Empenthrin-EZ_CONF263_octanol

Title:	Empenthrin-EZ_CONF263_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459157
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_CONF263_octanol
O	-0.955751	-0.071239	-0.184245
O	0.127459	-0.710065	1.670564
C	2.198379	1.393540	0.483340
C	2.711349	-0.011676	0.376162
C	1.321580	0.316534	-0.133377
C	1.887719	1.936211	1.856364
C	2.701776	2.454078	-0.466049
C	3.758825	-0.408735	-0.583698
C	0.139498	-0.213802	0.570579
C	4.779244	-1.242483	-0.354396
C	5.047849	-1.936371	0.946281
C	5.771350	-1.551953	-1.435702
C	-2.218430	-0.554484	0.313130
C	-3.257204	0.483682	-0.047463
C	-2.436263	-1.889646	-0.232255
C	-3.081044	1.767577	0.704887
C	-4.215920	0.230143	-0.938046
C	-5.320130	1.137529	-1.373387
C	-2.588027	-2.998844	-0.665409
C	-6.687593	0.585907	-0.980272
H	2.712734	-0.545374	1.320159
H	1.204028	0.392992	-1.208958
H	1.076537	2.666767	1.815559
H	1.609980	1.165334	2.572398
H	2.766864	2.446621	2.255113
H	3.660730	2.850375	-0.125405
H	2.836327	2.088861	-1.483359
H	1.998523	3.288076	-0.511028
H	3.682073	0.024035	-1.576967
H	4.307614	-1.734077	1.717299
H	5.088057	-3.019045	0.802349
H	6.023662	-1.643832	1.342009
H	5.781911	-2.620870	-1.666066
H	5.559511	-1.012526	-2.359030
H	6.787219	-1.295822	-1.122648
H	-2.172999	-0.633923	1.404112
H	-3.085079	1.586136	1.782755
H	-2.126600	2.244746	0.471180
H	-3.864697	2.490815	0.491996
H	-4.236745	-0.752523	-1.401998
H	-5.277984	1.234534	-2.462571
H	-5.200650	2.144477	-0.972896
H	-2.724282	-3.982141	-1.057710
H	-6.785959	0.509884	0.103494
H	-7.488171	1.231972	-1.343127
H	-6.852208	-0.408811	-1.398045

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	1.337779
O1	C13	1.440578
O2	C9	1.206809
C3	C4	1.499752
C3	C6	1.508707
C3	C7	1.509798
C3	C5	1.519559
C4	C5	1.516183
C4	H21	1.084420
C4	C8	1.475193
C5	H22	1.084684
C5	C9	1.474493
C6	H24	1.088161
C6	H25	1.091978
C6	H23	1.092425
C7	H26	1.092100
C7	H27	1.089223
C7	H28	1.091852
C8	C10	1.337524
C8	H29	1.086169
C10	C11	1.498462
C10	C12	1.499756
C11	H32	1.092882
C11	H31	1.092939
C11	H30	1.087814
C12	H35	1.093433
C12	H33	1.093509
C12	H34	1.090134
C13	C14	1.512239
C13	C15	1.458614
C13	H36	1.094813
C14	C16	1.498482
C14	C17	1.332875
C15	C19	1.200406
C16	H38	1.092370
C16	H39	1.087432
C16	H37	1.093040
C17	H40	1.086884
C17	C18	1.494038
C18	H42	1.090235
C18	H41	1.094307
C18	C20	1.526034
C19	H43	1.067398
C20	H44	1.090873
C20	H45	1.090866
C20	H46	1.091374

Solvation input


CPCM Dielectric	-0.02167002Eh
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	-852.01217923	Eh
Nuclear Repulsion	1513.54022189	Eh
Electronic Energy	-2365.55240112	Eh
One Electron Energy	-4160.56051602	Eh
Two Electron Energy	1795.00811490	Eh
Potential Energy	-1699.97998772	Eh
Kinetic Energy	847.96780849	Eh
Virial Ratio	2.00476949
Dispersion correction	-0.019118565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.09905	-5.13010	-0.03105
y	9.03423	-8.27122	0.76301
z	-2.21561	1.48378	-0.73183
μ [Debye]			2.68845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01217923	Eh
Final Single Point Energy	-852.0312978
CPCM Dielectric	-0.02167002	Eh
Nuclear Repulsion	1513.54022189	Eh
Dispersion correction	-0.019118565	Eh

Report data

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