Empenthrin-EZ_CONF10_octanol

Title:	Empenthrin-EZ_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459128
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF10_octanol
O	-1.122186	-1.186359	-0.422556
O	-0.352642	-0.388090	1.519612
C	1.666923	1.024384	-0.472260
C	2.344264	-0.084747	0.273551
C	1.040413	-0.363552	-0.430646
C	1.068104	2.165811	0.309974
C	2.224785	1.446604	-1.808744
C	3.587993	-0.728820	-0.219718
C	-0.180809	-0.628052	0.349741
C	4.820343	-0.416357	0.189320
C	5.111128	0.654323	1.195550
C	6.023174	-1.136558	-0.338710
C	-2.387372	-1.450103	0.178136
C	-3.253870	-0.210631	0.331130
C	-3.051986	-2.429999	-0.677497
C	-4.309779	-0.367463	1.379477
C	-3.052215	0.871027	-0.419052
C	-3.810864	2.160378	-0.346403
C	-3.631736	-3.228458	-1.361133
C	-3.077683	3.199837	0.498472
H	2.258270	-0.005890	1.353883
H	1.101523	-0.912769	-1.364301
H	0.751872	1.883694	1.311946
H	1.807240	2.962873	0.415495
H	0.205350	2.590756	-0.208545
H	3.046485	2.153330	-1.672483
H	2.606945	0.607903	-2.390313
H	1.457739	1.942558	-2.406862
H	3.474357	-1.513351	-0.962732
H	5.566187	0.230662	2.095406
H	5.833519	1.370875	0.795504
H	4.226745	1.212490	1.499938
H	6.710861	-0.444451	-0.832185
H	6.587637	-1.604703	0.472345
H	5.757129	-1.914318	-1.054735
H	-2.239595	-1.902520	1.165992
H	-3.856428	-0.411315	2.373605
H	-5.029486	0.448030	1.379858
H	-4.867008	-1.298517	1.247302
H	-2.237037	0.863406	-1.137044
H	-4.815865	2.011994	0.051992
H	-3.937842	2.550142	-1.359625
H	-4.139413	-3.937999	-1.976492
H	-2.983269	2.867161	1.533332
H	-2.071237	3.384864	0.118567
H	-3.610131	4.152238	0.500062

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	1.339530
O1	C13	1.425162
O2	C9	1.206527
C3	C6	1.507757
C3	C7	1.508532
C3	C5	1.523356
C3	C4	1.498398
C4	C8	1.484926
C4	H21	1.086614
C4	C5	1.507864
C5	H22	1.084936
C5	C9	1.473210
C6	H23	1.087907
C6	H24	1.092138
C6	H25	1.092605
C7	H26	1.092346
C7	H27	1.089811
C7	H28	1.091822
C8	C10	1.335527
C8	H29	1.086495
C10	C12	1.498101
C10	C11	1.497802
C11	H30	1.093759
C11	H31	1.093313
C11	H32	1.089190
C12	H34	1.093430
C12	H33	1.093363
C12	H35	1.090130
C13	C14	1.520038
C13	C15	1.460827
C13	H36	1.096530
C14	C17	1.331699
C14	C16	1.496186
C15	C19	1.200419
C16	H37	1.093499
C16	H39	1.093086
C16	H38	1.087661
C17	H40	1.086318
C17	C18	1.497749
C18	H41	1.091221
C18	H42	1.093004
C18	C20	1.527037
C19	H43	1.067638
C20	H45	1.091557
C20	H44	1.091111
C20	H46	1.091133

Solvation input


CPCM Dielectric	-0.02154128Eh
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	-852.01001004	Eh
Nuclear Repulsion	1555.86718241	Eh
Electronic Energy	-2407.87719245	Eh
One Electron Energy	-4245.22147105	Eh
Two Electron Energy	1837.34427860	Eh
Potential Energy	-1699.97517965	Eh
Kinetic Energy	847.96516961	Eh
Virial Ratio	2.00477005
Dispersion correction	-0.021517870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.71544	-10.44332	0.27212
y	16.37555	-15.95171	0.42384
z	0.72331	-1.36768	-0.64437
μ [Debye]			2.07885

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01001004	Eh
Final Single Point Energy	-852.03152791
CPCM Dielectric	-0.02154128	Eh
Nuclear Repulsion	1555.86718241	Eh
Dispersion correction	-0.021517870	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License