Bioresmethrin_CONF354_octanol

Title:	Bioresmethrin_CONF354_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454546
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_CONF354_octanol
O	-0.864684	0.862881	1.497730
O	-1.029660	-1.171452	0.584662
O	1.278724	1.678289	-2.028652
C	-3.955865	-0.119703	-0.020359
C	-3.967715	-1.112139	1.102441
C	-3.005891	0.058234	1.153157
C	-3.444027	-0.575089	-1.364516
C	-5.056198	0.907783	-0.129184
C	-5.054155	-1.199917	2.097659
C	-1.556021	-0.181551	1.032622
C	-5.652222	-2.319955	2.517650
C	-6.728451	-2.270620	3.560429
C	-5.325310	-3.699415	2.030974
C	0.558271	0.795055	1.459108
C	1.094397	1.086775	0.100860
C	2.464238	0.971502	-0.300801
C	0.424198	1.522627	-0.988892
C	2.515291	1.343540	-1.602607
C	3.623809	1.453019	-2.590579
C	4.908389	0.892716	-2.044555
C	5.124349	-0.483423	-2.029654
C	5.888253	1.730398	-1.522488
C	6.295861	-1.010694	-1.507103
C	7.064102	1.206126	-1.000621
C	7.270911	-0.165754	-0.991479
H	-3.488534	-2.052406	0.852255
H	-3.270030	0.869190	1.823409
H	-2.715871	-1.380641	-1.296703
H	-4.278206	-0.941857	-1.966319
H	-2.984281	0.249608	-1.913716
H	-5.928464	0.484985	-0.632178
H	-5.382862	1.286739	0.838575
H	-4.719663	1.763722	-0.717785
H	-5.382126	-0.259835	2.532265
H	-7.668863	-2.673059	3.173947
H	-6.916775	-1.256855	3.914196
H	-6.464171	-2.884524	4.426016
H	-4.649375	-3.720206	1.178003
H	-6.236871	-4.227647	1.739093
H	-4.870200	-4.293773	2.828773
H	0.913507	-0.173790	1.818514
H	0.897148	1.546230	2.174260
H	3.291938	0.647462	0.310477
H	-0.612315	1.753159	-1.180627
H	3.763726	2.501340	-2.871852
H	3.345232	0.925088	-3.507857
H	4.367992	-1.147895	-2.431704
H	5.733689	2.803168	-1.525937
H	6.449723	-2.082407	-1.504700
H	7.819340	1.871674	-0.601985
H	8.187042	-0.575850	-0.585925

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	1.425094
O1	C10	1.336080
O2	C10	1.207323
O3	C18	1.350063
O3	C17	1.354823
C4	C5	1.498582
C4	C6	1.520280
C4	C7	1.508679
C4	C8	1.509405
C5	C6	1.515734
C5	H26	1.084578
C5	C9	1.475980
C6	H27	1.084738
C6	C10	1.474499
C7	H29	1.092035
C7	H30	1.092297
C7	H28	1.087991
C8	H33	1.091943
C8	H31	1.092066
C8	H32	1.089438
C9	C11	1.337371
C9	H34	1.086371
C11	C12	1.499363
C11	C13	1.498878
C12	H37	1.093601
C12	H36	1.090108
C12	H35	1.093481
C13	H38	1.088522
C13	H39	1.093237
C13	H40	1.094015
C14	H41	1.092715
C14	C15	1.489083
C14	H42	1.091120
C15	C16	1.432161
C15	C17	1.351552
C16	C18	1.354887
C16	H43	1.078772
C17	H44	1.079012
C18	C19	1.488921
C19	H45	1.094380
C19	C20	1.504070
C19	H46	1.094402
C20	C21	1.393061
C20	C22	1.390827
C21	C23	1.386908
C21	H47	1.084086
C22	H48	1.083853
C22	C24	1.389182
C23	C25	1.389429
C23	H49	1.082704
C24	H50	1.082705
C24	C25	1.387411
C25	H51	1.082566

Solvation input


CPCM Dielectric	-0.02637591Eh
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	-1079.75426339	Eh
Nuclear Repulsion	2032.34602674	Eh
Electronic Energy	-3112.10029013	Eh
One Electron Energy	-5503.79884759	Eh
Two Electron Energy	2391.69855747	Eh
Potential Energy	-2154.60005973	Eh
Kinetic Energy	1074.84579634	Eh
Virial Ratio	2.00456667
Dispersion correction	-0.022206750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.97486	28.67382	-0.30104
y	-10.03892	10.59041	0.55149
z	6.78628	-6.36830	0.41798
μ [Debye]			1.91814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75426339	Eh
Final Single Point Energy	-1079.77647014
CPCM Dielectric	-0.02637591	Eh
Nuclear Repulsion	2032.34602674	Eh
Dispersion correction	-0.022206750	Eh

Report data

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