Bioresmethrin_CONF77_octanol

Title:	Bioresmethrin_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454638
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_CONF77_octanol
O	-1.559371	1.990793	0.505217
O	-0.734268	0.695474	2.132508
O	2.168609	3.108923	-1.383129
C	-1.410221	-1.462289	-0.093213
C	-2.294256	-1.604840	1.099800
C	-2.150460	-0.245646	0.452080
C	0.083695	-1.593821	0.080550
C	-1.889707	-1.956967	-1.435678
C	-3.592279	-2.326089	1.056499
C	-1.409988	0.828330	1.138282
C	-4.606009	-2.112398	1.898974
C	-5.869465	-2.913389	1.825641
C	-4.569661	-1.075680	2.978483
C	-0.701922	3.085987	0.874406
C	0.609698	2.947166	0.186830
C	1.703782	2.085469	0.522206
C	0.958980	3.542176	-0.978505
C	2.617528	2.217657	-0.467986
C	3.899177	1.513291	-0.748657
C	3.652722	0.105966	-1.242466
C	3.044386	-0.114443	-2.477169
C	3.988127	-0.991560	-0.456974
C	2.778236	-1.403443	-2.914040
C	3.723622	-2.284591	-0.892946
C	3.116096	-2.494316	-2.121886
H	-1.757318	-1.689508	2.041303
H	-2.974824	0.094653	-0.164981
H	0.620490	-0.986832	-0.651864
H	0.429879	-1.311206	1.072732
H	0.377244	-2.633723	-0.077853
H	-1.684094	-3.023508	-1.550286
H	-2.958883	-1.806658	-1.584397
H	-1.369087	-1.435132	-2.241008
H	-3.701470	-3.102255	0.304119
H	-6.054421	-3.442681	2.764220
H	-5.843623	-3.651427	1.023713
H	-6.735942	-2.267218	1.661822
H	-4.668414	-1.539289	3.963408
H	-5.411828	-0.386162	2.880230
H	-3.655504	-0.484369	2.981022
H	-0.597825	3.150490	1.957733
H	-1.222317	3.979333	0.532735
H	1.795068	1.441695	1.381990
H	0.464072	4.267287	-1.606395
H	4.500375	1.480918	0.161794
H	4.475517	2.078918	-1.484879
H	2.775202	0.728434	-3.103481
H	4.460750	-0.836328	0.505951
H	2.305788	-1.557682	-3.876003
H	3.992194	-3.127538	-0.268727
H	2.907385	-3.500487	-2.462425

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	1.439086
O1	C10	1.332069
O2	C10	1.209435
O3	C17	1.347082
O3	C18	1.354020
C4	C6	1.524965
C4	C5	1.491683
C4	C8	1.508915
C4	C7	1.509728
C5	H26	1.087152
C5	C9	1.485577
C5	C6	1.512490
C6	H27	1.084502
C6	C10	1.473973
C7	H29	1.088182
C7	H30	1.092089
C7	H28	1.092252
C8	H32	1.089884
C8	H31	1.092209
C8	H33	1.091748
C9	H34	1.086477
C9	C11	1.335319
C11	C12	1.497760
C11	C13	1.497146
C12	H37	1.093232
C12	H35	1.093293
C12	H36	1.090163
C13	H38	1.093052
C13	H40	1.088732
C13	H39	1.092856
C14	H41	1.090227
C14	H42	1.088860
C14	C15	1.487407
C15	C16	1.432487
C15	C17	1.354268
C16	H43	1.077964
C16	C18	1.353841
C17	H44	1.079336
C18	C19	1.489138
C19	H45	1.091516
C19	H46	1.092760
C19	C20	1.511672
C20	C21	1.393967
C20	C22	1.390704
C21	H47	1.084052
C21	C23	1.386800
C22	H48	1.083833
C22	C24	1.389951
C23	H49	1.082760
C23	C25	1.389842
C24	C25	1.386855
C24	H50	1.082746
C25	H51	1.082547

Solvation input


CPCM Dielectric	-0.02348908Eh
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	-1079.75102239	Eh
Nuclear Repulsion	2178.41335905	Eh
Electronic Energy	-3258.16438144	Eh
One Electron Energy	-5796.34704650	Eh
Two Electron Energy	2538.18266506	Eh
Potential Energy	-2154.61653702	Eh
Kinetic Energy	1074.86551463	Eh
Virial Ratio	2.00454523
Dispersion correction	-0.026626855	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.21872	17.89181	-0.32691
y	-18.11297	18.12808	0.01511
z	3.65770	-4.31792	-0.66022
μ [Debye]			1.87300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75102239	Eh
Final Single Point Energy	-1079.77764925
CPCM Dielectric	-0.02348908	Eh
Nuclear Repulsion	2178.41335905	Eh
Dispersion correction	-0.026626855	Eh

Report data

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