Bioresmethrin_CONF340_octanol

Title:	Bioresmethrin_CONF340_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454542
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_CONF340_octanol
O	-1.511790	1.703142	-0.082175
O	-1.232897	0.921247	1.993102
O	2.823390	1.913425	0.540854
C	-1.916889	-1.804313	0.588034
C	-3.088314	-1.312046	1.364960
C	-2.416177	-0.380247	0.373388
C	-0.611931	-2.062124	1.300505
C	-2.149804	-2.745734	-0.568995
C	-4.470941	-1.796202	1.115288
C	-1.665341	0.785200	0.871555
C	-5.579997	-1.090135	1.349969
C	-6.939963	-1.666344	1.099700
C	-5.567702	0.312266	1.874563
C	-0.701214	2.850590	0.220897
C	0.742525	2.526581	0.079682
C	1.488678	2.443441	-1.140362
C	1.611490	2.190458	1.061900
C	2.743762	2.068669	-0.802145
C	3.954624	1.755013	-1.601730
C	4.217284	0.268129	-1.667990
C	5.304039	-0.300173	-1.014293
C	3.351758	-0.562179	-2.377268
C	5.525136	-1.671450	-1.067671
C	3.570639	-1.929607	-2.434516
C	4.659817	-2.489859	-1.777732
H	-2.868069	-1.064648	2.400842
H	-2.933797	-0.217182	-0.565150
H	-0.571183	-3.104890	1.622394
H	0.238116	-1.892088	0.636229
H	-0.475393	-1.445077	2.185237
H	-3.061867	-2.520770	-1.122228
H	-1.318017	-2.697544	-1.274549
H	-2.221054	-3.777451	-0.216992
H	-4.576193	-2.810532	0.740285
H	-7.539027	-1.674169	2.014247
H	-6.892169	-2.687559	0.721475
H	-7.493656	-1.063708	0.374732
H	-4.564766	0.708560	2.025074
H	-6.096010	0.371558	2.829967
H	-6.094312	0.984834	1.192162
H	-0.932568	3.236513	1.213655
H	-1.001932	3.601284	-0.507849
H	1.128837	2.638599	-2.138861
H	1.515007	2.118482	2.133925
H	4.825515	2.269043	-1.187794
H	3.802901	2.152442	-2.606971
H	5.986481	0.332334	-0.458736
H	2.497366	-0.134192	-2.889326
H	6.377427	-2.098245	-0.554556
H	2.890749	-2.560154	-2.993395
H	4.832423	-3.557446	-1.822652

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	1.437193
O1	C10	1.332590
O2	C10	1.209704
O3	C18	1.354285
O3	C17	1.347938
C4	C8	1.509715
C4	C5	1.489355
C4	C6	1.524246
C4	C7	1.508972
C5	H26	1.087550
C5	C9	1.486069
C5	C6	1.517640
C6	C10	1.473157
C6	H27	1.084147
C7	H30	1.087263
C7	H28	1.092078
C7	H29	1.092133
C8	H32	1.091787
C8	H33	1.092439
C8	H31	1.090199
C9	H34	1.086541
C9	C11	1.335519
C11	C12	1.498052
C11	C13	1.497357
C12	H35	1.093314
C12	H36	1.090054
C12	H37	1.093309
C13	H40	1.093315
C13	H38	1.088845
C13	H39	1.093353
C14	C15	1.486373
C14	H42	1.088597
C14	H41	1.089968
C15	C17	1.353821
C15	C16	1.432538
C16	C18	1.352805
C16	H43	1.079154
C17	H44	1.078762
C18	C19	1.484555
C19	H45	1.092713
C19	C20	1.511359
C19	H46	1.091549
C20	C21	1.389721
C20	C22	1.393421
C21	C23	1.390012
C21	H47	1.083714
C22	H48	1.084141
C22	C24	1.386018
C23	C25	1.386635
C23	H49	1.082516
C24	C25	1.389804
C24	H50	1.082675
C25	H51	1.082383

Solvation input


CPCM Dielectric	-0.02426819Eh
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	-1079.75367092	Eh
Nuclear Repulsion	2107.48355292	Eh
Electronic Energy	-3187.23722384	Eh
One Electron Energy	-5654.41210932	Eh
Two Electron Energy	2467.17488548	Eh
Potential Energy	-2154.62873410	Eh
Kinetic Energy	1074.87506318	Eh
Virial Ratio	2.00453877
Dispersion correction	-0.023157766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.11883	22.71198	-0.40685
y	-14.06435	14.13117	0.06682
z	1.45321	-2.58133	-1.12812
μ [Debye]			3.05296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75367092	Eh
Final Single Point Energy	-1079.77682869
CPCM Dielectric	-0.02426819	Eh
Nuclear Repulsion	2107.48355292	Eh
Dispersion correction	-0.023157766	Eh

Report data

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