Empenthrin-EZ_CONF389_octanol

Title:	Empenthrin-EZ_CONF389_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420007
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF389_octanol
O	-0.834740	0.139852	0.277163
O	0.278543	-0.690545	2.032346
C	2.389669	1.514505	1.146700
C	2.826031	0.154876	0.731738
C	1.422194	0.619431	0.382805
C	2.164055	1.798878	2.610674
C	2.887802	2.712830	0.374840
C	3.797876	-0.103048	-0.358434
C	0.269383	-0.043884	1.012176
C	3.749203	-1.199337	-1.119771
C	2.671969	-2.232583	-0.935506
C	4.746129	-1.454152	-2.206000
C	-2.045050	-0.527249	0.680596
C	-3.192494	0.305794	0.153670
C	-1.993926	-1.906826	0.206584
C	-3.354145	1.601830	0.888803
C	-3.956012	-0.118946	-0.853028
C	-5.112675	0.586017	-1.485116
C	-1.920820	-3.041743	-0.177158
C	-4.800713	0.998009	-2.922043
H	2.839990	-0.576557	1.537764
H	1.257994	0.912397	-0.648040
H	3.079840	2.194859	3.054184
H	1.382581	2.548924	2.749123
H	1.885014	0.914373	3.179659
H	3.856124	3.042092	0.757704
H	3.004205	2.507899	-0.689550
H	2.193145	3.549159	0.474215
H	4.587345	0.625098	-0.520864
H	2.850450	-3.114770	-1.550652
H	2.594345	-2.566407	0.101444
H	1.688878	-1.839421	-1.210241
H	4.249802	-1.565015	-3.173989
H	5.477804	-0.650586	-2.291524
H	5.288339	-2.387342	-2.030834
H	-2.105181	-0.541448	1.774319
H	-4.126031	2.236786	0.460091
H	-3.614817	1.422509	1.935309
H	-2.426186	2.177627	0.891066
H	-3.723678	-1.082490	-1.299131
H	-5.419633	1.461247	-0.911647
H	-5.970282	-0.093239	-1.491206
H	-1.860190	-4.051197	-0.518402
H	-4.515137	0.138652	-3.530977
H	-5.669583	1.460688	-3.392091
H	-3.980518	1.716384	-2.956673

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	1.339063
O1	C13	1.439664
O2	C9	1.207891
C3	C4	1.487009
C3	C6	1.508307
C3	C7	1.509930
C3	C5	1.523385
C4	C5	1.519317
C4	H21	1.088516
C4	C8	1.483065
C5	H22	1.084173
C5	C9	1.471417
C6	H24	1.091988
C6	H25	1.088098
C6	H23	1.091863
C7	H26	1.092083
C7	H27	1.090171
C7	H28	1.091728
C8	C10	1.335609
C8	H29	1.086205
C10	C11	1.503989
C10	C12	1.496224
C11	H32	1.093857
C11	H31	1.092121
C11	H30	1.090190
C12	H34	1.090129
C12	H35	1.093398
C12	H33	1.093450
C13	C15	1.459635
C13	H36	1.095467
C13	C14	1.512693
C14	C16	1.498753
C14	C17	1.332968
C15	C19	1.200266
C16	H39	1.092088
C16	H37	1.087553
C16	H38	1.093289
C17	H40	1.086924
C17	C18	1.494783
C18	C20	1.527029
C18	H41	1.090467
C18	H42	1.094036
C19	H43	1.067296
C20	H46	1.090863
C20	H45	1.090849
C20	H44	1.091260

Solvation input


CPCM Dielectric	-0.02100633Eh
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	-852.00962366	Eh
Nuclear Repulsion	1547.76315714	Eh
Electronic Energy	-2399.77278080	Eh
One Electron Energy	-4229.14466585	Eh
Two Electron Energy	1829.37188505	Eh
Potential Energy	-1699.97553027	Eh
Kinetic Energy	847.96590660	Eh
Virial Ratio	2.00476873
Dispersion correction	-0.020411991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.59403	-2.80973	-0.21570
y	8.29597	-7.63680	0.65917
z	-9.14855	8.19382	-0.95473
μ [Debye]			2.99947

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00962366	Eh
Final Single Point Energy	-852.03003565
CPCM Dielectric	-0.02100633	Eh
Nuclear Repulsion	1547.76315714	Eh
Dispersion correction	-0.020411991	Eh

Report data

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