Bioresmethrin_CONF3_octanol

Title:	Bioresmethrin_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454529
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_CONF3_octanol
O	-1.918252	2.245081	0.817170
O	-1.908805	1.699073	-1.350317
O	2.303350	1.997529	1.018897
C	-3.579599	-0.799960	-0.514251
C	-2.137211	-1.138164	-0.355525
C	-2.688740	0.132132	0.283692
C	-4.102753	-0.409404	-1.875229
C	-4.594464	-1.554674	0.311514
C	-1.655874	-2.253724	0.499940
C	-2.160985	1.417987	-0.201447
C	-0.603617	-2.191519	1.321421
C	-0.186037	-3.370791	2.145224
C	0.228311	-0.957886	1.505122
C	-1.050677	3.370057	0.578683
C	0.353276	2.892152	0.450216
C	1.050069	2.492660	-0.736678
C	1.172950	2.568524	1.478891
C	2.222378	1.950407	-0.333043
C	3.300384	1.231664	-1.059988
C	3.131785	-0.264532	-0.915294
C	3.938085	-1.000136	-0.054213
C	2.115950	-0.921077	-1.607900
C	3.737153	-2.366207	0.110852
C	1.911288	-2.282685	-1.444576
C	2.722853	-3.011340	-0.582162
H	-1.536684	-0.945693	-1.242395
H	-2.822799	0.083912	1.358352
H	-4.503822	-1.293321	-2.376550
H	-4.915828	0.315426	-1.792679
H	-3.339882	0.014237	-2.523634
H	-4.226182	-1.799214	1.308280
H	-5.504150	-0.963127	0.432746
H	-4.873371	-2.489939	-0.178747
H	-2.200147	-3.191959	0.424058
H	0.835427	-3.675486	1.901248
H	-0.839052	-4.231468	2.000099
H	-0.186135	-3.123654	3.210485
H	0.003529	-0.476902	2.462502
H	0.080222	-0.221062	0.718758
H	1.291259	-1.210511	1.530111
H	-1.174739	4.002028	1.456261
H	-1.374335	3.938111	-0.293872
H	0.714026	2.587161	-1.756861
H	1.082686	2.678390	2.549007
H	4.283888	1.538526	-0.695513
H	3.246956	1.516010	-2.112682
H	4.730563	-0.503997	0.494331
H	1.472274	-0.359777	-2.276290
H	4.373825	-2.925171	0.785471
H	1.115052	-2.776330	-1.987858
H	2.564378	-4.074725	-0.453198

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	1.334385
O1	C14	1.440532
O2	C10	1.209341
O3	C18	1.355182
O3	C17	1.347380
C4	C7	1.509465
C4	C6	1.516291
C4	C5	1.489986
C4	C8	1.510441
C5	H26	1.088217
C5	C9	1.485927
C5	C6	1.525265
C6	C10	1.472178
C6	H27	1.084062
C7	H30	1.087140
C7	H29	1.092375
C7	H28	1.092469
C8	H32	1.091858
C8	H33	1.092184
C8	H31	1.090401
C9	C11	1.336393
C9	H34	1.087325
C11	C12	1.497901
C11	C13	1.499233
C12	H37	1.093553
C12	H36	1.090071
C12	H35	1.093504
C13	H38	1.094737
C13	H40	1.092841
C13	H39	1.087754
C14	H41	1.088541
C14	H42	1.090317
C14	C15	1.488617
C15	C17	1.354538
C15	C16	1.433120
C16	C18	1.353243
C16	H43	1.078253
C17	H44	1.079521
C18	C19	1.485644
C19	H46	1.091729
C19	H45	1.092834
C19	C20	1.512602
C20	C21	1.390213
C20	C22	1.393799
C21	C23	1.390601
C21	H47	1.084009
C22	H48	1.084491
C22	C24	1.386556
C23	H49	1.083006
C23	C25	1.387541
C24	H50	1.082974
C24	C25	1.390444
C25	H51	1.082836

Solvation input


CPCM Dielectric	-0.02308858Eh
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	-1079.75001454	Eh
Nuclear Repulsion	2277.38009133	Eh
Electronic Energy	-3357.13010586	Eh
One Electron Energy	-5994.35767026	Eh
Two Electron Energy	2637.22756440	Eh
Potential Energy	-2154.60221626	Eh
Kinetic Energy	1074.85220172	Eh
Virial Ratio	2.00455673
Dispersion correction	-0.031026870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.09983	11.26188	0.16205
y	-16.38890	16.08470	-0.30420
z	2.85423	-2.03813	0.81611
μ [Debye]			2.25179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75001454	Eh
Final Single Point Energy	-1079.7810414
CPCM Dielectric	-0.02308858	Eh
Nuclear Repulsion	2277.38009133	Eh
Dispersion correction	-0.031026870	Eh

Report data

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