Bioresmethrin_CONF28_octanol

Title:	Bioresmethrin_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454522
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_CONF28_octanol
O	-2.061003	1.982624	-0.398838
O	-2.172260	2.110539	1.826956
O	2.117236	2.085163	0.746790
C	-3.990146	-0.422459	-0.166535
C	-2.575450	-0.869009	-0.280662
C	-2.956302	0.146502	0.791094
C	-4.588996	0.421849	-1.264249
C	-4.997231	-1.344407	0.480201
C	-2.081177	-2.209543	0.115623
C	-2.380056	1.502278	0.800710
C	-0.816311	-2.421100	0.491457
C	-0.305880	-3.786652	0.827679
C	0.171156	-1.290400	0.585461
C	-1.185026	3.122731	-0.448428
C	0.221382	2.684884	-0.235896
C	1.117041	2.158788	-1.223186
C	0.888956	2.605801	0.940342
C	2.252780	1.813255	-0.572779
C	3.526382	1.188178	-1.017855
C	3.576653	-0.286925	-0.695749
C	4.024089	-0.734000	0.544386
C	3.134923	-1.223003	-1.626516
C	4.030396	-2.089273	0.846796
C	3.138926	-2.578066	-1.327056
C	3.587069	-3.015677	-0.087711
H	-2.033352	-0.424604	-1.112142
H	-3.029102	-0.247943	1.798565
H	-5.342450	1.105456	-0.867589
H	-3.853579	1.010234	-1.807784
H	-5.085921	-0.224523	-1.990884
H	-4.570226	-1.924723	1.298491
H	-5.834008	-0.772245	0.885662
H	-5.403052	-2.047724	-0.250150
H	-2.769526	-3.047895	0.058971
H	0.515508	-4.070251	0.163522
H	-1.080978	-4.549274	0.748008
H	0.098027	-3.816987	1.843185
H	-0.197965	-0.483625	1.223210
H	0.372672	-0.849933	-0.393770
H	1.125549	-1.620457	0.994977
H	-1.490833	3.880957	0.272033
H	-1.318738	3.534468	-1.447164
H	0.932268	2.058347	-2.281672
H	0.634907	2.886040	1.950607
H	4.373749	1.703178	-0.557509
H	3.614504	1.335432	-2.095023
H	4.375182	-0.019362	1.279743
H	2.785604	-0.888425	-2.596618
H	4.380692	-2.422171	1.815715
H	2.794297	-3.292908	-2.063711
H	3.591408	-4.072313	0.147827

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	1.330955
O1	C14	1.438624
O2	C10	1.210926
O3	C17	1.348035
O3	C18	1.354093
C4	C6	1.519738
C4	C7	1.508792
C4	C5	1.487883
C4	C8	1.510786
C5	H26	1.087532
C5	C9	1.482693
C5	C6	1.524786
C6	C10	1.473187
C6	H27	1.084382
C7	H29	1.087412
C7	H28	1.091948
C7	H30	1.092122
C8	H33	1.092135
C8	H32	1.091771
C8	H31	1.090274
C9	C11	1.336373
C9	H34	1.086217
C11	C12	1.496101
C11	C13	1.504131
C12	H37	1.093304
C12	H36	1.090283
C12	H35	1.093714
C13	H40	1.089728
C13	H39	1.092480
C13	H38	1.092639
C14	H42	1.088522
C14	H41	1.089720
C14	C15	1.488242
C15	C17	1.354786
C15	C16	1.433082
C16	H43	1.079177
C16	C18	1.353634
C17	H44	1.078754
C18	C19	1.486901
C19	H45	1.093240
C19	H46	1.090752
C19	C20	1.510698
C20	C21	1.392124
C20	C22	1.392011
C21	H47	1.083847
C21	C23	1.388617
C22	C24	1.387764
C22	H48	1.084004
C23	H49	1.082743
C23	C25	1.388548
C24	C25	1.388637
C24	H50	1.082788
C25	H51	1.082579

Solvation input


CPCM Dielectric	-0.02412206Eh
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	-1079.74870583	Eh
Nuclear Repulsion	2231.94007005	Eh
Electronic Energy	-3311.68877588	Eh
One Electron Energy	-5903.07721789	Eh
Two Electron Energy	2591.38844201	Eh
Potential Energy	-2154.61269735	Eh
Kinetic Energy	1074.86399152	Eh
Virial Ratio	2.00454450
Dispersion correction	-0.029387139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.62067	11.93132	0.31065
y	-16.23701	15.67780	-0.55921
z	-2.87423	1.47185	-1.40238
μ [Debye]			3.91790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74870583	Eh
Final Single Point Energy	-1079.77809297
CPCM Dielectric	-0.02412206	Eh
Nuclear Repulsion	2231.94007005	Eh
Dispersion correction	-0.029387139	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License