Empenthrin-EZ_CONF49_octanol

Title:	Empenthrin-EZ_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459184
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_CONF49_octanol
O	-0.864868	-1.028545	-0.388602
O	-0.151159	0.030921	1.447522
C	1.616564	1.491831	-0.759999
C	2.432794	0.598773	0.110848
C	1.178637	0.048538	-0.545200
C	0.845848	2.625375	-0.129550
C	2.103103	1.816293	-2.151918
C	3.770292	0.089216	-0.281563
C	0.017624	-0.288189	0.295540
C	4.412100	-0.910942	0.328942
C	3.839123	-1.681938	1.478236
C	5.781805	-1.336802	-0.102505
C	-2.057112	-1.413802	0.290973
C	-3.075459	-0.293095	0.424615
C	-2.624901	-2.522823	-0.472140
C	-4.085635	-0.556316	1.497315
C	-3.026478	0.785576	-0.354450
C	-3.937462	1.972943	-0.297355
C	-3.128778	-3.434515	-1.068806
C	-3.303831	3.130586	0.471583
H	2.307967	0.781768	1.174673
H	1.317553	-0.600180	-1.402771
H	0.517464	2.412964	0.885823
H	1.473743	3.517780	-0.088225
H	-0.035930	2.875476	-0.723586
H	1.268550	2.124325	-2.784553
H	2.817788	2.641861	-2.126482
H	2.587676	0.971517	-2.640915
H	4.265887	0.585502	-1.110806
H	2.802082	-1.429345	1.695717
H	3.885019	-2.756245	1.280829
H	4.422014	-1.513769	2.388526
H	6.495644	-1.262023	0.722387
H	5.785609	-2.383832	-0.417774
H	6.160474	-0.735364	-0.929159
H	-1.806891	-1.781453	1.293531
H	-3.613507	-0.527446	2.483081
H	-4.897955	0.167020	1.498580
H	-4.530259	-1.549130	1.391847
H	-2.228822	0.863111	-1.088053
H	-4.899214	1.721880	0.152240
H	-4.151985	2.299532	-1.318290
H	-3.571295	-4.233310	-1.621364
H	-3.951185	4.008850	0.462435
H	-3.124566	2.857028	1.512478
H	-2.345504	3.421231	0.037279

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	1.339765
O1	C13	1.425374
O2	C9	1.207221
C3	C6	1.508771
C3	C4	1.490691
C3	C7	1.509780
C3	C5	1.523487
C4	C8	1.484094
C4	H21	1.086643
C4	C5	1.518574
C5	H22	1.084233
C5	C9	1.472474
C6	H23	1.088089
C6	H24	1.091946
C6	H25	1.092228
C7	H28	1.089759
C7	H26	1.091599
C7	H27	1.092238
C8	H29	1.086075
C8	C10	1.336020
C10	C11	1.497870
C10	C12	1.497863
C11	H31	1.093257
C11	H30	1.089291
C11	H32	1.093924
C12	H35	1.090172
C12	H34	1.093472
C12	H33	1.093437
C13	C15	1.461045
C13	C14	1.520156
C13	H36	1.096768
C14	C16	1.496805
C14	C17	1.331493
C15	C19	1.200452
C16	H37	1.093377
C16	H39	1.092929
C16	H38	1.087695
C17	H40	1.086481
C17	C18	1.497662
C18	H42	1.093155
C18	C20	1.527381
C18	H41	1.090933
C19	H43	1.067340
C20	H46	1.091552
C20	H44	1.091100
C20	H45	1.091069

Solvation input


CPCM Dielectric	-0.02117847Eh
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	-852.00976932	Eh
Nuclear Repulsion	1566.36153418	Eh
Electronic Energy	-2418.37130350	Eh
One Electron Energy	-4266.25381922	Eh
Two Electron Energy	1847.88251572	Eh
Potential Energy	-1699.96685462	Eh
Kinetic Energy	847.95708530	Eh
Virial Ratio	2.00477935
Dispersion correction	-0.021471679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.51830	-6.41689	0.10141
y	11.86367	-11.81899	0.04468
z	0.47779	-1.09041	-0.61262
μ [Debye]			1.58242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00976932	Eh
Final Single Point Energy	-852.031241
CPCM Dielectric	-0.02117847	Eh
Nuclear Repulsion	1566.36153418	Eh
Dispersion correction	-0.021471679	Eh

Report data

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