Empenthrin-EZ_CONF437_water

Title:	Empenthrin-EZ_CONF437_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419910
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_CONF437_water
O	-0.791242	-0.749508	0.703036
O	-0.858172	1.176951	1.834030
C	2.086401	-1.041810	1.628172
C	2.062558	-0.427923	0.264656
C	1.246035	0.200965	1.392968
C	1.457260	-2.401347	1.823070
C	3.284219	-0.834825	2.525803
C	3.195302	0.321567	-0.308935
C	-0.222797	0.268837	1.344285
C	3.452310	0.500802	-1.609640
C	2.608710	-0.018049	-2.733814
C	4.658623	1.275650	-2.048992
C	-2.210357	-0.717618	0.477602
C	-2.549970	0.192109	-0.681118
C	-2.589562	-2.099644	0.196601
C	-1.887756	-0.134669	-1.984676
C	-3.421423	1.179459	-0.469406
C	-3.935721	2.176927	-1.454300
C	-2.926510	-3.226068	-0.045911
C	-3.666761	3.607719	-0.998680
H	1.464127	-0.980902	-0.450216
H	1.664458	1.104566	1.821827
H	2.238691	-3.162843	1.787478
H	0.974840	-2.476679	2.799305
H	0.726422	-2.657592	1.060624
H	3.678849	0.179486	2.487423
H	3.013670	-1.038462	3.563366
H	4.090239	-1.518949	2.254031
H	3.880507	0.772990	0.402235
H	3.184390	-0.696896	-3.366848
H	1.713381	-0.544510	-2.411268
H	2.290684	0.804679	-3.378057
H	5.250728	1.631086	-1.206022
H	5.306599	0.664445	-2.682480
H	4.371000	2.142430	-2.649681
H	-2.727671	-0.386894	1.382722
H	-2.287649	-1.056990	-2.411393
H	-2.023302	0.651223	-2.723146
H	-0.813465	-0.283839	-1.864944
H	-3.820809	1.291193	0.536250
H	-5.016308	2.036367	-1.554909
H	-3.513564	2.017748	-2.446763
H	-3.237234	-4.222026	-0.271691
H	-2.596931	3.803646	-0.921721
H	-4.088029	4.326395	-1.701878
H	-4.110665	3.802495	-0.021380

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	1.330923
O1	C13	1.437263
O2	C9	1.211702
C3	C6	1.510677
C3	C7	1.511076
C3	C4	1.495527
C3	C5	1.518560
C4	H21	1.083950
C4	C8	1.474398
C4	C5	1.528168
C5	H22	1.084201
C5	C9	1.471205
C6	H24	1.091530
C6	H23	1.091686
C6	H25	1.086789
C7	H26	1.089051
C7	H27	1.091422
C7	H28	1.091583
C8	H29	1.085841
C8	C10	1.337913
C10	C12	1.499537
C10	C11	1.498210
C11	H30	1.092233
C11	H31	1.087571
C11	H32	1.092278
C12	H33	1.089735
C12	H35	1.093097
C12	H34	1.093047
C13	H36	1.093725
C13	C15	1.460395
C13	C14	1.511811
C14	C16	1.498190
C14	C17	1.333834
C15	C19	1.200490
C16	H37	1.092098
C16	H39	1.091187
C16	H38	1.086893
C17	H40	1.087813
C17	C18	1.493138
C18	C20	1.525482
C18	H42	1.090201
C18	H41	1.094325
C19	H43	1.067454
C20	H46	1.090919
C20	H44	1.090342
C20	H45	1.090160

Solvation input


CPCM Dielectric	-0.02747610Eh
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	-851.99721974	Eh
Nuclear Repulsion	1569.20040662	Eh
Electronic Energy	-2421.19762636	Eh
One Electron Energy	-4271.86557261	Eh
Two Electron Energy	1850.66794625	Eh
Potential Energy	-1699.98802393	Eh
Kinetic Energy	847.99080419	Eh
Virial Ratio	2.00472460
Dispersion correction	-0.021094548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.79574	-9.30290	0.49284
y	5.91917	-6.66281	-0.74364
z	-10.86138	9.76314	-1.09824
μ [Debye]			3.59646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99721974	Eh
Final Single Point Energy	-852.01831429
CPCM Dielectric	-0.0274761	Eh
Nuclear Repulsion	1569.20040662	Eh
Dispersion correction	-0.021094548	Eh

Report data

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