Bioresmethrin_CONF323_octanol

Title:	Bioresmethrin_CONF323_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454538
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_CONF323_octanol
O	-1.190406	1.379640	1.255502
O	-0.939075	-0.830677	1.486724
O	2.444493	2.227161	-1.191675
C	-3.549412	-0.843593	-0.272646
C	-3.867301	-1.165089	1.156307
C	-3.054114	0.074174	0.833039
C	-2.584740	-1.737575	-1.013389
C	-4.624856	-0.275079	-1.168245
C	-5.215203	-1.008579	1.735504
C	-1.631871	0.124389	1.221027
C	-5.823406	-1.851572	2.576739
C	-7.195290	-1.550496	3.102255
C	-5.233697	-3.132474	3.084109
C	0.181647	1.616456	1.611503
C	1.074990	1.562789	0.424210
C	1.457560	0.426656	-0.364367
C	1.706441	2.621292	-0.134863
C	2.284813	0.890016	-1.329813
C	3.035357	0.221313	-2.423898
C	4.523550	0.224784	-2.169076
C	5.107431	-0.781590	-1.404401
C	5.328931	1.248207	-2.658715
C	6.469256	-0.769140	-1.138520
C	6.691819	1.265033	-2.391818
C	7.266072	0.256327	-1.630683
H	-3.274428	-1.976927	1.563066
H	-3.573524	1.024002	0.899389
H	-3.141439	-2.501501	-1.560150
H	-2.005433	-1.169673	-1.745134
H	-1.885901	-2.253880	-0.359146
H	-5.258310	-1.074675	-1.558423
H	-5.270322	0.440822	-0.661077
H	-4.178834	0.238038	-2.022493
H	-5.753191	-0.107583	1.455134
H	-7.203480	-1.536718	4.195638
H	-7.909805	-2.320956	2.799841
H	-7.571234	-0.588929	2.752519
H	-4.312561	-3.424189	2.585028
H	-5.943846	-3.954010	2.967377
H	-5.021966	-3.062221	4.154014
H	0.498254	0.915537	2.385056
H	0.193265	2.616171	2.044222
H	1.161625	-0.600637	-0.226602
H	1.724580	3.672529	0.109171
H	2.818355	0.707435	-3.379230
H	2.669140	-0.803465	-2.500603
H	4.491130	-1.584241	-1.015395
H	4.890068	2.036511	-3.259266
H	6.909190	-1.562173	-0.547018
H	7.305868	2.067291	-2.781343
H	8.328617	0.267412	-1.423895

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	1.437132
O1	C10	1.331065
O2	C10	1.209426
O3	C17	1.347929
O3	C18	1.353712
C4	C6	1.519920
C4	C8	1.510591
C4	C5	1.498773
C4	C7	1.509469
C5	C9	1.475400
C5	C6	1.517085
C5	H26	1.084450
C6	H27	1.084602
C6	C10	1.475070
C7	H29	1.092502
C7	H28	1.091991
C7	H30	1.087649
C8	H33	1.091771
C8	H32	1.089202
C8	H31	1.092180
C9	H34	1.086201
C9	C11	1.337245
C11	C13	1.498630
C11	C12	1.499626
C12	H36	1.093432
C12	H35	1.093500
C12	H37	1.090074
C13	H39	1.092181
C13	H40	1.092915
C13	H38	1.087507
C14	H41	1.090831
C14	H42	1.089408
C14	C15	1.486811
C15	C17	1.353411
C15	C16	1.434926
C16	H43	1.077909
C16	C18	1.353195
C17	H44	1.079343
C18	C19	1.485766
C19	H45	1.093647
C19	C20	1.509856
C19	H46	1.090948
C20	C21	1.392276
C20	C22	1.391323
C21	C23	1.387593
C21	H47	1.084159
C22	C24	1.388878
C22	H48	1.083829
C23	H49	1.082736
C23	C25	1.388785
C24	H50	1.082776
C24	C25	1.388013
C25	H51	1.082537

Solvation input


CPCM Dielectric	-0.02501142Eh
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	-1079.75526732	Eh
Nuclear Repulsion	2035.61499116	Eh
Electronic Energy	-3115.37025849	Eh
One Electron Energy	-5510.48623843	Eh
Two Electron Energy	2395.11597995	Eh
Potential Energy	-2154.61629819	Eh
Kinetic Energy	1074.86103087	Eh
Virial Ratio	2.00455337
Dispersion correction	-0.021890246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.49463	28.84695	-0.64769
y	-13.50456	13.85228	0.34771
z	4.48981	-4.72162	-0.23181
μ [Debye]			1.95923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75526732	Eh
Final Single Point Energy	-1079.77715757
CPCM Dielectric	-0.02501142	Eh
Nuclear Repulsion	2035.61499116	Eh
Dispersion correction	-0.021890246	Eh

Report data

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