Bioresmethrin_CONF30_octanol

Title:	Bioresmethrin_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454530
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_CONF30_octanol
O	-1.821961	2.210662	-0.170190
O	-1.287431	1.448778	1.864005
O	2.502945	2.573586	0.275339
C	-1.287785	-1.204450	0.105788
C	-2.375617	-1.229723	1.143792
C	-2.242972	-0.028374	0.240904
C	0.142953	-1.084896	0.575545
C	-1.422232	-2.027133	-1.151862
C	-3.572357	-2.087621	1.026058
C	-1.743921	1.258884	0.762003
C	-4.082952	-2.873521	1.979840
C	-5.332773	-3.664897	1.734273
C	-3.504364	-3.034120	3.353752
C	-1.051045	3.406506	0.037756
C	0.390107	3.093254	-0.147393
C	1.016454	2.657723	-1.360290
C	1.345141	3.013413	0.807540
C	2.295598	2.349674	-1.044062
C	3.405966	1.733015	-1.817389
C	3.406955	0.231672	-1.642033
C	4.021026	-0.358296	-0.540612
C	2.735776	-0.582175	-2.550451
C	3.966972	-1.733037	-0.353192
C	2.682084	-1.957081	-2.366755
C	3.297656	-2.537240	-1.265881
H	-2.016597	-1.063664	2.153999
H	-2.962590	0.061073	-0.566503
H	0.241195	-0.572095	1.530480
H	0.570645	-2.081822	0.699761
H	0.756287	-0.554102	-0.156819
H	-2.441720	-2.060118	-1.534464
H	-0.789184	-1.617029	-1.941942
H	-1.100450	-3.055711	-0.975001
H	-4.089530	-2.055254	0.071117
H	-5.737477	-3.499679	0.735661
H	-6.110211	-3.405027	2.458271
H	-5.150260	-4.736603	1.851371
H	-4.139603	-2.551465	4.102491
H	-2.500840	-2.625281	3.459707
H	-3.457582	-4.091154	3.627827
H	-1.250229	3.843012	1.017534
H	-1.412413	4.100570	-0.719801
H	0.561415	2.571960	-2.335125
H	1.344452	3.232613	1.863983
H	4.364154	2.154697	-1.504340
H	3.275517	1.985557	-2.870441
H	4.548419	0.259366	0.177072
H	2.250920	-0.136572	-3.411582
H	4.450662	-2.177038	0.507758
H	2.160294	-2.575531	-3.086301
H	3.256945	-3.609204	-1.120541

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	1.437914
O1	C10	1.334524
O2	C10	1.207829
O3	C18	1.354233
O3	C17	1.348034
C4	C6	1.521116
C4	C8	1.508830
C4	C5	1.503818
C4	C7	1.510621
C5	C6	1.508655
C5	H26	1.084891
C5	C9	1.477172
C6	C10	1.475679
C6	H27	1.085245
C7	H29	1.091884
C7	H28	1.088355
C7	H30	1.092830
C8	H32	1.092319
C8	H31	1.089416
C8	H33	1.092152
C9	H34	1.086475
C9	C11	1.337178
C11	C13	1.499397
C11	C12	1.499544
C12	H35	1.090096
C12	H37	1.093424
C12	H36	1.093671
C13	H39	1.088777
C13	H40	1.092990
C13	H38	1.094118
C14	H42	1.089130
C14	H41	1.090952
C14	C15	1.486380
C15	C17	1.352909
C15	C16	1.432870
C16	C18	1.353183
C16	H43	1.079222
C17	H44	1.078944
C18	C19	1.487017
C19	H45	1.092675
C19	C20	1.511549
C19	H46	1.090740
C20	C21	1.392219
C20	C22	1.392139
C21	C23	1.388510
C21	H47	1.083845
C22	H48	1.084064
C22	C24	1.388162
C23	H49	1.082741
C23	C25	1.388426
C24	H50	1.082817
C24	C25	1.388322
C25	H51	1.082538

Solvation input


CPCM Dielectric	-0.02562554Eh
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	-1079.75288329	Eh
Nuclear Repulsion	2188.24368506	Eh
Electronic Energy	-3267.99656836	Eh
One Electron Energy	-5816.03808968	Eh
Two Electron Energy	2548.04152132	Eh
Potential Energy	-2154.60904645	Eh
Kinetic Energy	1074.85616315	Eh
Virial Ratio	2.00455570
Dispersion correction	-0.026888340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.42938	14.36873	-0.06064
y	-22.32687	22.01005	-0.31682
z	3.38993	-4.49459	-1.10466
μ [Debye]			2.92509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75288329	Eh
Final Single Point Energy	-1079.77977163
CPCM Dielectric	-0.02562554	Eh
Nuclear Repulsion	2188.24368506	Eh
Dispersion correction	-0.026888340	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License