Empenthrin-EZ_CONF494_octanol

Title:	Empenthrin-EZ_CONF494_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419995
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_CONF494_octanol
O	-1.081538	-1.315485	-0.302049
O	-0.513011	0.812545	-0.695379
C	2.201084	-0.593812	-1.492605
C	2.342899	0.082409	-0.161757
C	1.181667	-0.854937	-0.393702
C	1.838259	0.242711	-2.694437
C	3.112672	-1.749122	-1.824894
C	3.395495	-0.297552	0.811598
C	-0.193952	-0.330208	-0.481328
C	4.479395	0.427775	1.103450
C	4.805239	1.742171	0.463291
C	5.480106	-0.045347	2.113960
C	-2.483712	-1.000603	-0.307559
C	-2.874272	-0.157061	0.888913
C	-2.903691	-0.499597	-1.612678
C	-2.406539	-0.732704	2.192971
C	-3.583138	0.962690	0.752125
C	-4.076309	1.868899	1.833410
C	-3.283886	-0.145137	-2.694410
C	-5.581594	2.099838	1.743954
H	2.072773	1.134111	-0.172962
H	1.257529	-1.834828	0.065841
H	1.299543	1.152496	-2.438288
H	2.749030	0.543204	-3.216346
H	1.228453	-0.322739	-3.402086
H	2.677931	-2.367922	-2.612317
H	4.076044	-1.383136	-2.186634
H	3.305764	-2.393761	-0.967879
H	3.265169	-1.248265	1.321263
H	5.766842	1.685128	-0.053979
H	4.062814	2.070341	-0.262136
H	4.908330	2.528021	1.216184
H	5.205821	-1.006680	2.548606
H	6.471934	-0.149046	1.665676
H	5.585436	0.674566	2.930192
H	-2.944499	-1.985552	-0.177300
H	-2.961123	-0.337154	3.041073
H	-2.516658	-1.818717	2.210188
H	-1.350397	-0.518529	2.373576
H	-3.848184	1.280781	-0.252849
H	-3.565697	2.832321	1.732109
H	-3.818879	1.493742	2.824474
H	-3.621233	0.173826	-3.654688
H	-5.915418	2.800146	2.510646
H	-5.864250	2.514266	0.774744
H	-6.134712	1.169593	1.880597

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	1.338178
O1	C13	1.437106
O2	C9	1.205612
C3	C4	1.499514
C3	C7	1.508691
C3	C6	1.508580
C3	C5	1.521508
C4	H21	1.085896
C4	C8	1.483155
C4	C5	1.510257
C5	C9	1.474906
C5	H22	1.084952
C6	H25	1.091954
C6	H23	1.087904
C6	H24	1.091874
C7	H27	1.092194
C7	H28	1.089642
C7	H26	1.091764
C8	H29	1.086553
C8	C10	1.336457
C10	C11	1.497870
C10	C12	1.498799
C11	H30	1.093390
C11	H32	1.093177
C11	H31	1.088639
C12	H33	1.090097
C12	H34	1.093359
C12	H35	1.093437
C13	H36	1.095179
C13	C15	1.459700
C13	C14	1.515139
C14	C16	1.500235
C14	C17	1.332308
C15	C19	1.200139
C16	H38	1.091717
C16	H39	1.092669
C16	H37	1.087796
C17	H40	1.086924
C17	C18	1.494527
C18	H41	1.095066
C18	C20	1.525522
C18	H42	1.090514
C19	H43	1.066618
C20	H44	1.090727
C20	H46	1.090856
C20	H45	1.091335

Solvation input


CPCM Dielectric	-0.02382661Eh
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	-852.00901668	Eh
Nuclear Repulsion	1542.11544216	Eh
Electronic Energy	-2394.12445884	Eh
One Electron Energy	-4218.23366156	Eh
Two Electron Energy	1824.10920272	Eh
Potential Energy	-1699.98200949	Eh
Kinetic Energy	847.97299281	Eh
Virial Ratio	2.00475961
Dispersion correction	-0.020222164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.36320	-9.89960	0.46361
y	5.29091	-5.90660	-0.61569
z	7.67985	-7.25149	0.42836
μ [Debye]			2.24124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00901668	Eh
Final Single Point Energy	-852.02923885
CPCM Dielectric	-0.02382661	Eh
Nuclear Repulsion	1542.11544216	Eh
Dispersion correction	-0.020222164	Eh

Report data

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