Bioresmethrin_CONF204_octanol

Title:	Bioresmethrin_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454492
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_CONF204_octanol
O	-1.365261	1.473346	1.096877
O	-2.650779	1.809516	-0.700184
O	1.368516	0.610827	-2.193372
C	-4.785986	0.130533	0.868060
C	-4.001018	-0.769799	-0.019349
C	-3.267513	0.168916	0.928744
C	-5.567788	1.267149	0.258047
C	-5.451363	-0.453752	2.091203
C	-3.910208	-2.237776	0.186874
C	-2.438214	1.233787	0.342493
C	-2.812940	-2.964095	-0.041815
C	-2.793801	-4.444402	0.184856
C	-1.519588	-2.369041	-0.512858
C	-0.343905	2.326473	0.555308
C	0.542956	1.572727	-0.373948
C	1.754553	0.887280	-0.035122
C	0.364192	1.363537	-1.700944
C	2.216507	0.325616	-1.177775
C	3.410118	-0.507152	-1.496556
C	4.563067	-0.200188	-0.577665
C	4.969814	-1.103121	0.397440
C	5.232461	1.017675	-0.685140
C	6.024160	-0.797617	1.251117
C	6.284052	1.325300	0.163294
C	6.683486	0.416665	1.136627
H	-3.958401	-0.445626	-1.057132
H	-2.836780	-0.298259	1.806942
H	-5.640911	2.110068	0.948172
H	-5.141040	1.632028	-0.673015
H	-6.584952	0.933376	0.041207
H	-4.867053	-1.254649	2.544936
H	-5.600229	0.315596	2.851408
H	-6.432969	-0.860850	1.838954
H	-4.808086	-2.744886	0.529766
H	-3.739899	-4.813352	0.581246
H	-2.002760	-4.723515	0.886346
H	-2.584078	-4.981984	-0.743764
H	-1.062220	-2.996384	-1.281285
H	-0.797980	-2.310507	0.307299
H	-1.628453	-1.367431	-0.926214
H	0.219406	2.670819	1.421125
H	-0.784903	3.200171	0.075345
H	2.219826	0.839533	0.937294
H	-0.387596	1.684270	-2.404483
H	3.703423	-0.325648	-2.534270
H	3.156173	-1.569777	-1.433217
H	4.459184	-2.054290	0.493223
H	4.924792	1.732406	-1.440013
H	6.328474	-1.511866	2.005771
H	6.795420	2.274533	0.064726
H	7.504817	0.655881	1.799967

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	1.333309
O1	C14	1.436764
O2	C10	1.209886
O3	C18	1.353466
O3	C17	1.348230
C4	C8	1.510031
C4	C6	1.520170
C4	C7	1.508385
C4	C5	1.488041
C5	C9	1.485170
C5	H26	1.088071
C5	C6	1.522529
C6	H27	1.083981
C6	C10	1.471522
C7	H29	1.087257
C7	H30	1.092267
C7	H28	1.091848
C8	H32	1.091773
C8	H33	1.092204
C8	H31	1.090288
C9	H34	1.086702
C9	C11	1.335603
C11	C12	1.497683
C11	C13	1.499577
C12	H37	1.093304
C12	H36	1.093498
C12	H35	1.090115
C13	H38	1.092348
C13	H40	1.089008
C13	H39	1.093984
C14	H41	1.088822
C14	H42	1.090042
C14	C15	1.489353
C15	C16	1.432693
C15	C17	1.355225
C16	H43	1.079051
C16	C18	1.354446
C17	H44	1.078435
C18	C19	1.489910
C19	C20	1.505948
C19	H45	1.093536
C19	H46	1.094382
C20	C21	1.389806
C20	C22	1.393854
C21	C23	1.390591
C21	H47	1.083808
C22	H48	1.084128
C22	C24	1.385755
C23	C25	1.386470
C23	H49	1.082710
C24	H50	1.082708
C24	C25	1.390159
C25	H51	1.082510

Solvation input


CPCM Dielectric	-0.02245813Eh
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	-1079.75158932	Eh
Nuclear Repulsion	2100.02348940	Eh
Electronic Energy	-3179.77507872	Eh
One Electron Energy	-5639.12800210	Eh
Two Electron Energy	2459.35292338	Eh
Potential Energy	-2154.61032221	Eh
Kinetic Energy	1074.85873289	Eh
Virial Ratio	2.00455209
Dispersion correction	-0.023965374	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.36539	18.91115	0.54577
y	-13.43262	12.70806	-0.72456
z	6.28394	-5.45282	0.83112
μ [Debye]			3.12714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75158932	Eh
Final Single Point Energy	-1079.77555469
CPCM Dielectric	-0.02245813	Eh
Nuclear Repulsion	2100.0234894	Eh
Dispersion correction	-0.023965374	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License