Empenthrin-EZ_CONF186_water

Title:	Empenthrin-EZ_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459221
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_CONF186_water
O	-0.920723	-0.307821	-0.271798
O	0.138641	-0.330028	1.706608
C	2.192241	1.409454	0.050125
C	2.726019	0.025824	0.264698
C	1.330087	0.206382	-0.299286
C	1.867473	2.250743	1.259395
C	2.682307	2.226355	-1.120465
C	3.766386	-0.580283	-0.588904
C	0.157851	-0.167260	0.508530
C	4.842794	-1.226941	-0.131748
C	5.131804	-1.397464	1.336124
C	5.831859	-1.846595	-1.070224
C	-2.187928	-0.665930	0.316613
C	-3.156650	0.467049	0.061905
C	-2.565421	-1.962547	-0.232648
C	-2.717160	1.763093	0.676660
C	-4.284407	0.278837	-0.623208
C	-5.357405	1.278159	-0.910274
C	-2.868225	-3.039283	-0.668493
C	-6.693164	0.852903	-0.306059
H	2.746724	-0.280474	1.305584
H	1.216428	0.028027	-1.362904
H	2.719433	2.890509	1.495931
H	1.012578	2.901577	1.064479
H	1.649323	1.662267	2.147524
H	1.960946	3.007319	-1.367150
H	3.626688	2.715096	-0.873378
H	2.840825	1.630007	-2.017874
H	3.625689	-0.502621	-1.662807
H	4.445752	-2.107627	1.802935
H	6.140393	-1.777444	1.496315
H	5.045704	-0.460554	1.887150
H	5.551932	-1.710437	-2.114626
H	6.828639	-1.421517	-0.927024
H	5.927093	-2.919546	-0.883079
H	-2.066046	-0.779421	1.398283
H	-1.908555	2.225578	0.107732
H	-3.525591	2.487542	0.734777
H	-2.343133	1.608487	1.690227
H	-4.487526	-0.714488	-1.014098
H	-5.471669	1.358428	-1.995386
H	-5.091630	2.274508	-0.556633
H	-3.154434	-3.990247	-1.060005
H	-6.991016	-0.135641	-0.658799
H	-6.638820	0.813732	0.782407
H	-7.484749	1.552351	-0.575993

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	1.338653
O1	C13	1.442317
O2	C9	1.209237
C3	C6	1.508501
C3	C4	1.498463
C3	C7	1.509229
C3	C5	1.520783
C4	H21	1.085215
C4	C5	1.516346
C4	C8	1.475929
C5	H22	1.084441
C5	C9	1.471840
C6	H23	1.091369
C6	H25	1.087505
C6	H24	1.091981
C7	H27	1.091685
C7	H28	1.089083
C7	H26	1.091384
C8	C10	1.336343
C8	H29	1.085861
C10	C11	1.505740
C10	C12	1.497651
C11	H32	1.090341
C11	H31	1.089632
C11	H30	1.092205
C12	H34	1.093054
C12	H35	1.093305
C12	H33	1.089804
C13	C14	1.512263
C13	H36	1.094416
C13	C15	1.457877
C14	C16	1.500268
C14	C17	1.332906
C15	C19	1.200421
C16	H37	1.091519
C16	H39	1.091383
C16	H38	1.087090
C17	H40	1.086622
C17	C18	1.494114
C18	H41	1.094060
C18	H42	1.090142
C18	C20	1.526490
C19	H43	1.067488
C20	H46	1.090275
C20	H45	1.090526
C20	H44	1.091036

Solvation input


CPCM Dielectric	-0.02455642Eh
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	-851.99769490	Eh
Nuclear Repulsion	1517.65586045	Eh
Electronic Energy	-2369.65355534	Eh
One Electron Energy	-4168.85432213	Eh
Two Electron Energy	1799.20076679	Eh
Potential Energy	-1699.97307522	Eh
Kinetic Energy	847.97538033	Eh
Virial Ratio	2.00474343
Dispersion correction	-0.019619715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.59466	-5.59005	0.00461
y	9.82130	-9.22522	0.59608
z	-1.42384	0.60164	-0.82220
μ [Debye]			2.58133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.9976949	Eh
Final Single Point Energy	-852.01731461
CPCM Dielectric	-0.02455642	Eh
Nuclear Repulsion	1517.65586045	Eh
Dispersion correction	-0.019619715	Eh

Report data

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