Bioresmethrin_CONF17_octanol

Title:	Bioresmethrin_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454475
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_CONF17_octanol
O	-1.908879	2.215382	0.833382
O	-2.124676	1.670390	-1.323861
O	2.375755	2.046229	0.891280
C	-4.010655	-0.612397	-0.238377
C	-2.621867	-1.121536	-0.406055
C	-2.858297	0.158406	0.381971
C	-4.747686	-0.062782	-1.434346
C	-4.918210	-1.294584	0.757488
C	-2.087629	-2.318615	0.290958
C	-2.288997	1.405293	-0.154831
C	-0.864102	-2.373050	0.825090
C	-0.353364	-3.604499	1.505378
C	0.073705	-1.198098	0.804308
C	-1.029828	3.309025	0.518351
C	0.362714	2.808706	0.355848
C	1.012774	2.326792	-0.827992
C	1.245400	2.606329	1.362136
C	2.230310	1.875968	-0.444228
C	3.345767	1.213226	-1.170627
C	3.423169	-0.262917	-0.856167
C	4.034970	-0.712116	0.311849
C	2.846961	-1.197394	-1.711485
C	4.065394	-2.065440	0.618867
C	2.879920	-2.552262	-1.409694
C	3.487619	-2.990618	-0.241145
H	-2.199587	-0.939588	-1.392586
H	-2.780595	0.064602	1.459049
H	-4.086507	0.345823	-2.195177
H	-5.332895	-0.856956	-1.902698
H	-5.444481	0.723433	-1.136671
H	-5.423739	-2.146900	0.298203
H	-4.378533	-1.660796	1.631369
H	-5.689163	-0.606979	1.110924
H	-2.727297	-3.195684	0.341370
H	-1.096847	-4.401369	1.534371
H	-0.049055	-3.386578	2.532833
H	0.535945	-3.988698	0.998122
H	1.109828	-1.517924	0.919598
H	-0.138159	-0.514775	1.631316
H	0.002932	-0.622235	-0.117772
H	-1.103054	3.976460	1.375783
H	-1.377271	3.852198	-0.360751
H	0.620835	2.318695	-1.832211
H	1.205846	2.810387	2.421209
H	4.293614	1.699673	-0.923691
H	3.184874	1.358313	-2.239426
H	4.497625	-0.001230	0.986472
H	2.366992	-0.862601	-2.623803
H	4.545086	-2.398582	1.530650
H	2.429918	-3.265877	-2.088310
H	3.514908	-4.046536	-0.003700

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	1.438065
O1	C10	1.333154
O2	C10	1.209921
O3	C18	1.354151
O3	C17	1.346521
C4	C5	1.488647
C4	C8	1.510226
C4	C6	1.518848
C4	C7	1.508520
C5	H26	1.088425
C5	C9	1.484667
C5	C6	1.521557
C6	H27	1.083944
C6	C10	1.472069
C7	H28	1.087649
C7	H30	1.091910
C7	H29	1.092033
C8	H33	1.091827
C8	H32	1.090427
C8	H31	1.092220
C9	H34	1.086723
C9	C11	1.336143
C11	C12	1.496700
C11	C13	1.503471
C12	H36	1.093507
C12	H35	1.090234
C12	H37	1.093521
C13	H40	1.089430
C13	H38	1.090473
C13	H39	1.093508
C14	H41	1.089046
C14	H42	1.090217
C14	C15	1.488590
C15	C17	1.353775
C15	C16	1.433979
C16	C18	1.353850
C16	H43	1.078025
C17	H44	1.079277
C18	C19	1.486986
C19	H45	1.093628
C19	C20	1.511249
C19	H46	1.090536
C20	C21	1.392961
C20	C22	1.391701
C21	C23	1.388046
C21	H47	1.083755
C22	C24	1.388464
C22	H48	1.083873
C23	H49	1.082791
C23	C25	1.389028
C24	C25	1.388150
C24	H50	1.082713
C25	H51	1.082630

Solvation input


CPCM Dielectric	-0.02299778Eh
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	-1079.75067552	Eh
Nuclear Repulsion	2231.08538675	Eh
Electronic Energy	-3310.83606227	Eh
One Electron Energy	-5901.70342876	Eh
Two Electron Energy	2590.86736649	Eh
Potential Energy	-2154.61654039	Eh
Kinetic Energy	1074.86586487	Eh
Virial Ratio	2.00454458
Dispersion correction	-0.028959952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.60804	12.86079	0.25275
y	-15.92675	15.66860	-0.25815
z	2.24266	-1.46729	0.77536
μ [Debye]			2.17426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75067552	Eh
Final Single Point Energy	-1079.77963547
CPCM Dielectric	-0.02299778	Eh
Nuclear Repulsion	2231.08538675	Eh
Dispersion correction	-0.028959952	Eh

Report data

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