Empenthrin-EZ_CONF70_octanol

Title:	Empenthrin-EZ_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419987
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_CONF70_octanol
O	-0.758610	-0.850879	-0.228843
O	-0.029666	0.022722	1.696365
C	1.795911	1.671763	-0.284668
C	2.587514	0.601069	0.382225
C	1.280781	0.237426	-0.297116
C	1.117616	2.720619	0.562030
C	2.247152	2.195209	-1.626873
C	3.874230	0.095689	-0.163070
C	0.131373	-0.182473	0.517884
C	4.339057	-1.144751	0.008115
C	3.596205	-2.205237	0.760245
C	5.665336	-1.566211	-0.546156
C	-1.960278	-1.268771	0.411847
C	-2.980832	-0.152292	0.566025
C	-2.506556	-2.351182	-0.403213
C	-4.008280	-0.448060	1.612746
C	-2.928900	0.935159	-0.200585
C	-3.881559	2.089027	-0.198073
C	-2.992699	-3.238816	-1.048389
C	-4.781059	2.068669	-1.431984
H	2.517911	0.605109	1.467604
H	1.358455	-0.264080	-1.255023
H	0.192407	3.065654	0.095850
H	0.879960	2.376019	1.566094
H	1.774720	3.586708	0.664603
H	2.679152	1.418758	-2.258501
H	1.404698	2.627847	-2.169979
H	2.996653	2.980190	-1.504585
H	4.485261	0.804548	-0.715036
H	3.475511	-3.101777	0.147137
H	4.157900	-2.514062	1.645678
H	2.607735	-1.891184	1.089929
H	6.165939	-0.758491	-1.080396
H	6.333109	-1.908260	0.249162
H	5.552544	-2.407429	-1.235287
H	-1.729091	-1.674300	1.404024
H	-4.806222	0.290292	1.644308
H	-4.474161	-1.421975	1.442267
H	-3.549588	-0.490299	2.604093
H	-2.138616	1.011042	-0.942557
H	-3.305318	3.018652	-0.193376
H	-4.495398	2.105542	0.703171
H	-3.413256	-4.024543	-1.635490
H	-4.195131	2.064907	-2.352653
H	-5.415430	1.181232	-1.440441
H	-5.431500	2.944321	-1.458311

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	1.340312
O1	C13	1.424473
O2	C9	1.207003
C3	C5	1.524085
C3	C6	1.509000
C3	C4	1.489217
C3	C7	1.509678
C4	C5	1.517001
C4	H21	1.087616
C4	C8	1.486067
C5	H22	1.084033
C5	C9	1.470265
C6	H24	1.087830
C6	H25	1.091978
C6	H23	1.091964
C7	H26	1.090162
C7	H27	1.091727
C7	H28	1.092200
C8	C10	1.335687
C8	H29	1.086511
C10	C11	1.497384
C10	C12	1.497952
C11	H31	1.093099
C11	H32	1.088299
C11	H30	1.092819
C12	H35	1.093285
C12	H33	1.090150
C12	H34	1.093366
C13	C15	1.460944
C13	C14	1.520469
C13	H36	1.096502
C14	C16	1.496246
C14	C17	1.331517
C15	C19	1.200200
C16	H39	1.093138
C16	H38	1.092986
C16	H37	1.087599
C17	C18	1.496321
C17	H40	1.086660
C18	H41	1.093745
C18	H42	1.090556
C18	C20	1.527105
C19	H43	1.067203
C20	H44	1.091310
C20	H46	1.091115
C20	H45	1.090891

Solvation input


CPCM Dielectric	-0.02081275Eh
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	-852.01032902	Eh
Nuclear Repulsion	1558.64215213	Eh
Electronic Energy	-2410.65248115	Eh
One Electron Energy	-4250.80105767	Eh
Two Electron Energy	1840.14857652	Eh
Potential Energy	-1699.98205002	Eh
Kinetic Energy	847.97172099	Eh
Virial Ratio	2.00476267
Dispersion correction	-0.020856887	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.55316	-3.48328	0.06988
y	9.27220	-9.21171	0.06048
z	-3.57844	2.85389	-0.72455
μ [Debye]			1.85659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01032902	Eh
Final Single Point Energy	-852.03118591
CPCM Dielectric	-0.02081275	Eh
Nuclear Repulsion	1558.64215213	Eh
Dispersion correction	-0.020856887	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License