Bioresmethrin_CONF132_octanol

Title:	Bioresmethrin_CONF132_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454461
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_CONF132_octanol
O	-1.463768	1.747795	1.058769
O	-2.360430	2.141754	-0.949732
O	1.885323	2.902803	-1.460736
C	-1.642140	-1.185882	-0.073729
C	-2.490099	-0.956918	1.144535
C	-2.608500	-0.011074	-0.021040
C	-0.151856	-0.968616	0.034014
C	-2.012171	-2.295709	-1.025826
C	-3.639925	-1.834747	1.481162
C	-2.142922	1.390751	-0.026513
C	-3.593142	-2.857565	2.338739
C	-4.809082	-3.680886	2.636770
C	-2.348846	-3.273822	3.061187
C	-0.784337	3.016973	1.037047
C	0.466834	2.908923	0.242708
C	1.685219	2.276832	0.650401
C	0.654453	3.267105	-1.049540
C	2.508239	2.293918	-0.423610
C	3.839017	1.678439	-0.678781
C	3.677225	0.232016	-1.086617
C	3.312587	-0.105647	-2.387695
C	3.820882	-0.783831	-0.146234
C	3.091698	-1.430444	-2.738245
C	3.604671	-2.110304	-0.495327
C	3.234840	-2.437466	-1.792368
H	-1.939159	-0.572328	1.997518
H	-3.484403	-0.138946	-0.649270
H	0.122753	-0.259747	0.812114
H	0.336663	-1.915070	0.275639
H	0.268674	-0.614635	-0.910097
H	-1.608929	-3.249655	-0.678370
H	-3.090114	-2.414088	-1.134742
H	-1.597991	-2.104712	-2.017973
H	-4.584603	-1.616940	0.990412
H	-5.047098	-3.660495	3.703782
H	-4.646567	-4.730676	2.377982
H	-5.686394	-3.332681	2.091274
H	-1.476802	-2.676407	2.799440
H	-2.110459	-4.318305	2.842860
H	-2.485799	-3.211355	4.144147
H	-0.570428	3.230910	2.082986
H	-1.440638	3.801752	0.660236
H	1.905336	1.847369	1.615844
H	0.030837	3.774336	-1.769017
H	4.437408	1.742683	0.231007
H	4.370313	2.239285	-1.451055
H	3.197400	0.672066	-3.133958
H	4.104472	-0.535551	0.870099
H	2.805621	-1.677006	-3.753011
H	3.724288	-2.888066	0.248434
H	3.061922	-3.470514	-2.065773

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	1.439761
O1	C10	1.329123
O2	C10	1.209813
O3	C17	1.347902
O3	C18	1.354399
C4	C6	1.522104
C4	C5	1.501874
C4	C8	1.508353
C4	C7	1.509887
C5	H26	1.085829
C5	C9	1.485261
C5	C6	1.505724
C6	C10	1.477128
C6	H27	1.085463
C7	H29	1.092158
C7	H28	1.087817
C7	H30	1.092471
C8	H33	1.091962
C8	H32	1.089880
C8	H31	1.092402
C9	H34	1.086597
C9	C11	1.335584
C11	C12	1.498396
C11	C13	1.497823
C12	H35	1.093427
C12	H37	1.090178
C12	H36	1.093362
C13	H38	1.088980
C13	H39	1.093362
C13	H40	1.093371
C14	H41	1.088813
C14	H42	1.090227
C14	C15	1.485960
C15	C16	1.431857
C15	C17	1.354031
C16	H43	1.079338
C16	C18	1.353201
C17	H44	1.078808
C18	C19	1.488253
C19	H45	1.090831
C19	H46	1.092351
C19	C20	1.511505
C20	C21	1.392760
C20	C22	1.391726
C21	H47	1.083981
C21	C23	1.388079
C22	H48	1.083974
C22	C24	1.388576
C23	C25	1.388980
C23	H49	1.082766
C24	C25	1.387849
C24	H50	1.082775
C25	H51	1.082515

Solvation input


CPCM Dielectric	-0.02563936Eh
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	-1079.75044037	Eh
Nuclear Repulsion	2183.68056658	Eh
Electronic Energy	-3263.43100696	Eh
One Electron Energy	-5806.55521443	Eh
Two Electron Energy	2543.12420747	Eh
Potential Energy	-2154.61258273	Eh
Kinetic Energy	1074.86214236	Eh
Virial Ratio	2.00454784
Dispersion correction	-0.026983400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.84268	11.62558	0.78291
y	-24.35827	23.37363	-0.98465
z	9.76102	-8.56694	1.19408
μ [Debye]			4.40861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75044037	Eh
Final Single Point Energy	-1079.77742377
CPCM Dielectric	-0.02563936	Eh
Nuclear Repulsion	2183.68056658	Eh
Dispersion correction	-0.026983400	Eh

Report data

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