Empenthrin-EZ_CONF57_octanol

Title:	Empenthrin-EZ_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419993
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_CONF57_octanol
O	-1.084001	-1.153971	-0.335754
O	-0.341404	-0.044159	1.463372
C	1.731856	1.013394	-0.666055
C	2.387239	-0.001429	0.222043
C	1.074853	-0.341425	-0.444431
C	1.161207	2.260231	-0.037192
C	2.292854	1.246614	-2.047246
C	3.610010	-0.732819	-0.186859
C	-0.158926	-0.474724	0.350415
C	4.831327	-0.555698	0.325503
C	5.156155	0.436972	1.399263
C	5.997017	-1.362486	-0.161298
C	-2.397214	-1.290118	0.240613
C	-3.239079	-0.083113	-0.104035
C	-2.948414	-2.525325	-0.308296
C	-3.567572	0.096546	-1.554979
C	-3.611741	0.731692	0.884205
C	-4.399621	1.995884	0.769309
C	-3.442356	-3.531474	-0.737688
C	-3.514537	3.223423	0.976594
H	2.305755	0.222685	1.281529
H	1.130905	-1.010847	-1.296455
H	1.914455	3.050991	-0.053204
H	0.293691	2.624316	-0.592737
H	0.862023	2.122062	0.999558
H	2.636993	0.329075	-2.523701
H	1.537405	1.692008	-2.697863
H	3.139708	1.935189	-2.004907
H	3.491276	-1.470825	-0.975427
H	5.548695	-0.064712	2.288355
H	5.940916	1.120163	1.062766
H	4.304838	1.042694	1.706215
H	5.710179	-2.077861	-0.932359
H	6.777148	-0.717046	-0.574617
H	6.460482	-1.919285	0.657843
H	-2.320304	-1.396926	1.326147
H	-4.306133	-0.636037	-1.890049
H	-3.966468	1.085581	-1.770315
H	-2.683849	-0.039328	-2.181713
H	-3.289943	0.484376	1.892804
H	-5.182701	1.989693	1.532720
H	-4.909603	2.067243	-0.192035
H	-3.869305	-4.429269	-1.126174
H	-2.748666	3.290272	0.201982
H	-4.104425	4.140453	0.944638
H	-3.006325	3.190611	1.941725

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	1.337149
O1	C13	1.440577
O2	C9	1.207211
C3	C7	1.508907
C3	C6	1.508546
C3	C5	1.521941
C3	C4	1.499370
C4	H21	1.085991
C4	C8	1.482330
C4	C5	1.510676
C5	H22	1.084994
C5	C9	1.473689
C6	H25	1.087866
C6	H23	1.092218
C6	H24	1.092599
C7	H28	1.092287
C7	H26	1.089642
C7	H27	1.091962
C8	C10	1.336227
C8	H29	1.086550
C10	C12	1.498905
C10	C11	1.497954
C11	H31	1.093540
C11	H32	1.088972
C11	H30	1.093736
C12	H35	1.093534
C12	H34	1.093631
C12	H33	1.090217
C13	C15	1.459746
C13	H36	1.093484
C13	C14	1.511417
C14	C16	1.498474
C14	C17	1.333942
C15	C19	1.200288
C16	H38	1.087970
C16	H37	1.092896
C16	H39	1.091890
C17	H40	1.087194
C17	C18	1.494034
C18	H42	1.090576
C18	C20	1.527479
C18	H41	1.093640
C19	H43	1.067353
C20	H46	1.091253
C20	H45	1.090841
C20	H44	1.091353

Solvation input


CPCM Dielectric	-0.02084346Eh
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	-852.01217376	Eh
Nuclear Repulsion	1542.68119678	Eh
Electronic Energy	-2394.69337054	Eh
One Electron Energy	-4218.96878838	Eh
Two Electron Energy	1824.27541785	Eh
Potential Energy	-1699.97704022	Eh
Kinetic Energy	847.96486646	Eh
Virial Ratio	2.00477297
Dispersion correction	-0.020523527	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.87790	-10.69957	0.17833
y	15.68080	-15.29673	0.38407
z	-2.95872	2.13092	-0.82780
μ [Debye]			2.36342

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01217376	Eh
Final Single Point Energy	-852.03269728
CPCM Dielectric	-0.02084346	Eh
Nuclear Repulsion	1542.68119678	Eh
Dispersion correction	-0.020523527	Eh

Report data

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