Empenthrin-EZ_CONF89_octanol

Title:	Empenthrin-EZ_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419979
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_CONF89_octanol
O	-1.006920	-1.038147	-0.366506
O	-0.252448	0.108683	1.402347
C	1.958270	0.961960	-0.665423
C	2.505058	-0.084694	0.256239
C	1.195573	-0.338277	-0.450827
C	1.468120	2.260268	-0.075109
C	2.586845	1.129348	-2.026903
C	3.690620	-0.904843	-0.096487
C	-0.063862	-0.377645	0.313574
C	4.931310	-0.682446	0.345573
C	5.294202	0.444633	1.263857
C	6.069556	-1.571433	-0.053585
C	-2.330769	-1.093281	0.196489
C	-3.112498	0.139988	-0.182933
C	-2.941760	-2.309766	-0.331293
C	-3.386909	0.336680	-1.647696
C	-3.516266	0.964226	0.783985
C	-4.327079	2.206855	0.616175
C	-3.483347	-3.293492	-0.756229
C	-5.599926	2.164942	1.457341
H	2.401523	0.158098	1.310137
H	1.229787	-1.023230	-1.291545
H	0.674698	2.697900	-0.685154
H	1.093349	2.159147	0.941199
H	2.291424	2.977744	-0.046537
H	3.477354	1.758606	-1.960684
H	2.887107	0.181288	-2.472553
H	1.890547	1.612713	-2.715263
H	3.525820	-1.743254	-0.767481
H	5.611286	0.066146	2.239594
H	6.141331	1.007855	0.864355
H	4.479359	1.148163	1.428373
H	6.556341	-2.007023	0.823313
H	5.747305	-2.388818	-0.698911
H	6.840743	-1.006477	-0.584204
H	-2.271232	-1.180487	1.284859
H	-4.390956	0.000596	-1.916212
H	-3.307153	1.383032	-1.939858
H	-2.688027	-0.222152	-2.270134
H	-3.256550	0.716177	1.810576
H	-4.584438	2.372430	-0.430744
H	-3.726195	3.067092	0.929070
H	-3.963984	-4.170400	-1.128897
H	-6.172283	3.086376	1.343606
H	-6.243622	1.335127	1.162116
H	-5.371943	2.047029	2.518075

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	1.337210
O1	C13	1.439646
O2	C9	1.207272
C3	C6	1.508085
C3	C7	1.508891
C3	C5	1.522621
C3	C4	1.497973
C4	H21	1.086448
C4	C8	1.484122
C4	C5	1.509635
C5	H22	1.084960
C5	C9	1.473783
C6	H24	1.087916
C6	H25	1.092437
C6	H23	1.092335
C7	H26	1.092409
C7	H27	1.089761
C7	H28	1.091930
C8	C10	1.335735
C8	H29	1.086428
C10	C12	1.498409
C10	C11	1.498414
C11	H31	1.092908
C11	H32	1.089031
C11	H30	1.093553
C12	H33	1.093457
C12	H35	1.093371
C12	H34	1.090142
C13	C15	1.460034
C13	H36	1.093480
C13	C14	1.508646
C14	C16	1.503170
C14	C17	1.333164
C15	C19	1.200668
C16	H38	1.089299
C16	H39	1.090027
C16	H37	1.092320
C17	C18	1.493220
C17	H40	1.087598
C18	H42	1.094976
C18	H41	1.090728
C18	C20	1.526256
C19	H43	1.067174
C20	H46	1.091346
C20	H44	1.090674
C20	H45	1.090915

Solvation input


CPCM Dielectric	-0.02062662Eh
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	-852.01150585	Eh
Nuclear Repulsion	1529.08080597	Eh
Electronic Energy	-2381.09231183	Eh
One Electron Energy	-4191.78872781	Eh
Two Electron Energy	1810.69641598	Eh
Potential Energy	-1699.98410398	Eh
Kinetic Energy	847.97259812	Eh
Virial Ratio	2.00476302
Dispersion correction	-0.020109533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.30005	-8.09044	0.20961
y	13.26702	-12.92812	0.33890
z	-2.24523	1.42584	-0.81939
μ [Debye]			2.31595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01150585	Eh
Final Single Point Energy	-852.03161539
CPCM Dielectric	-0.02062662	Eh
Nuclear Repulsion	1529.08080597	Eh
Dispersion correction	-0.020109533	Eh

Report data

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