Empenthrin-EZ_CONF342_octanol

Title:	Empenthrin-EZ_CONF342_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459166
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_CONF342_octanol
O	-0.759798	0.205225	0.172432
O	0.269379	-0.522732	2.022430
C	2.461318	1.549299	0.967651
C	2.890460	0.136368	0.768872
C	1.519160	0.563470	0.289040
C	2.176725	2.037268	2.365850
C	3.016891	2.620825	0.060814
C	3.935839	-0.250895	-0.213558
C	0.316512	0.026850	0.947933
C	3.892374	-1.338329	-0.987570
C	2.751630	-2.309334	-0.982843
C	4.999698	-1.663931	-1.942754
C	-2.015151	-0.359419	0.594242
C	-3.097499	0.495378	-0.028673
C	-2.035735	-1.770538	0.222770
C	-3.202452	1.851290	0.601649
C	-3.845555	0.041867	-1.034772
C	-4.946606	0.752255	-1.752845
C	-2.021986	-2.933797	-0.074555
C	-6.271080	0.002973	-1.635092
H	2.863604	-0.466613	1.674153
H	1.407775	0.711534	-0.779374
H	1.424997	2.829610	2.360692
H	1.829597	1.249531	3.031912
H	3.087559	2.453035	2.802105
H	2.330032	3.467566	0.001930
H	3.968486	2.996697	0.443008
H	3.185374	2.263782	-0.955582
H	4.807119	0.395942	-0.276375
H	3.120428	-3.335053	-0.904090
H	2.046649	-2.148348	-0.169177
H	2.193763	-2.255201	-1.922233
H	4.622088	-1.753085	-2.965074
H	5.784682	-0.907549	-1.938559
H	5.457179	-2.626571	-1.699641
H	-2.099802	-0.287213	1.683899
H	-3.984571	2.463487	0.158557
H	-3.416757	1.764200	1.670251
H	-2.266120	2.406959	0.514068
H	-3.665940	-0.970726	-1.387733
H	-4.675788	0.823442	-2.811428
H	-5.069617	1.776697	-1.399593
H	-1.996448	-3.964220	-0.353681
H	-7.055718	0.510920	-2.197378
H	-6.191609	-1.013367	-2.025467
H	-6.597359	-0.065488	-0.596338

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	1.439673
O1	C9	1.338530
O2	C9	1.207810
C3	C4	1.489983
C3	C6	1.508001
C3	C7	1.509696
C3	C5	1.523166
C4	C5	1.514305
C4	H21	1.088045
C4	C8	1.485920
C5	H22	1.084361
C5	C9	1.472570
C6	H23	1.092212
C6	H24	1.088424
C6	H25	1.092153
C7	H27	1.092193
C7	H28	1.090379
C7	H26	1.091885
C8	C10	1.335476
C8	H29	1.086956
C10	C11	1.498055
C10	C12	1.498185
C11	H31	1.088562
C11	H30	1.092846
C11	H32	1.093892
C12	H34	1.090106
C12	H35	1.093192
C12	H33	1.093470
C13	H36	1.095323
C13	C15	1.459340
C13	C14	1.513333
C14	C17	1.333227
C14	C16	1.498939
C15	C19	1.200734
C16	H39	1.092317
C16	H37	1.087578
C16	H38	1.093353
C17	C18	1.494186
C17	H40	1.087285
C18	H41	1.094992
C18	H42	1.090596
C18	C20	1.526277
C19	H43	1.067865
C20	H45	1.091630
C20	H46	1.090942
C20	H44	1.090794

Solvation input


CPCM Dielectric	-0.02100689Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-852.01061016	Eh
Nuclear Repulsion	1540.09447886	Eh
Electronic Energy	-2392.10508901	Eh
One Electron Energy	-4213.77769031	Eh
Two Electron Energy	1821.67260130	Eh
Potential Energy	-1699.97030682	Eh
Kinetic Energy	847.95969667	Eh
Virial Ratio	2.00477725
Dispersion correction	-0.020203957	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.07179	-1.22334	-0.15155
y	6.39590	-5.78159	0.61431
z	-7.95512	6.88639	-1.06873
μ [Debye]			3.15689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01061016	Eh
Final Single Point Energy	-852.03081411
CPCM Dielectric	-0.02100689	Eh
Nuclear Repulsion	1540.09447886	Eh
Dispersion correction	-0.020203957	Eh

Report data

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