Bioresmethrin_CONF297_octanol

Title:	Bioresmethrin_CONF297_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454528
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_CONF297_octanol
O	-1.715547	2.254663	0.179353
O	-0.923756	0.999120	1.850151
O	2.771845	2.508525	0.114986
C	-2.167211	-1.242258	-0.042281
C	-2.949215	-1.082263	1.227769
C	-2.627482	0.137907	0.403866
C	-0.713833	-1.636137	0.043154
C	-2.864074	-1.804277	-1.256221
C	-4.357284	-1.533316	1.350916
C	-1.667092	1.139958	0.908488
C	-4.751101	-2.656971	1.956962
C	-6.201412	-3.020972	2.054907
C	-3.807679	-3.637489	2.583584
C	-0.782336	3.299947	0.484046
C	0.595976	2.934962	0.065943
C	1.017799	2.505668	-1.233915
C	1.705688	2.908549	0.837862
C	2.344980	2.254913	-1.144971
C	3.333463	1.706198	-2.104074
C	3.794591	0.306286	-1.758687
C	5.088566	-0.100971	-2.070674
C	2.933708	-0.611471	-1.162698
C	5.510602	-1.395994	-1.800834
C	3.352955	-1.905437	-0.888478
C	4.643862	-2.303889	-1.207800
H	-2.349667	-1.180454	2.128033
H	-3.436595	0.552218	-0.189072
H	-0.155822	-1.252177	-0.813550
H	-0.224389	-1.285882	0.949770
H	-0.627018	-2.724801	0.026486
H	-3.895784	-1.464301	-1.345690
H	-2.340779	-1.515369	-2.170077
H	-2.880196	-2.895961	-1.216228
H	-5.117329	-0.892371	0.912833
H	-6.511897	-3.123194	3.098437
H	-6.397913	-3.986271	1.580328
H	-6.846408	-2.278050	1.585285
H	-3.961543	-4.636403	2.166398
H	-3.990541	-3.723389	3.658367
H	-2.758682	-3.381133	2.442895
H	-0.817948	3.558346	1.544260
H	-1.150035	4.157531	-0.079296
H	0.405358	2.385427	-2.114292
H	1.878939	3.144077	1.876742
H	4.202254	2.366149	-2.179129
H	2.868875	1.703743	-3.093525
H	5.774921	0.601646	-2.529405
H	1.923235	-0.316966	-0.904756
H	6.520760	-1.694525	-2.051649
H	2.666788	-2.601709	-0.421699
H	4.973141	-3.312564	-0.993077

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	1.433994
O1	C10	1.332874
O2	C10	1.207937
O3	C18	1.354262
O3	C17	1.348799
C4	C6	1.521759
C4	C5	1.500052
C4	C8	1.508355
C4	C7	1.508227
C5	H26	1.086082
C5	C6	1.507031
C5	C9	1.483669
C6	C10	1.476854
C6	H27	1.085308
C7	H29	1.088203
C7	H30	1.092247
C7	H28	1.092128
C8	H32	1.091988
C8	H33	1.092535
C8	H31	1.089961
C9	C11	1.336033
C9	H34	1.086460
C11	C12	1.498497
C11	C13	1.498037
C12	H35	1.093529
C12	H36	1.093453
C12	H37	1.090182
C13	H38	1.093411
C13	H40	1.088993
C13	H39	1.093607
C14	C15	1.485856
C14	H42	1.089957
C14	H41	1.091830
C15	C16	1.432431
C15	C17	1.352042
C16	C18	1.353587
C16	H43	1.079169
C17	H44	1.079241
C18	C19	1.482587
C19	C20	1.513831
C19	H46	1.093097
C19	H45	1.093602
C20	C21	1.391965
C20	C22	1.392336
C21	H47	1.084061
C21	C23	1.388529
C22	C24	1.387556
C22	H48	1.083662
C23	H49	1.082796
C23	C25	1.388237
C24	H50	1.083283
C24	C25	1.388226
C25	H51	1.082569

Solvation input


CPCM Dielectric	-0.02623906Eh
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	-1079.75325998	Eh
Nuclear Repulsion	2122.71477318	Eh
Electronic Energy	-3202.46803316	Eh
One Electron Energy	-5684.70947562	Eh
Two Electron Energy	2482.24144245	Eh
Potential Energy	-2154.61545109	Eh
Kinetic Energy	1074.86219111	Eh
Virial Ratio	2.00455041
Dispersion correction	-0.024561454	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.64786	20.03690	-0.61096
y	-22.18920	22.06202	-0.12718
z	1.55895	-2.61135	-1.05240
μ [Debye]			3.10993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75325998	Eh
Final Single Point Energy	-1079.77782143
CPCM Dielectric	-0.02623906	Eh
Nuclear Repulsion	2122.71477318	Eh
Dispersion correction	-0.024561454	Eh

Report data

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