Bioresmethrin_CONF275_octanol

Title:	Bioresmethrin_CONF275_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454521
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_CONF275_octanol
O	-1.262375	1.750154	1.229629
O	-0.679984	-0.392298	1.502568
O	1.654632	1.672687	-1.790055
C	-3.333954	-0.766132	-0.195360
C	-3.554309	-1.164868	1.233654
C	-2.933467	0.182261	0.923523
C	-2.282783	-1.504110	-0.987164
C	-4.505057	-0.326488	-1.040589
C	-4.893850	-1.213353	1.852819
C	-1.518380	0.438813	1.250267
C	-5.386442	-2.199795	2.609834
C	-6.764641	-2.102575	3.192940
C	-4.651962	-3.457373	2.964117
C	0.071901	2.181200	1.481530
C	0.934316	2.045793	0.274574
C	2.332113	2.347106	0.202831
C	0.579963	1.644513	-0.967120
C	2.714976	2.101873	-1.073175
C	4.033247	2.164979	-1.759446
C	4.682226	0.804195	-1.865396
C	5.672565	0.423287	-0.964865
C	4.277954	-0.104475	-2.840456
C	6.248360	-0.838403	-1.034560
C	4.849227	-1.367329	-2.910072
C	5.835667	-1.739476	-2.005975
H	-2.843738	-1.900877	1.594247
H	-3.580222	1.046432	1.030883
H	-1.841226	-0.861013	-1.751902
H	-1.476181	-1.897183	-0.371994
H	-2.741097	-2.351889	-1.500854
H	-5.220530	0.285994	-0.493275
H	-4.158175	0.261414	-1.892738
H	-5.041562	-1.192447	-1.434355
H	-5.531345	-0.351719	1.676127
H	-7.255374	-1.162082	2.941983
H	-6.737494	-2.186470	4.282971
H	-7.399338	-2.919122	2.838016
H	-3.700526	-3.574124	2.449468
H	-5.261101	-4.333647	2.728963
H	-4.455176	-3.502188	4.038777
H	0.503168	1.647261	2.331749
H	-0.017182	3.229028	1.771791
H	2.965935	2.695161	1.003896
H	-0.352773	1.328772	-1.408126
H	4.677843	2.838327	-1.193273
H	3.913110	2.603171	-2.753824
H	5.999518	1.120665	-0.202132
H	3.513170	0.176455	-3.555090
H	7.021258	-1.116204	-0.328934
H	4.523844	-2.062724	-3.673576
H	6.283569	-2.723485	-2.061694

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	1.424622
O1	C10	1.336256
O2	C10	1.207191
O3	C18	1.349980
O3	C17	1.353857
C4	C6	1.520440
C4	C8	1.509696
C4	C5	1.499876
C4	C7	1.508816
C5	C9	1.476511
C5	C6	1.515382
C5	H26	1.084734
C6	H27	1.084716
C6	C10	1.474806
C7	H30	1.092089
C7	H29	1.087910
C7	H28	1.092415
C8	H32	1.091840
C8	H31	1.089306
C8	H33	1.092142
C9	H34	1.086293
C9	C11	1.337455
C11	C13	1.498826
C11	C12	1.499632
C12	H36	1.093592
C12	H37	1.093417
C12	H35	1.090103
C13	H39	1.092796
C13	H40	1.093447
C13	H38	1.087991
C14	H41	1.092682
C14	H42	1.090931
C14	C15	1.489576
C15	C16	1.431703
C15	C17	1.352182
C16	H43	1.079156
C16	C18	1.354590
C17	H44	1.078969
C18	C19	1.487545
C19	H46	1.093267
C19	H45	1.090621
C19	C20	1.511335
C20	C21	1.391696
C20	C22	1.392788
C21	H47	1.083972
C21	C23	1.388618
C22	C24	1.387804
C22	H48	1.083752
C23	H49	1.082799
C23	C25	1.387766
C24	C25	1.388866
C24	H50	1.082768
C25	H51	1.082587

Solvation input


CPCM Dielectric	-0.02797397Eh
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	-1079.75388377	Eh
Nuclear Repulsion	2053.43678103	Eh
Electronic Energy	-3133.19066480	Eh
One Electron Energy	-5546.20659759	Eh
Two Electron Energy	2413.01593280	Eh
Potential Energy	-2154.59726557	Eh
Kinetic Energy	1074.84338180	Eh
Virial Ratio	2.00456857
Dispersion correction	-0.022268337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.17410	25.66087	-0.51323
y	-14.22753	14.88292	0.65540
z	5.61399	-5.60631	0.00768
μ [Debye]			2.11598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75388377	Eh
Final Single Point Energy	-1079.7761521
CPCM Dielectric	-0.02797397	Eh
Nuclear Repulsion	2053.43678103	Eh
Dispersion correction	-0.022268337	Eh

Report data

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