Empenthrin-EZ_CONF33_water

Title:	Empenthrin-EZ_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419925
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_CONF33_water
O	-1.084973	-1.118772	-0.399992
O	-0.256514	-0.568660	1.604656
C	1.754766	1.028985	-0.230847
C	2.425700	-0.184508	0.332168
C	1.095005	-0.340326	-0.359978
C	1.215227	2.064412	0.723336
C	2.277731	1.618039	-1.516656
C	3.638799	-0.779724	-0.284133
C	-0.112177	-0.675266	0.409289
C	4.889494	-0.483905	0.078906
C	5.223238	0.512029	1.146302
C	6.067579	-1.145455	-0.567032
C	-2.352446	-1.384871	0.196464
C	-3.143127	-0.126495	0.518331
C	-3.087818	-2.222809	-0.746728
C	-4.175774	-0.350003	1.578198
C	-2.905308	1.017320	-0.121188
C	-3.604655	2.324432	0.078173
C	-3.724718	-2.906303	-1.500939
C	-4.427934	2.716387	-1.146696
H	2.375390	-0.249309	1.415793
H	1.117944	-0.754296	-1.362280
H	1.979238	2.824550	0.898426
H	0.340022	2.569207	0.308060
H	0.941171	1.654934	1.692876
H	3.138392	2.260517	-1.318634
H	2.590560	0.856143	-2.229851
H	1.511337	2.229226	-1.996809
H	3.485753	-1.504789	-1.078302
H	4.350774	1.033437	1.537125
H	5.728838	0.026917	1.985585
H	5.917818	1.264025	0.764130
H	6.725010	-0.407058	-1.032690
H	6.674105	-1.674297	0.172700
H	5.768510	-1.862350	-1.331435
H	-2.213076	-1.959403	1.119404
H	-3.701425	-0.513691	2.549229
H	-4.866873	0.483176	1.677583
H	-4.768080	-1.243037	1.365478
H	-2.134758	1.036534	-0.887522
H	-2.851229	3.096339	0.259872
H	-4.245409	2.308444	0.959804
H	-4.284749	-3.507621	-2.182387
H	-4.881670	3.699039	-1.013908
H	-3.810944	2.756292	-2.045561
H	-5.230051	1.999729	-1.326505

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	1.340882
O1	C13	1.425853
O2	C9	1.208760
C3	C6	1.507872
C3	C7	1.507906
C3	C5	1.525442
C3	C4	1.496564
C4	C5	1.508010
C4	C8	1.485166
C4	H21	1.086726
C5	H22	1.084669
C5	C9	1.470117
C6	H25	1.087560
C6	H23	1.091870
C6	H24	1.092363
C7	H26	1.092121
C7	H27	1.089493
C7	H28	1.091538
C8	C10	1.335494
C8	H29	1.086207
C10	C12	1.497588
C10	C11	1.497533
C11	H31	1.093326
C11	H32	1.092701
C11	H30	1.088946
C12	H35	1.089813
C12	H33	1.092833
C12	H34	1.093047
C13	C14	1.520620
C13	C15	1.460316
C13	H36	1.096052
C14	C17	1.331862
C14	C16	1.496541
C15	C19	1.200683
C16	H37	1.093024
C16	H39	1.092514
C16	H38	1.087052
C17	C18	1.495785
C17	H40	1.086915
C18	H41	1.093849
C18	H42	1.089997
C18	C20	1.526997
C19	H43	1.067516
C20	H45	1.090975
C20	H44	1.090465
C20	H46	1.090560

Solvation input


CPCM Dielectric	-0.02539989Eh
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	-851.99779102	Eh
Nuclear Repulsion	1547.47901064	Eh
Electronic Energy	-2399.47680165	Eh
One Electron Energy	-4228.55773833	Eh
Two Electron Energy	1829.08093668	Eh
Potential Energy	-1699.97497699	Eh
Kinetic Energy	847.97718598	Eh
Virial Ratio	2.00474141
Dispersion correction	-0.021017132	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.95734	-8.66538	0.29196
y	15.58286	-15.01341	0.56945
z	-1.12017	0.42915	-0.69103
μ [Debye]			2.39392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99779102	Eh
Final Single Point Energy	-852.01880815
CPCM Dielectric	-0.02539989	Eh
Nuclear Repulsion	1547.47901064	Eh
Dispersion correction	-0.021017132	Eh

Report data

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