Empenthrin-EZ_CONF205_octanol

Title:	Empenthrin-EZ_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459145
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_CONF205_octanol
O	-0.776149	-1.157598	0.289242
O	-0.524922	-0.065858	2.224748
C	2.195236	-1.865777	0.464989
C	2.018996	-0.639395	-0.359639
C	1.412969	-0.695438	1.039784
C	1.508447	-3.145330	0.050441
C	3.528051	-2.109888	1.133150
C	3.110960	0.321495	-0.652750
C	-0.040597	-0.612429	1.260160
C	2.901917	1.613414	-0.922141
C	1.528325	2.221785	-0.912133
C	4.025780	2.535704	-1.277353
C	-2.198367	-0.930847	0.311744
C	-2.509725	0.389614	-0.353107
C	-2.797996	-2.059385	-0.392628
C	-2.232434	0.469418	-1.824331
C	-2.980103	1.386302	0.398681
C	-3.303380	2.775291	-0.050535
C	-3.328503	-2.970361	-0.967130
C	-2.207298	3.762893	0.344948
H	1.280328	-0.733836	-1.151840
H	1.948627	-0.133529	1.796826
H	2.206574	-3.760663	-0.521349
H	1.198545	-3.727748	0.920706
H	0.635247	-2.984766	-0.577199
H	3.406133	-2.764464	1.998328
H	4.220862	-2.600079	0.445657
H	4.000620	-1.191299	1.481682
H	4.125773	-0.064653	-0.685013
H	0.895883	1.811214	-0.123317
H	1.574896	3.302945	-0.771771
H	1.009568	2.048076	-1.860222
H	4.093719	3.362564	-0.565158
H	4.989257	2.026075	-1.297084
H	3.864042	2.989878	-2.259121
H	-2.561722	-0.930323	1.342616
H	-2.154744	1.496947	-2.174340
H	-1.297493	-0.031155	-2.082954
H	-3.019630	-0.017477	-2.405530
H	-3.121968	1.199460	1.459961
H	-4.243478	3.082154	0.415837
H	-3.467217	2.819379	-1.128115
H	-3.802830	-3.777496	-1.480153
H	-2.025610	3.748903	1.420986
H	-1.265343	3.524126	-0.151952
H	-2.480734	4.782335	0.068802

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	1.334514
O1	C13	1.440356
O2	C9	1.209851
C3	C5	1.520534
C3	C7	1.510770
C3	C4	1.488316
C3	C6	1.510227
C4	H21	1.087259
C4	C5	1.526039
C4	C8	1.483782
C5	H22	1.084336
C5	C9	1.472518
C6	H23	1.092227
C6	H24	1.092067
C6	H25	1.087286
C7	H26	1.091726
C7	H28	1.090230
C7	H27	1.092209
C8	H29	1.086276
C8	C10	1.336161
C10	C11	1.502322
C10	C12	1.496617
C11	H30	1.091230
C11	H31	1.091227
C11	H32	1.094603
C12	H35	1.093756
C12	H34	1.090137
C12	H33	1.093405
C13	C14	1.510824
C13	C15	1.459210
C13	H36	1.093034
C14	C16	1.499253
C14	C17	1.334102
C15	C19	1.200570
C16	H37	1.088282
C16	H39	1.092949
C16	H38	1.091592
C17	H40	1.086900
C17	C18	1.495190
C18	H42	1.090855
C18	H41	1.093367
C18	C20	1.527469
C19	H43	1.067542
C20	H46	1.091002
C20	H44	1.091359
C20	H45	1.091420

Solvation input


CPCM Dielectric	-0.02081808Eh
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	-852.00722171	Eh
Nuclear Repulsion	1602.34662848	Eh
Electronic Energy	-2454.35385019	Eh
One Electron Energy	-4338.03124698	Eh
Two Electron Energy	1883.67739679	Eh
Potential Energy	-1699.96670720	Eh
Kinetic Energy	847.95948548	Eh
Virial Ratio	2.00477350
Dispersion correction	-0.023437697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.65002	-9.35166	0.29836
y	12.68048	-12.53529	0.14519
z	-7.33694	6.09157	-1.24536
μ [Debye]			3.27589

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00722171	Eh
Final Single Point Energy	-852.03065941
CPCM Dielectric	-0.02081808	Eh
Nuclear Repulsion	1602.34662848	Eh
Dispersion correction	-0.023437697	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License