Empenthrin-EZ_CONF60_water

Title:	Empenthrin-EZ_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419895
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_CONF60_water
O	-1.065433	-1.244449	-0.262227
O	-0.307368	-0.092850	1.505068
C	1.612377	1.008608	-0.746679
C	2.373912	0.091026	0.163778
C	1.067222	-0.377541	-0.435475
C	0.967322	2.235703	-0.150641
C	2.092740	1.221962	-2.160872
C	3.622847	-0.575336	-0.263630
C	-0.137720	-0.537884	0.393540
C	4.810291	-0.507976	0.346341
C	5.087579	0.280423	1.589512
C	5.997074	-1.238678	-0.206043
C	-2.387528	-1.324404	0.306510
C	-3.167325	-0.078768	-0.045600
C	-2.988000	-2.532219	-0.250151
C	-3.419827	0.147957	-1.504416
C	-3.540920	0.736412	0.941959
C	-4.253489	2.043655	0.806111
C	-3.514874	-3.511434	-0.702613
C	-3.274203	3.213862	0.881023
H	2.317902	0.365164	1.212266
H	1.142166	-1.082416	-1.256518
H	1.647903	3.083824	-0.245429
H	0.046768	2.494608	-0.678900
H	0.731603	2.129545	0.905899
H	2.481479	0.313484	-2.618316
H	1.276983	1.583922	-2.789099
H	2.885008	1.972991	-2.183896
H	3.555542	-1.170867	-1.169669
H	5.509967	-0.360295	2.367506
H	5.835290	1.052489	1.390143
H	4.210088	0.773652	2.002930
H	5.755515	-1.791741	-1.113418
H	6.809610	-0.545426	-0.438613
H	6.396963	-1.946063	0.525071
H	-2.325370	-1.436327	1.392300
H	-4.070865	-0.624939	-1.919338
H	-3.887947	1.109993	-1.698567
H	-2.491440	0.117951	-2.077750
H	-3.270605	0.459892	1.957585
H	-4.982741	2.133979	1.614488
H	-4.817669	2.097590	-0.125604
H	-3.977074	-4.385852	-1.103792
H	-2.560267	3.178334	0.056330
H	-3.799566	4.168004	0.828747
H	-2.705095	3.198125	1.811536

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	1.337877
O1	C13	1.441454
O2	C9	1.209268
C3	C7	1.508711
C3	C6	1.509013
C3	C5	1.521661
C3	C4	1.500275
C4	C8	1.478700
C4	C5	1.511985
C4	H21	1.085180
C5	H22	1.084701
C5	C9	1.471347
C6	H25	1.087708
C6	H23	1.091551
C6	H24	1.092478
C7	H28	1.091908
C7	H26	1.088901
C7	H27	1.091395
C8	C10	1.336647
C8	H29	1.086321
C10	C11	1.497977
C10	C12	1.499169
C11	H32	1.088200
C11	H31	1.093117
C11	H30	1.092797
C12	H35	1.093084
C12	H34	1.093116
C12	H33	1.089752
C13	C15	1.459197
C13	H36	1.093312
C13	C14	1.511183
C14	C16	1.497767
C14	C17	1.333928
C15	C19	1.200492
C16	H38	1.087357
C16	H39	1.091565
C16	H37	1.092419
C17	H40	1.086752
C17	C18	1.495023
C18	H42	1.090551
C18	C20	1.527743
C18	H41	1.092447
C19	H43	1.067324
C20	H45	1.090471
C20	H46	1.090865
C20	H44	1.091369

Solvation input


CPCM Dielectric	-0.02547737Eh
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	-851.99938158	Eh
Nuclear Repulsion	1550.50450651	Eh
Electronic Energy	-2402.50388809	Eh
One Electron Energy	-4234.68459679	Eh
Two Electron Energy	1832.18070870	Eh
Potential Energy	-1699.98178633	Eh
Kinetic Energy	847.98240475	Eh
Virial Ratio	2.00473710
Dispersion correction	-0.020908771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.86064	-10.70838	0.15226
y	15.89892	-15.46637	0.43255
z	-3.48825	2.53821	-0.95004
μ [Debye]			2.68141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99938158	Eh
Final Single Point Energy	-852.02029035
CPCM Dielectric	-0.02547737	Eh
Nuclear Repulsion	1550.50450651	Eh
Dispersion correction	-0.020908771	Eh

Report data

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