Empenthrin-EZ_CONF82_octanol

Title:	Empenthrin-EZ_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419982
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_CONF82_octanol
O	-0.942983	-0.959848	-0.405521
O	-0.206314	0.395466	1.216236
C	1.938195	1.154706	-0.944759
C	2.533832	0.182917	0.026691
C	1.207813	-0.142615	-0.638002
C	1.427244	2.471877	-0.415113
C	2.511047	1.266990	-2.337472
C	3.714392	-0.645576	-0.287266
C	-0.023081	-0.178907	0.170269
C	4.774222	-0.847850	0.502771
C	4.950422	-0.246764	1.864771
C	5.898416	-1.738414	0.065063
C	-2.227099	-1.077627	0.235129
C	-3.131188	0.061578	-0.167482
C	-2.759234	-2.369427	-0.190080
C	-3.514613	0.134826	-1.615169
C	-3.541967	0.918764	0.767194
C	-4.449903	2.092986	0.551992
C	-3.223508	-3.421678	-0.533707
C	-5.143324	2.533260	1.834027
H	2.436927	0.487213	1.063279
H	1.243079	-0.878232	-1.434161
H	0.576782	2.829512	-0.999659
H	1.123704	2.428714	0.628285
H	2.215632	3.223620	-0.491843
H	2.804040	0.306009	-2.758616
H	1.778034	1.709529	-3.014966
H	3.392319	1.912051	-2.338404
H	3.704616	-1.143923	-1.252331
H	5.937131	0.215400	1.954403
H	4.210509	0.512799	2.111016
H	4.902289	-1.020033	2.637127
H	6.840783	-1.186520	0.011194
H	6.057893	-2.549240	0.781291
H	5.715449	-2.186238	-0.911948
H	-2.102745	-1.090330	1.321686
H	-4.348163	-0.534777	-1.842010
H	-3.812699	1.140343	-1.907045
H	-2.688271	-0.158394	-2.264616
H	-3.190696	0.769812	1.785499
H	-5.198964	1.860817	-0.208450
H	-3.868880	2.931608	0.153002
H	-3.636133	-4.355238	-0.845842
H	-5.753570	1.731715	2.253395
H	-4.419495	2.830399	2.594925
H	-5.797862	3.386163	1.652406

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	1.439881
O1	C9	1.337020
O2	C9	1.207280
C3	C4	1.497622
C3	C7	1.510105
C3	C6	1.508819
C3	C5	1.520066
C4	H21	1.084666
C4	C5	1.518590
C4	C8	1.476039
C5	H22	1.084548
C5	C9	1.472997
C6	H24	1.087510
C6	H25	1.092044
C6	H23	1.092192
C7	H28	1.092129
C7	H26	1.089354
C7	H27	1.091855
C8	H29	1.086184
C8	C10	1.337278
C10	C11	1.499131
C10	C12	1.499501
C11	H32	1.093982
C11	H31	1.088597
C11	H30	1.093263
C12	H33	1.093410
C12	H34	1.093551
C12	H35	1.090217
C13	H36	1.093724
C13	C14	1.509059
C13	C15	1.460383
C14	C16	1.499392
C14	C17	1.333089
C15	C19	1.200359
C16	H39	1.091146
C16	H37	1.092992
C16	H38	1.088628
C17	H40	1.087439
C17	C18	1.499819
C18	H42	1.095476
C18	H41	1.092368
C18	C20	1.522592
C19	H43	1.067343
C20	H45	1.091415
C20	H46	1.090344
C20	H44	1.091212

Solvation input


CPCM Dielectric	-0.02101717Eh
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	-852.01201926	Eh
Nuclear Repulsion	1525.99476668	Eh
Electronic Energy	-2378.00678593	Eh
One Electron Energy	-4185.62911015	Eh
Two Electron Energy	1807.62232422	Eh
Potential Energy	-1699.97865336	Eh
Kinetic Energy	847.96663410	Eh
Virial Ratio	2.00477069
Dispersion correction	-0.019375141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.50386	-7.37280	0.13106
y	11.81258	-11.69727	0.11531
z	-1.07660	0.30476	-0.77184
μ [Debye]			2.01140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01201926	Eh
Final Single Point Energy	-852.0313944
CPCM Dielectric	-0.02101717	Eh
Nuclear Repulsion	1525.99476668	Eh
Dispersion correction	-0.019375141	Eh

Report data

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