H	-1.523429	-1.010021	0.466812
H	-4.366390	0.081399	0.997329
H	-3.057507	0.417321	-2.525316
H	-1.541342	0.066654	-1.693509
H	-2.355017	-1.194189	-2.601365
H	-4.386913	-2.398845	-1.657754
H	-5.201370	-1.741582	-0.238410
H	-5.213503	-0.846523	-1.753538
H	-3.534388	-3.127767	0.862646
H	-3.723037	-4.342345	2.835949
H	-3.941541	-3.304900	4.247658
H	-2.391330	-4.065008	3.961614
H	-2.726729	-0.995312	4.291991
H	-1.834461	-0.459385	2.869241
H	-1.186326	-1.726159	3.906775
H	-0.887188	3.195124	1.387156
H	-1.299316	3.440809	-0.315371
H	1.441760	1.282498	1.701131
H	0.853849	3.431631	-2.002177
H	4.101844	0.778036	1.182052
H	4.804599	1.778327	-0.072839
H	5.668399	0.714349	-1.997819
H	2.657345	-1.284366	0.291447
H	5.901735	-1.278025	-3.428914
H	2.893560	-3.276318	-1.131625
H	4.519199	-3.285347	-3.000842

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	1.436455
O1	C10	1.326020
O2	C10	1.210663
O3	C18	1.354458
O3	C17	1.348144
C4	C5	1.491843
C4	C6	1.523138
C4	C7	1.509713
C4	C8	1.509671
C5	C6	1.517262
C5	H26	1.086770
C5	C9	1.486656
C6	C10	1.475991
C6	H27	1.084484
C7	H29	1.088093
C7	H28	1.092545
C7	H30	1.092248
C8	H32	1.090272
C8	H31	1.092633
C8	H33	1.091844
C9	C11	1.335715
C9	H34	1.086411
C11	C12	1.497816
C11	C13	1.496976
C12	H37	1.093242
C12	H36	1.093279
C12	H35	1.090009
C13	H39	1.088452
C13	H38	1.092679
C13	H40	1.093044
C14	C15	1.482459
C14	H41	1.092259
C14	H42	1.092102
C15	C16	1.432669
C15	C17	1.352605
C16	H43	1.079034
C16	C18	1.353655
C17	H44	1.079227
C18	C19	1.484482
C19	H45	1.091819
C19	H46	1.092529
C19	C20	1.511438
C20	C22	1.393437
C20	C21	1.389848
C21	C23	1.389984
C21	H47	1.083667
C22	C24	1.386086
C22	H48	1.084275
C23	H49	1.082694
C23	C25	1.386704
C24	H50	1.082614
C24	C25	1.389930
C25	H51	1.082573

Solvation input


CPCM Dielectric	-0.02665501Eh
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	-1079.75215971	Eh
Nuclear Repulsion	2108.15920795	Eh
Electronic Energy	-3187.91136766	Eh
One Electron Energy	-5654.87873817	Eh
Two Electron Energy	2466.96737052	Eh
Potential Energy	-2154.61724678	Eh
Kinetic Energy	1074.86508708	Eh
Virial Ratio	2.00454668
Dispersion correction	-0.023217268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.16069	16.10420	0.94352
y	-17.89818	16.90776	-0.99041
z	6.17922	-6.10351	0.07572
μ [Debye]			3.48224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75215971	Eh
Final Single Point Energy	-1079.77537697
CPCM Dielectric	-0.02665501	Eh
Nuclear Repulsion	2108.15920795	Eh
Dispersion correction	-0.023217268	Eh

Report data

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