Bioresmethrin_CONF321_octanol

Title:	Bioresmethrin_CONF321_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454537
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_CONF321_octanol
O	-0.942621	1.150602	1.584085
O	-0.845962	-0.986830	0.933846
O	1.188865	1.902210	-1.956171
C	-3.763115	-0.241499	-0.059848
C	-3.817707	-1.152816	1.130291
C	-2.965402	0.098763	1.188878
C	-3.062794	-0.736878	-1.301652
C	-4.926788	0.669895	-0.366993
C	-4.999803	-1.258557	2.006891
C	-1.494999	-0.007656	1.212237
C	-5.516364	-2.380712	2.518656
C	-6.715828	-2.329801	3.417033
C	-4.980461	-3.760108	2.281391
C	0.481138	1.237363	1.579842
C	1.015046	1.414821	0.199848
C	2.362047	1.180914	-0.226436
C	0.351485	1.854047	-0.893618
C	2.408222	1.494794	-1.544113
C	3.492096	1.485283	-2.564592
C	4.725716	0.778293	-2.073238
C	4.766004	-0.613810	-2.028437
C	5.840102	1.494130	-1.649207
C	5.898507	-1.275142	-1.577675
C	6.977333	0.834917	-1.198630
C	7.009861	-0.551413	-1.162845
H	-3.244198	-2.064650	1.004314
H	-3.363960	0.927792	1.763732
H	-2.285305	-1.469110	-1.094738
H	-3.787880	-1.213381	-1.964764
H	-2.608658	0.088665	-1.854578
H	-5.708138	0.127416	-0.903438
H	-5.377063	1.103998	0.524800
H	-4.603751	1.496334	-1.003338
H	-5.484610	-0.321749	2.266506
H	-7.547288	-2.902787	2.997616
H	-7.062668	-1.310405	3.587162
H	-6.495724	-2.776445	4.390735
H	-5.777791	-4.427519	1.945528
H	-4.593312	-4.188212	3.209698
H	-4.184772	-3.804624	1.540716
H	0.930798	0.367307	2.063043
H	0.711409	2.105327	2.199314
H	3.178848	0.819248	0.378348
H	-0.669696	2.153017	-1.071950
H	3.740541	2.513101	-2.847113
H	3.124270	1.000785	-3.474246
H	3.903919	-1.184954	-2.353632
H	5.822965	2.577479	-1.676116
H	5.915878	-2.357407	-1.554010
H	7.838797	1.406969	-0.877840
H	7.896203	-1.066956	-0.815566

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	1.426406
O1	C10	1.336022
O2	C10	1.207283
O3	C18	1.350041
O3	C17	1.353715
C4	C7	1.509280
C4	C8	1.509673
C4	C5	1.499970
C4	C6	1.520342
C5	C6	1.515357
C5	H26	1.084539
C5	C9	1.475452
C6	H27	1.084709
C6	C10	1.474434
C7	H29	1.092027
C7	H30	1.092469
C7	H28	1.087872
C8	H32	1.089260
C8	H33	1.091920
C8	H31	1.092046
C9	C11	1.337150
C9	H34	1.086300
C11	C12	1.499462
C11	C13	1.498739
C12	H37	1.093633
C12	H36	1.090142
C12	H35	1.093412
C13	H40	1.087981
C13	H38	1.092692
C13	H39	1.093120
C14	H42	1.090932
C14	C15	1.490279
C14	H41	1.092096
C15	C16	1.432076
C15	C17	1.352369
C16	C18	1.355332
C16	H43	1.078763
C17	H44	1.078886
C18	C19	1.488708
C19	H45	1.094510
C19	C20	1.504354
C19	H46	1.094306
C20	C21	1.393406
C20	C22	1.390712
C21	C23	1.386762
C21	H47	1.084042
C22	H48	1.083819
C22	C24	1.389560
C23	H49	1.082663
C23	C25	1.389595
C24	C25	1.387173
C24	H50	1.082714
C25	H51	1.082585

Solvation input


CPCM Dielectric	-0.02615592Eh
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	-1079.75395692	Eh
Nuclear Repulsion	2042.39574464	Eh
Electronic Energy	-3122.14970156	Eh
One Electron Energy	-5523.95716767	Eh
Two Electron Energy	2401.80746612	Eh
Potential Energy	-2154.60016888	Eh
Kinetic Energy	1074.84621196	Eh
Virial Ratio	2.00456600
Dispersion correction	-0.022302518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.72013	27.36442	-0.35571
y	-11.55678	12.13270	0.57592
z	5.84531	-5.63950	0.20581
μ [Debye]			1.79836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75395692	Eh
Final Single Point Energy	-1079.77625943
CPCM Dielectric	-0.02615592	Eh
Nuclear Repulsion	2042.39574464	Eh
Dispersion correction	-0.022302518	Eh

Report data

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