Bioresmethrin_CONF237_octanol

Title:	Bioresmethrin_CONF237_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454506
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_CONF237_octanol
O	-1.512327	1.630639	0.888673
O	-2.147157	1.879628	-1.238962
O	2.203550	2.586805	-1.229062
C	-1.735976	-1.384990	-0.042424
C	-2.655282	-1.014654	1.088713
C	-2.629107	-0.162665	-0.160775
C	-0.248958	-1.215343	0.160263
C	-2.075667	-2.550594	-0.939068
C	-3.882044	-1.777463	1.396284
C	-2.077479	1.206700	-0.236174
C	-4.297535	-2.167761	2.605698
C	-5.592385	-2.905997	2.769618
C	-3.562030	-1.908097	3.886228
C	-0.791951	2.875680	0.852414
C	0.549037	2.678302	0.244201
C	1.671956	2.017233	0.840940
C	0.936992	2.995845	-1.012577
C	2.644665	1.984966	-0.098623
C	3.988397	1.353406	-0.142519
C	3.952801	0.085124	-0.962932
C	4.278900	0.098206	-2.315005
C	3.529730	-1.109602	-0.385612
C	4.185908	-1.060342	-3.075725
C	3.438578	-2.268854	-1.142205
C	3.765362	-2.247041	-2.492119
H	-2.147127	-0.586164	1.944980
H	-3.463722	-0.292551	-0.842147
H	-0.001179	-0.482890	0.926309
H	0.192083	-2.165510	0.469336
H	0.243136	-0.912481	-0.766923
H	-1.774377	-3.492252	-0.474539
H	-3.138770	-2.618279	-1.166705
H	-1.543862	-2.466996	-1.889047
H	-4.512385	-2.025112	0.546779
H	-5.432703	-3.890196	3.218348
H	-6.109498	-3.049707	1.820724
H	-6.268292	-2.369006	3.441215
H	-4.093183	-1.170403	4.494336
H	-2.544654	-1.548723	3.743004
H	-3.507004	-2.818881	4.487120
H	-0.709768	3.173655	1.896555
H	-1.365695	3.640681	0.328586
H	1.735870	1.611414	1.838809
H	0.442769	3.500393	-1.828199
H	4.292410	1.131852	0.881323
H	4.725176	2.049194	-0.551493
H	4.610305	1.019733	-2.779179
H	3.265543	-1.132975	0.665693
H	4.442260	-1.034852	-4.127257
H	3.111494	-3.190215	-0.676958
H	3.693781	-3.150201	-3.084470

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	1.438883
O1	C10	1.328308
O2	C10	1.209657
O3	C17	1.348462
O3	C18	1.354505
C4	C6	1.518476
C4	C5	1.503909
C4	C8	1.509302
C4	C7	1.510326
C5	C9	1.476964
C5	H26	1.083983
C5	C6	1.512544
C6	C10	1.478222
C6	H27	1.085228
C7	H29	1.092182
C7	H28	1.088443
C7	H30	1.092500
C8	H33	1.091909
C8	H31	1.092375
C8	H32	1.089306
C9	C11	1.337029
C9	H34	1.086425
C11	C13	1.499383
C11	C12	1.499499
C12	H35	1.093391
C12	H37	1.093733
C12	H36	1.090164
C13	H40	1.092532
C13	H39	1.088447
C13	H38	1.093669
C14	H41	1.088932
C14	H42	1.090323
C14	C15	1.485641
C15	C16	1.433198
C15	C17	1.353083
C16	H43	1.079128
C16	C18	1.352768
C17	H44	1.078918
C18	C19	1.485399
C19	C20	1.510922
C19	H45	1.090762
C19	H46	1.092806
C20	C21	1.390904
C20	C22	1.392716
C21	H47	1.083743
C21	C23	1.389092
C22	H48	1.084243
C22	C24	1.387302
C23	C25	1.387699
C23	H49	1.082629
C24	H50	1.082749
C24	C25	1.389076
C25	H51	1.082452

Solvation input


CPCM Dielectric	-0.02700503Eh
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	-1079.75262424	Eh
Nuclear Repulsion	2153.34882998	Eh
Electronic Energy	-3233.10145422	Eh
One Electron Energy	-5745.81864830	Eh
Two Electron Energy	2512.71719408	Eh
Potential Energy	-2154.61704634	Eh
Kinetic Energy	1074.86442209	Eh
Virial Ratio	2.00454774
Dispersion correction	-0.025413028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.00590	15.49011	0.48421
y	-20.60792	19.88536	-0.72257
z	11.90528	-10.50330	1.40198
μ [Debye]			4.19366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75262424	Eh
Final Single Point Energy	-1079.77803727
CPCM Dielectric	-0.02700503	Eh
Nuclear Repulsion	2153.34882998	Eh
Dispersion correction	-0.025413028	Eh

Report data

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