Empenthrin-EZ_CONF69_octanol

Title:	Empenthrin-EZ_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413171
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF69_octanol
O	-0.733313	-0.896707	-0.156244
O	-0.027725	0.014703	1.760512
C	1.766697	1.641588	-0.283030
C	2.582883	0.638362	0.458706
C	1.308493	0.188512	-0.219561
C	1.032228	2.709264	0.489578
C	2.229604	2.106149	-1.642666
C	3.896164	0.159922	-0.046543
C	0.148703	-0.216460	0.589063
C	4.311706	-1.108753	-0.023052
C	3.482057	-2.238228	0.509431
C	5.655694	-1.499603	-0.556628
C	-1.952279	-1.282888	0.472249
C	-2.943786	-0.138694	0.616021
C	-2.522051	-2.346829	-0.350708
C	-3.972971	-0.391470	1.672065
C	-2.865511	0.937177	-0.164471
C	-3.779177	2.122167	-0.165568
C	-3.025553	-3.219967	-1.002538
C	-4.686909	2.126756	-1.393477
H	2.500728	0.708539	1.541518
H	1.423002	-0.362805	-1.146188
H	1.661354	3.598101	0.572680
H	0.114340	3.005735	-0.022797
H	0.769314	2.405332	1.500761
H	1.383414	2.459508	-2.235345
H	2.932751	2.936680	-1.548178
H	2.722724	1.317481	-2.211296
H	4.566088	0.916386	-0.446908
H	4.087668	-2.900403	1.133331
H	2.632943	-1.905894	1.105334
H	3.094550	-2.854369	-0.308067
H	6.192585	-0.653156	-0.985090
H	6.280549	-1.932955	0.228717
H	5.561185	-2.265591	-1.331500
H	-1.742177	-1.694427	1.466660
H	-3.510201	-0.436119	2.661419
H	-4.747890	0.371101	1.698829
H	-4.468974	-1.352760	1.514923
H	-2.079683	0.979250	-0.913863
H	-3.170218	3.030842	-0.170358
H	-4.386206	2.166189	0.739398
H	-3.461187	-4.001371	-1.583757
H	-5.354456	1.263850	-1.391444
H	-5.304108	3.026037	-1.421729
H	-4.107800	2.094391	-2.317908

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	C9	1.340213
O1	C13	1.424787
O2	C9	1.207003
C3	C5	1.524929
C3	C6	1.508741
C3	C4	1.490904
C3	C7	1.509540
C4	C5	1.512111
C4	H21	1.088189
C4	C8	1.486233
C5	H22	1.084297
C5	C9	1.470710
C6	H25	1.088113
C6	H23	1.092125
C6	H24	1.092219
C7	H28	1.090186
C7	H26	1.091865
C7	H27	1.092303
C8	C10	1.335202
C8	H29	1.086889
C10	C11	1.499190
C10	C12	1.497922
C11	H30	1.092928
C11	H31	1.089285
C11	H32	1.094575
C12	H35	1.093662
C12	H33	1.090094
C12	H34	1.093163
C13	C15	1.460777
C13	C14	1.520834
C13	H36	1.096522
C14	C16	1.496110
C14	C17	1.331463
C15	C19	1.200319
C16	H37	1.093147
C16	H39	1.093065
C16	H38	1.087534
C17	C18	1.496325
C17	H40	1.086685
C18	H41	1.093867
C18	H42	1.090590
C18	C20	1.527010
C19	H43	1.066857
C20	H46	1.091324
C20	H45	1.091072
C20	H44	1.090977

Solvation input


CPCM Dielectric	-0.02076902Eh
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	-852.00993202	Eh
Nuclear Repulsion	1564.99148612	Eh
Electronic Energy	-2417.00141814	Eh
One Electron Energy	-4263.48442989	Eh
Two Electron Energy	1846.48301174	Eh
Potential Energy	-1699.97688366	Eh
Kinetic Energy	847.96695164	Eh
Virial Ratio	2.00476785
Dispersion correction	-0.021297226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.40670	-3.36027	0.04643
y	9.45935	-9.41580	0.04355
z	-4.43196	3.64808	-0.78387
μ [Debye]			1.99901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00993202	Eh
Final Single Point Energy	-852.03122925
CPCM Dielectric	-0.02076902	Eh
Nuclear Repulsion	1564.99148612	Eh
Dispersion correction	-0.021297226	Eh

Report data

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