Bioresmethrin_CONF161_octanol

Title:	Bioresmethrin_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454470
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_CONF161_octanol
O	-1.586451	2.344077	0.805732
O	-1.884202	1.535733	-1.257077
O	2.704673	2.722705	0.514653
C	-3.776278	-0.491686	0.224947
C	-2.443231	-1.125776	-0.024017
C	-2.505146	0.227127	0.648518
C	-4.584598	-0.010818	-0.954209
C	-4.626411	-1.019235	1.354483
C	-1.953632	-2.298930	0.744997
C	-1.975829	1.409047	-0.057961
C	-2.115159	-3.571238	0.371365
C	-1.570386	-4.701822	1.189640
C	-2.842099	-3.976023	-0.874072
C	-0.861593	3.483249	0.305566
C	0.564344	3.123676	0.084624
C	1.150266	2.451482	-1.037605
C	1.563954	3.259879	0.988454
C	2.444451	2.221739	-0.717234
C	3.517598	1.441509	-1.381411
C	3.662616	0.067176	-0.762507
C	4.876722	-0.356001	-0.234619
C	2.570364	-0.797596	-0.707181
C	5.000701	-1.616687	0.338505
C	2.690086	-2.054720	-0.135405
C	3.908219	-2.469283	0.390420
H	-2.125852	-1.087261	-1.062832
H	-2.326572	0.231781	1.718499
H	-5.198185	0.852776	-0.687394
H	-3.972802	0.263689	-1.810800
H	-5.262280	-0.803713	-1.278879
H	-4.035928	-1.311245	2.223169
H	-5.345221	-0.264669	1.680757
H	-5.191819	-1.896429	1.030618
H	-1.422282	-2.095680	1.670667
H	-2.370774	-5.372276	1.514106
H	-1.043613	-4.352175	2.077687
H	-0.875758	-5.311853	0.605633
H	-3.270784	-3.134329	-1.415961
H	-3.655638	-4.667024	-0.637567
H	-2.176670	-4.509881	-1.558234
H	-0.952604	4.234464	1.089344
H	-1.333412	3.877772	-0.595197
H	0.666461	2.163088	-1.956729
H	1.605003	3.707893	1.969795
H	4.470896	1.973107	-1.334513
H	3.261715	1.348028	-2.439148
H	5.734681	0.305439	-0.267468
H	1.613399	-0.484154	-1.109162
H	5.953257	-1.929243	0.747401
H	1.829635	-2.711526	-0.098764
H	4.002117	-3.449895	0.839287

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	1.331113
O1	C14	1.439895
O2	C10	1.209266
O3	C17	1.346953
O3	C18	1.355075
C4	C6	1.520487
C4	C8	1.508935
C4	C7	1.508318
C4	C5	1.497020
C5	H26	1.086899
C5	C9	1.485725
C5	C6	1.512112
C6	H27	1.084790
C6	C10	1.475203
C7	H29	1.087840
C7	H28	1.092462
C7	H30	1.092404
C8	H32	1.092022
C8	H31	1.090209
C8	H33	1.092723
C9	H34	1.086512
C9	C11	1.335837
C11	C13	1.497800
C11	C12	1.498190
C12	H35	1.093347
C12	H36	1.090124
C12	H37	1.093485
C13	H38	1.088974
C13	H39	1.093281
C13	H40	1.093562
C14	H42	1.090704
C14	C15	1.487079
C14	H41	1.089456
C15	C17	1.354504
C15	C16	1.433369
C16	C18	1.352898
C16	H43	1.077974
C17	H44	1.079552
C18	C19	1.483757
C19	H46	1.092256
C19	H45	1.092508
C19	C20	1.514220
C20	C21	1.389891
C20	C22	1.394240
C21	H47	1.083825
C21	C23	1.390385
C22	C24	1.386226
C22	H48	1.084259
C23	C25	1.386770
C23	H49	1.082705
C24	H50	1.083103
C24	C25	1.390037
C25	H51	1.082543

Solvation input


CPCM Dielectric	-0.02374108Eh
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	-1079.75210096	Eh
Nuclear Repulsion	2144.31691242	Eh
Electronic Energy	-3224.06901339	Eh
One Electron Energy	-5728.01046260	Eh
Two Electron Energy	2503.94144921	Eh
Potential Energy	-2154.61150461	Eh
Kinetic Energy	1074.85940364	Eh
Virial Ratio	2.00455194
Dispersion correction	-0.024142684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.00304	19.77807	-0.22497
y	-22.76381	22.33887	-0.42494
z	0.93126	-0.34633	0.58493
μ [Debye]			1.92462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75210096	Eh
Final Single Point Energy	-1079.77624365
CPCM Dielectric	-0.02374108	Eh
Nuclear Repulsion	2144.31691242	Eh
Dispersion correction	-0.024142684	Eh

Report data

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