Bioresmethrin_CONF6_octanol

Title:	Bioresmethrin_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454611
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_CONF6_octanol
O	-1.911325	2.249562	0.799427
O	-1.939467	1.701541	-1.368133
O	2.307485	2.019481	1.025867
C	-3.607483	-0.791161	-0.482417
C	-2.160591	-1.134927	-0.379119
C	-2.682323	0.133998	0.283561
C	-4.181702	-0.395814	-1.820622
C	-4.591821	-1.546157	0.379628
C	-1.657271	-2.257783	0.453192
C	-2.166158	1.420204	-0.214000
C	-0.615871	-2.195347	1.287728
C	-0.187591	-3.387686	2.087086
C	0.194889	-0.953879	1.510775
C	-1.048369	3.375701	0.551044
C	0.356764	2.898229	0.435766
C	1.057281	2.478533	-0.741524
C	1.173616	2.594159	1.472730
C	2.230248	1.947154	-0.324715
C	3.314883	1.222983	-1.036292
C	3.137029	-0.273056	-0.902777
C	3.942537	-1.021580	-0.052569
C	2.118772	-0.917994	-1.602558
C	3.740472	-2.389530	0.092240
C	1.913400	-2.281412	-1.459869
C	2.725719	-3.023373	-0.609896
H	-1.592683	-0.944107	-1.288202
H	-2.779058	0.083824	1.362055
H	-5.004877	0.311841	-1.702152
H	-3.448945	0.050050	-2.488462
H	-4.582685	-1.280691	-2.319522
H	-5.493847	-0.952487	0.541116
H	-4.893820	-2.477502	-0.104144
H	-4.184673	-1.798400	1.359096
H	-2.179158	-3.205737	0.347750
H	0.840451	-3.671490	1.845648
H	-0.826469	-4.254039	1.915361
H	-0.201312	-3.165752	3.157791
H	1.259041	-1.195193	1.560218
H	-0.059655	-0.488904	2.467903
H	0.059830	-0.207909	0.730932
H	-1.178052	4.017711	1.420540
H	-1.369632	3.931738	-0.329944
H	0.723095	2.553917	-1.763902
H	1.080264	2.724220	2.540282
H	4.293475	1.522500	-0.653931
H	3.282036	1.511194	-2.088390
H	4.736425	-0.534880	0.501946
H	1.476780	-0.346708	-2.263951
H	4.377734	-2.959156	0.756966
H	1.118076	-2.766389	-2.011796
H	2.568530	-4.088761	-0.499146

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	1.334095
O1	C14	1.440339
O2	C10	1.209364
O3	C18	1.354721
O3	C17	1.347442
C4	C7	1.508913
C4	C6	1.516101
C4	C8	1.510649
C4	C5	1.490752
C5	H26	1.088744
C5	C9	1.485557
C5	C6	1.523653
C6	C10	1.472521
C6	H27	1.083985
C7	H29	1.087078
C7	H28	1.091983
C7	H30	1.092106
C8	H31	1.091867
C8	H32	1.092082
C8	H33	1.090300
C9	H34	1.087245
C9	C11	1.335987
C11	C12	1.498022
C11	C13	1.499441
C12	H37	1.093550
C12	H36	1.090056
C12	H35	1.093484
C13	H39	1.094115
C13	H38	1.092290
C13	H40	1.087597
C14	H41	1.088585
C14	H42	1.090196
C14	C15	1.488512
C15	C17	1.354622
C15	C16	1.432788
C16	C18	1.353494
C16	H43	1.078248
C17	H44	1.079490
C18	C19	1.485664
C19	H46	1.091355
C19	H45	1.092498
C19	C20	1.512478
C20	C21	1.389959
C20	C22	1.393731
C21	C23	1.390355
C21	H47	1.083800
C22	H48	1.084418
C22	C24	1.386162
C23	H49	1.082791
C23	C25	1.387255
C24	H50	1.082759
C24	C25	1.390260
C25	H51	1.082601

Solvation input


CPCM Dielectric	-0.02315223Eh
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	-1079.75008134	Eh
Nuclear Repulsion	2275.00566169	Eh
Electronic Energy	-3354.75574302	Eh
One Electron Energy	-5989.59103648	Eh
Two Electron Energy	2634.83529346	Eh
Potential Energy	-2154.61332373	Eh
Kinetic Energy	1074.86324240	Eh
Virial Ratio	2.00454648
Dispersion correction	-0.030931483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.21399	11.39741	0.18343
y	-16.43076	16.12707	-0.30369
z	2.99991	-2.17548	0.82443
μ [Debye]			2.28133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75008134	Eh
Final Single Point Energy	-1079.78101282
CPCM Dielectric	-0.02315223	Eh
Nuclear Repulsion	2275.00566169	Eh
Dispersion correction	-0.030931483	Eh

Report data

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