Empenthrin-EZ_CONF242_water

Title:	Empenthrin-EZ_CONF242_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459236
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF242_water
O	-1.046347	-0.438165	-0.243258
O	0.035720	-0.867564	1.675145
C	2.077524	1.136419	0.314068
C	2.610875	-0.263160	0.335342
C	1.227794	-0.013011	-0.213910
C	1.733649	1.806133	1.620551
C	2.599329	2.095839	-0.726337
C	3.681981	-0.716303	-0.585466
C	0.047059	-0.488013	0.527500
C	4.962590	-0.884158	-0.244265
C	5.499248	-0.608155	1.126598
C	5.974752	-1.371607	-1.235295
C	-2.317269	-0.843385	0.303663
C	-3.242170	0.354233	0.284547
C	-2.764167	-1.999450	-0.463048
C	-2.712490	1.517936	1.069021
C	-4.417130	0.312637	-0.343363
C	-5.446370	1.391570	-0.433533
C	-3.111178	-2.966314	-1.084145
C	-5.655444	1.837280	-1.878906
H	2.623533	-0.715270	1.322695
H	1.120940	-0.036069	-1.293131
H	2.589518	2.386052	1.968170
H	0.897855	2.497773	1.500382
H	1.478597	1.103518	2.410552
H	1.889487	2.907827	-0.891578
H	3.538439	2.540792	-0.392281
H	2.784080	1.614651	-1.685666
H	3.389625	-0.925915	-1.610258
H	6.330953	0.098093	1.074645
H	4.757243	-0.193238	1.805718
H	5.898743	-1.518371	1.580024
H	6.447683	-2.294361	-0.890208
H	5.533377	-1.564388	-2.212402
H	6.779480	-0.643863	-1.364161
H	-2.180015	-1.153789	1.344050
H	-1.882845	2.006643	0.555208
H	-3.469202	2.276345	1.249885
H	-2.334100	1.193393	2.039816
H	-4.680638	-0.596662	-0.876739
H	-5.188217	2.253369	0.181907
H	-6.392746	1.003779	-0.045313
H	-3.423909	-3.824916	-1.635783
H	-4.745282	2.272257	-2.292958
H	-5.942792	0.999251	-2.515354
H	-6.444012	2.587354	-1.944395

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	1.338689
O1	C13	1.441724
O2	C9	1.208833
C3	C6	1.507868
C3	C7	1.508380
C3	C5	1.523808
C3	C4	1.497911
C4	C8	1.483406
C4	H21	1.086015
C4	C5	1.509028
C5	H22	1.084743
C5	C9	1.472906
C6	H23	1.090714
C6	H25	1.087576
C6	H24	1.091494
C7	H27	1.091560
C7	H28	1.089030
C7	H26	1.091103
C8	C10	1.335872
C8	H29	1.086098
C10	C11	1.497813
C10	C12	1.498072
C11	H31	1.088086
C11	H32	1.092559
C11	H30	1.092345
C12	H35	1.092614
C12	H33	1.092805
C12	H34	1.089364
C13	H36	1.094347
C13	C14	1.513306
C13	C15	1.457412
C14	C17	1.332866
C14	C16	1.500055
C15	C19	1.200418
C16	H39	1.091307
C16	H38	1.086512
C16	H37	1.091398
C17	H40	1.086624
C17	C18	1.493841
C18	H41	1.090003
C18	C20	1.526916
C18	H42	1.093949
C19	H43	1.067381
C20	H45	1.090838
C20	H44	1.090431
C20	H46	1.090293

Solvation input


CPCM Dielectric	-0.02427843Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-851.99809137	Eh
Nuclear Repulsion	1522.47882941	Eh
Electronic Energy	-2374.47692078	Eh
One Electron Energy	-4178.44622273	Eh
Two Electron Energy	1803.96930194	Eh
Potential Energy	-1699.98591267	Eh
Kinetic Energy	847.98782130	Eh
Virial Ratio	2.00472916
Dispersion correction	-0.020168994	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.57890	-8.46112	0.11778
y	13.63205	-12.74866	0.88339
z	-2.49908	1.82531	-0.67377
μ [Debye]			2.83980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99809137	Eh
Final Single Point Energy	-852.01826037
CPCM Dielectric	-0.02427843	Eh
Nuclear Repulsion	1522.47882941	Eh
Dispersion correction	-0.020168994	Eh

Report data

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