Empenthrin-EZ_CONF84_octanol

Title:	Empenthrin-EZ_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413164
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_CONF84_octanol
O	-0.961264	-1.012551	-0.378801
O	-0.216038	0.305538	1.269322
C	1.904975	1.091723	-0.911767
C	2.519868	0.140493	0.069755
C	1.200644	-0.216182	-0.588113
C	1.362865	2.402595	-0.397916
C	2.482158	1.201053	-2.302596
C	3.714064	-0.668986	-0.248278
C	-0.033998	-0.254879	0.215762
C	4.823054	-0.776082	0.490766
C	5.055489	-0.067405	1.790550
C	5.952895	-1.659114	0.052321
C	-2.257942	-1.105191	0.241690
C	-3.121565	0.065954	-0.156147
C	-2.824595	-2.370685	-0.216112
C	-3.474183	0.179974	-1.609648
C	-3.532176	0.917176	0.783736
C	-4.402803	2.117619	0.558152
C	-3.321437	-3.400184	-0.582715
C	-5.092014	2.586653	1.832111
H	2.424762	0.453691	1.104087
H	1.245392	-0.960414	-1.375948
H	2.132641	3.172562	-0.481404
H	0.505193	2.732679	-0.988274
H	1.057561	2.363808	0.645222
H	1.745009	1.621285	-2.989741
H	3.349708	1.864621	-2.304168
H	2.799145	0.242154	-2.710840
H	3.670364	-1.237175	-1.173074
H	6.023522	0.439785	1.780754
H	4.298687	0.678196	2.027569
H	5.091601	-0.780053	2.619267
H	6.867784	-1.080556	-0.102014
H	6.186809	-2.405649	0.816387
H	5.729568	-2.187674	-0.874565
H	-2.150612	-1.140122	1.329553
H	-2.673764	-0.193219	-2.249868
H	-4.369475	-0.398615	-1.851426
H	-3.664697	1.212022	-1.900390
H	-3.212439	0.743479	1.808439
H	-5.153120	1.903984	-0.206786
H	-3.794142	2.935782	0.157617
H	-3.747226	-4.323603	-0.907103
H	-4.365398	2.864805	2.597452
H	-5.717206	3.459124	1.640283
H	-5.731244	1.807617	2.250666

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	C13	1.440474
O1	C9	1.336935
O2	C9	1.207143
C3	C4	1.498772
C3	C7	1.509801
C3	C6	1.508745
C3	C5	1.520345
C4	H21	1.084887
C4	C5	1.516694
C4	C8	1.477330
C5	H22	1.084697
C5	C9	1.473789
C6	H25	1.087590
C6	H23	1.091959
C6	H24	1.092282
C7	H27	1.092231
C7	H28	1.089326
C7	H26	1.091857
C8	H29	1.086276
C8	C10	1.336980
C10	C11	1.498562
C10	C12	1.499507
C11	H32	1.093592
C11	H31	1.088507
C11	H30	1.092898
C12	H33	1.093421
C12	H34	1.093539
C12	H35	1.090123
C13	H36	1.093703
C13	C14	1.508542
C13	C15	1.460189
C14	C16	1.500002
C14	C17	1.332877
C15	C19	1.200466
C16	H37	1.090791
C16	H38	1.093055
C16	H39	1.089013
C17	H40	1.087391
C17	C18	1.499981
C18	H42	1.095576
C18	H41	1.092587
C18	C20	1.522490
C19	H43	1.067346
C20	H44	1.091369
C20	H45	1.090353
C20	H46	1.091192

Solvation input


CPCM Dielectric	-0.02105236Eh
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	-852.01192268	Eh
Nuclear Repulsion	1527.05016173	Eh
Electronic Energy	-2379.06208441	Eh
One Electron Energy	-4187.73197488	Eh
Two Electron Energy	1808.66989047	Eh
Potential Energy	-1699.97743761	Eh
Kinetic Energy	847.96551493	Eh
Virial Ratio	2.00477190
Dispersion correction	-0.019494040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.89080	-7.75078	0.14002
y	12.49806	-12.33038	0.16768
z	-1.34442	0.55118	-0.79324
μ [Debye]			2.09132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01192268	Eh
Final Single Point Energy	-852.03141672
CPCM Dielectric	-0.02105236	Eh
Nuclear Repulsion	1527.05016173	Eh
Dispersion correction	-0.019494040	Eh

Report data

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