Bioresmethrin_CONF130_octanol

Title:	Bioresmethrin_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454460
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_CONF130_octanol
O	-1.525784	1.775437	-0.575026
O	-1.422130	1.305150	1.606281
O	2.681726	2.422671	0.588341
C	-1.874508	-1.615835	0.535598
C	-3.133660	-1.077208	1.146475
C	-2.408742	-0.262718	0.093600
C	-0.636734	-1.709319	1.394635
C	-1.960408	-2.725644	-0.483845
C	-4.468124	-1.627265	0.835293
C	-1.741454	0.994441	0.482561
C	-5.411009	-1.980373	1.715176
C	-6.730379	-2.517437	1.246828
C	-5.274380	-1.884518	3.203820
C	-0.806161	3.000798	-0.357891
C	0.655188	2.750864	-0.247745
C	1.562292	2.462664	-1.317671
C	1.397914	2.706938	0.883469
C	2.778396	2.272819	-0.754362
C	4.103644	1.893569	-1.314753
C	4.273749	0.395075	-1.415887
C	4.249615	-0.234341	-2.656298
C	4.431345	-0.384424	-0.271368
C	4.380795	-1.613643	-2.755838
C	4.559478	-1.762349	-0.367773
C	4.533856	-2.382179	-1.611187
H	-3.004339	-0.700762	2.155437
H	-2.850045	-0.250987	-0.897282
H	-0.623398	-0.992823	2.212767
H	-0.573527	-2.706263	1.835759
H	0.267087	-1.558440	0.799982
H	-2.806214	-2.620785	-1.161854
H	-1.054974	-2.756131	-1.093024
H	-2.053697	-3.692690	0.014938
H	-4.697717	-1.749399	-0.219456
H	-6.903308	-3.526182	1.631910
H	-6.798166	-2.557442	0.159514
H	-7.557579	-1.902830	1.612541
H	-6.020403	-1.200158	3.616810
H	-4.295401	-1.547064	3.538056
H	-5.462128	-2.856071	3.667988
H	-1.190637	3.522974	0.518827
H	-1.030446	3.608297	-1.233317
H	1.331062	2.406924	-2.370348
H	1.160894	2.863949	1.924155
H	4.898891	2.322983	-0.700005
H	4.200414	2.338875	-2.305960
H	4.129083	0.359519	-3.554959
H	4.457303	0.087125	0.704228
H	4.363038	-2.086223	-3.729867
H	4.682355	-2.354383	0.530372
H	4.635891	-3.457290	-1.686158

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	1.437538
O1	C10	1.332276
O2	C10	1.208824
O3	C18	1.354493
O3	C17	1.347621
C4	C5	1.499584
C4	C6	1.520426
C4	C8	1.509410
C4	C7	1.509559
C5	C9	1.476547
C5	H26	1.084638
C5	C6	1.515733
C6	H27	1.084773
C6	C10	1.475470
C7	H29	1.092009
C7	H28	1.087605
C7	H30	1.092369
C8	H33	1.092092
C8	H32	1.091714
C8	H31	1.089073
C9	H34	1.086336
C9	C11	1.337128
C11	C12	1.499508
C11	C13	1.497971
C12	H37	1.093502
C12	H35	1.093508
C12	H36	1.090159
C13	H40	1.092985
C13	H38	1.093371
C13	H39	1.088112
C14	C15	1.486654
C14	H42	1.088912
C14	H41	1.090470
C15	C17	1.353963
C15	C16	1.432005
C16	C18	1.353613
C16	H43	1.079214
C17	H44	1.078823
C18	C19	1.488002
C19	H46	1.090941
C19	C20	1.511505
C19	H45	1.093037
C20	C22	1.393693
C20	C21	1.391174
C21	C23	1.389097
C21	H47	1.083877
C22	H48	1.083891
C22	C24	1.387224
C23	C25	1.387192
C23	H49	1.082765
C24	C25	1.389577
C24	H50	1.082713
C25	H51	1.082541

Solvation input


CPCM Dielectric	-0.02487853Eh
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	-1079.75438680	Eh
Nuclear Repulsion	2094.26313572	Eh
Electronic Energy	-3174.01752252	Eh
One Electron Energy	-5628.01201590	Eh
Two Electron Energy	2453.99449338	Eh
Potential Energy	-2154.61407506	Eh
Kinetic Energy	1074.85968826	Eh
Virial Ratio	2.00455380
Dispersion correction	-0.022431941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.57532	21.41700	-0.15832
y	-19.85732	19.54998	-0.30734
z	5.06970	-6.02988	-0.96017
μ [Debye]			2.59395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7543868	Eh
Final Single Point Energy	-1079.77681874
CPCM Dielectric	-0.02487853	Eh
Nuclear Repulsion	2094.26313572	Eh
Dispersion correction	-0.022431941	Eh

Report data

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