Bioresmethrin_CONF64_octanol

Title:	Bioresmethrin_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454615
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_CONF64_octanol
O	-1.693257	2.373329	0.872927
O	-2.013039	1.557004	-1.182151
O	2.166610	2.456268	-1.240738
C	-3.781990	-0.572505	0.297469
C	-2.408975	-1.125413	0.072567
C	-2.575667	0.236985	0.734448
C	-4.595316	-0.157112	-0.904048
C	-4.634219	-1.128266	1.413787
C	-1.834535	-2.238871	0.851155
C	-2.085799	1.428526	0.017457
C	-1.090866	-3.229242	0.346841
C	-0.526708	-4.299996	1.230174
C	-0.743371	-3.345064	-1.112418
C	-0.965430	3.493099	0.340757
C	0.405073	3.065939	-0.041427
C	1.404336	2.530854	0.834434
C	0.928332	2.988705	-1.286087
C	2.447326	2.168734	0.052047
C	3.703765	1.423725	0.327780
C	3.516359	-0.041471	0.007382
C	3.034114	-0.914543	0.978646
C	3.747536	-0.527867	-1.275923
C	2.786733	-2.245824	0.675973
C	3.498560	-1.859239	-1.582719
C	3.015666	-2.722643	-0.608420
H	-2.076511	-1.063955	-0.958410
H	-2.412384	0.262104	1.806224
H	-5.263869	0.670331	-0.656526
H	-3.987204	0.145003	-1.753168
H	-5.217605	-0.993440	-1.229465
H	-4.065645	-1.350559	2.316132
H	-5.414400	-0.415452	1.688014
H	-5.126138	-2.050148	1.096468
H	-2.020143	-2.232689	1.921063
H	-0.728732	-4.117279	2.285757
H	0.556178	-4.383780	1.103255
H	-0.939998	-5.279202	0.972205
H	-1.574436	-3.084794	-1.768189
H	-0.438443	-4.361926	-1.362759
H	0.092625	-2.691754	-1.375658
H	-0.946408	4.215970	1.155530
H	-1.495715	3.946451	-0.498029
H	1.339035	2.412705	1.905135
H	0.552671	3.267092	-2.258556
H	3.954576	1.548773	1.381819
H	4.531353	1.839673	-0.251877
H	2.845103	-0.548510	1.981381
H	4.123781	0.137607	-2.044108
H	2.413524	-2.910853	1.444586
H	3.681663	-2.222284	-2.586233
H	2.819493	-3.760045	-0.848047

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	1.437645
O1	C10	1.333631
O2	C10	1.208660
O3	C17	1.348658
O3	C18	1.353798
C4	C7	1.509203
C4	C6	1.517050
C4	C5	1.497150
C4	C8	1.510407
C5	C9	1.475117
C5	H26	1.084999
C5	C6	1.523811
C6	H27	1.084434
C6	C10	1.474387
C7	H29	1.087234
C7	H28	1.092196
C7	H30	1.092055
C8	H31	1.089457
C8	H33	1.092036
C8	H32	1.091781
C9	H34	1.085906
C9	C11	1.337240
C11	C13	1.504528
C11	C12	1.498354
C12	H35	1.090163
C12	H36	1.093513
C12	H37	1.093710
C13	H38	1.090158
C13	H40	1.093160
C13	H39	1.090715
C14	H41	1.089385
C14	H42	1.091005
C14	C15	1.485533
C15	C17	1.352384
C15	C16	1.432472
C16	C18	1.353177
C16	H43	1.079177
C17	H44	1.079035
C18	C19	1.486508
C19	C20	1.511481
C19	H45	1.090661
C19	H46	1.092665
C20	C22	1.391724
C20	C21	1.392181
C21	C23	1.387486
C21	H47	1.084058
C22	H48	1.083755
C22	C24	1.388764
C23	H49	1.082735
C23	C25	1.389040
C24	C25	1.388493
C24	H50	1.082760
C25	H51	1.082639

Solvation input


CPCM Dielectric	-0.02631435Eh
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	-1079.75177096	Eh
Nuclear Repulsion	2196.07587310	Eh
Electronic Energy	-3275.82764406	Eh
One Electron Energy	-5831.86786348	Eh
Two Electron Energy	2556.04021942	Eh
Potential Energy	-2154.61965291	Eh
Kinetic Energy	1074.86788195	Eh
Virial Ratio	2.00454371
Dispersion correction	-0.025600874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.86407	13.99067	0.12660
y	-21.07283	20.77907	-0.29376
z	3.57949	-2.54748	1.03201
μ [Debye]			2.74628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75177096	Eh
Final Single Point Energy	-1079.77737184
CPCM Dielectric	-0.02631435	Eh
Nuclear Repulsion	2196.0758731	Eh
Dispersion correction	-0.025600874	Eh

Report data

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