Bioresmethrin_CONF29_octanol

Title:	Bioresmethrin_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454524
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_CONF29_octanol
O	-2.065102	2.006757	-0.408057
O	-2.228042	2.107985	1.816225
O	2.082962	2.027013	0.788643
C	-3.865925	-0.471292	-0.311916
C	-2.434714	-0.876428	-0.267273
C	-2.959400	0.144992	0.739701
C	-4.374128	0.338397	-1.480404
C	-4.906710	-1.417819	0.240080
C	-1.948768	-2.192357	0.213293
C	-2.405762	1.508996	0.778950
C	-0.737340	-2.354447	0.754014
C	-0.245952	-3.692494	1.208079
C	0.197745	-1.191091	0.945656
C	-1.185043	3.143779	-0.427121
C	0.215817	2.693353	-0.205594
C	1.126553	2.202545	-1.196343
C	0.857994	2.556203	0.979624
C	2.244269	1.814997	-0.538300
C	3.513922	1.183051	-0.982380
C	3.515736	-0.306590	-0.731473
C	4.085855	-0.839690	0.419556
C	2.905689	-1.168227	-1.639858
C	4.052793	-2.208453	0.656466
C	2.870020	-2.534861	-1.406158
C	3.446125	-3.060118	-0.256118
H	-1.817798	-0.428021	-1.042661
H	-3.120646	-0.235543	1.742221
H	-3.594432	0.902541	-1.985830
H	-4.820357	-0.329587	-2.220085
H	-5.149401	1.039817	-1.165398
H	-5.805849	-0.871466	0.531867
H	-5.198670	-2.150791	-0.514799
H	-4.557094	-1.964033	1.116371
H	-2.601474	-3.052691	0.096452
H	0.670910	-3.971967	0.682150
H	-0.981914	-4.480362	1.046567
H	0.005262	-3.676104	2.272288
H	1.152046	-1.505280	1.368155
H	-0.227101	-0.443651	1.620953
H	0.408105	-0.680380	0.003548
H	-1.496582	3.891343	0.301974
H	-1.304189	3.573044	-1.420322
H	0.961944	2.151605	-2.261731
H	0.583189	2.793290	1.995429
H	4.361665	1.650232	-0.474753
H	3.634635	1.381427	-2.048412
H	4.564781	-0.182529	1.136198
H	2.452958	-0.764660	-2.538632
H	4.503357	-2.609605	1.555546
H	2.395203	-3.191259	-2.124609
H	3.424078	-4.127220	-0.075023

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	1.331466
O1	C14	1.437945
O2	C10	1.210914
O3	C17	1.347985
O3	C18	1.353421
C4	C8	1.511240
C4	C5	1.488117
C4	C6	1.519043
C4	C7	1.509712
C5	H26	1.087603
C5	C9	1.482820
C5	C6	1.527282
C6	C10	1.472604
C6	H27	1.084368
C7	H28	1.087033
C7	H30	1.091910
C7	H29	1.091994
C8	H31	1.091830
C8	H32	1.091939
C8	H33	1.090168
C9	H34	1.086210
C9	C11	1.336492
C11	C12	1.495997
C11	C13	1.504828
C12	H37	1.093580
C12	H36	1.090166
C12	H35	1.093317
C13	H40	1.092083
C13	H38	1.089913
C13	H39	1.093246
C14	H42	1.088537
C14	H41	1.089719
C14	C15	1.488075
C15	C17	1.354970
C15	C16	1.432451
C16	H43	1.079232
C16	C18	1.353700
C17	H44	1.078697
C18	C19	1.486130
C19	H45	1.092983
C19	H46	1.091031
C19	C20	1.510625
C20	C21	1.390719
C20	C22	1.392745
C21	C23	1.389508
C21	H47	1.083885
C22	C24	1.386931
C22	H48	1.084263
C23	H49	1.082717
C23	C25	1.387872
C24	H50	1.082812
C24	C25	1.389383
C25	H51	1.082584

Solvation input


CPCM Dielectric	-0.02412279Eh
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	-1079.74856894	Eh
Nuclear Repulsion	2241.67576961	Eh
Electronic Energy	-3321.42433855	Eh
One Electron Energy	-5922.53250231	Eh
Two Electron Energy	2601.10816376	Eh
Potential Energy	-2154.61337444	Eh
Kinetic Energy	1074.86480550	Eh
Virial Ratio	2.00454361
Dispersion correction	-0.029738866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.92308	11.28928	0.36620
y	-16.12528	15.56607	-0.55920
z	-2.40976	1.04294	-1.36682
μ [Debye]			3.86738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74856894	Eh
Final Single Point Energy	-1079.77830781
CPCM Dielectric	-0.02412279	Eh
Nuclear Repulsion	2241.67576961	Eh
Dispersion correction	-0.029738866	Eh

Report data

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