Empenthrin-EZ_CONF322_water

Title:	Empenthrin-EZ_CONF322_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459253
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_CONF322_water
O	-0.914158	0.043241	0.305936
O	0.216342	-0.593293	2.126240
C	2.273783	1.552972	1.024620
C	2.752522	0.171457	0.742821
C	1.340730	0.556039	0.347694
C	2.035190	1.973167	2.453384
C	2.739235	2.684979	0.140897
C	3.761793	-0.115325	-0.309315
C	0.199670	-0.055308	1.043054
C	3.720925	-1.146796	-1.156488
C	2.624336	-2.166709	-1.171028
C	4.791180	-1.355316	-2.183654
C	-2.104373	-0.558325	0.803761
C	-3.299469	-0.097171	-0.009968
C	-1.985209	-2.017215	0.744166
C	-4.598512	-0.428582	0.657958
C	-3.156503	0.520326	-1.182345
C	-4.239275	1.042797	-2.072410
C	-1.905617	-3.212611	0.663196
C	-4.124155	2.551855	-2.269267
H	2.800118	-0.472093	1.618673
H	1.172577	0.739940	-0.707312
H	1.214720	2.689974	2.520062
H	1.811142	1.138956	3.114483
H	2.929805	2.463209	2.842172
H	2.868987	2.380080	-0.897416
H	2.017793	3.503643	0.157528
H	3.693601	3.080098	0.494524
H	4.604506	0.568566	-0.367670
H	3.042342	-3.175665	-1.139235
H	1.927593	-2.070152	-0.340586
H	2.050871	-2.101914	-2.099561
H	5.296139	-2.312963	-2.034876
H	4.364546	-1.385297	-3.189474
H	5.544245	-0.568076	-2.158898
H	-2.262272	-0.259035	1.846361
H	-5.461780	-0.101911	0.084318
H	-4.700899	-1.504616	0.816394
H	-4.655815	0.040077	1.643174
H	-2.155181	0.698995	-1.560602
H	-5.231838	0.797147	-1.695226
H	-4.151443	0.554158	-3.047482
H	-1.830435	-4.274870	0.592644
H	-3.149275	2.825970	-2.675227
H	-4.883951	2.915230	-2.961805
H	-4.251685	3.083467	-1.325657

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	C13	1.423490
O1	C9	1.339279
O2	C9	1.209544
C3	C4	1.489022
C3	C6	1.508263
C3	C7	1.509653
C3	C5	1.524038
C4	C5	1.515647
C4	H21	1.087906
C4	C8	1.485888
C5	H22	1.084035
C5	C9	1.469452
C6	H23	1.091526
C6	H24	1.087730
C6	H25	1.091620
C7	H28	1.091781
C7	H26	1.089905
C7	H27	1.091314
C8	C10	1.335404
C8	H29	1.086866
C10	C11	1.497645
C10	C12	1.497997
C11	H30	1.092580
C11	H31	1.088305
C11	H32	1.093268
C12	H35	1.089709
C12	H33	1.092797
C12	H34	1.092973
C13	C15	1.464961
C13	H36	1.096139
C13	C14	1.517588
C14	C16	1.497822
C14	C17	1.332745
C15	C19	1.200776
C16	H39	1.092509
C16	H37	1.086742
C16	H38	1.092444
C17	H40	1.085194
C17	C18	1.495857
C18	H41	1.089859
C18	H42	1.094188
C18	C20	1.526192
C19	H43	1.067251
C20	H44	1.091024
C20	H45	1.090385
C20	H46	1.090539

Solvation input


CPCM Dielectric	-0.02564215Eh
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	-851.99668018	Eh
Nuclear Repulsion	1549.60664951	Eh
Electronic Energy	-2401.60332969	Eh
One Electron Energy	-4232.88390183	Eh
Two Electron Energy	1831.28057214	Eh
Potential Energy	-1699.97379980	Eh
Kinetic Energy	847.97711962	Eh
Virial Ratio	2.00474018
Dispersion correction	-0.020109342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.30981	-2.50227	-0.19246
y	8.73251	-8.16377	0.56874
z	-10.45879	9.31058	-1.14821
μ [Debye]			3.29346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99668018	Eh
Final Single Point Energy	-852.01678952
CPCM Dielectric	-0.02564215	Eh
Nuclear Repulsion	1549.60664951	Eh
Dispersion correction	-0.020109342	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License