Empenthrin-EZ_CONF444_octanol

Title:	Empenthrin-EZ_CONF444_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413182
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_CONF444_octanol
O	-0.849322	0.182738	0.320759
O	0.221047	-0.799301	2.019735
C	2.410429	1.385152	1.301250
C	2.803885	0.035472	0.809715
C	1.427223	0.572015	0.469225
C	2.166969	1.592045	2.775365
C	2.971383	2.605855	0.612343
C	3.805504	-0.168242	-0.268985
C	0.243251	-0.085991	1.045962
C	3.708262	-1.088677	-1.232042
C	2.546530	-2.026102	-1.363723
C	4.766361	-1.239807	-2.281619
C	-2.074176	-0.486384	0.674545
C	-3.201651	0.349919	0.110365
C	-2.009614	-1.863139	0.193762
C	-3.394706	1.640665	0.847307
C	-3.930600	-0.073248	-0.922319
C	-5.066066	0.631428	-1.591718
C	-1.922052	-2.996174	-0.192847
C	-4.715200	1.014196	-3.027468
H	2.786704	-0.738965	1.573718
H	1.287962	0.928550	-0.545124
H	3.084408	1.936822	3.255891
H	1.404076	2.354562	2.943454
H	1.854456	0.685293	3.289000
H	2.306948	3.461944	0.744991
H	3.941214	2.873822	1.036967
H	3.107770	2.458183	-0.459143
H	4.685842	0.468702	-0.246238
H	1.936397	-1.764865	-2.232270
H	2.892879	-3.048491	-1.529245
H	1.894235	-2.036826	-0.493135
H	4.341610	-1.127689	-3.282868
H	5.565430	-0.506702	-2.171593
H	5.214651	-2.236146	-2.247339
H	-2.174350	-0.507104	1.765376
H	-4.128052	2.289836	0.376690
H	-3.727119	1.453969	1.870929
H	-2.463116	2.203506	0.918891
H	-3.683686	-1.035996	-1.361974
H	-5.376789	1.519488	-1.040624
H	-5.930064	-0.039518	-1.606452
H	-1.850211	-4.005505	-0.531609
H	-3.890238	1.727148	-3.054608
H	-4.418918	0.141635	-3.611633
H	-5.568356	1.472191	-3.529100

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	1.338600
O1	C13	1.439846
O2	C9	1.207285
C3	C4	1.489312
C3	C6	1.508341
C3	C7	1.509761
C3	C5	1.523204
C4	C5	1.516249
C4	H21	1.088002
C4	C8	1.486046
C5	H22	1.084165
C5	C9	1.472205
C6	H24	1.091646
C6	H25	1.087973
C6	H23	1.091545
C7	H27	1.092101
C7	H28	1.090179
C7	H26	1.091768
C8	C10	1.335715
C8	H29	1.086835
C10	C11	1.498575
C10	C12	1.498007
C11	H31	1.092078
C11	H32	1.087900
C11	H30	1.093106
C12	H34	1.089982
C12	H35	1.093083
C12	H33	1.093382
C13	C15	1.459717
C13	H36	1.095617
C13	C14	1.512912
C14	C16	1.498793
C14	C17	1.332994
C15	C19	1.200376
C16	H39	1.090768
C16	H37	1.086600
C16	H38	1.092317
C17	H40	1.086806
C17	C18	1.494639
C18	C20	1.526760
C18	H41	1.090369
C18	H42	1.094019
C19	H43	1.067085
C20	H44	1.090688
C20	H46	1.090536
C20	H45	1.091052

Solvation input


CPCM Dielectric	-0.02110180Eh
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	-852.01067963	Eh
Nuclear Repulsion	1547.63717574	Eh
Electronic Energy	-2399.64785537	Eh
One Electron Energy	-4228.90554571	Eh
Two Electron Energy	1829.25769034	Eh
Potential Energy	-1699.99010796	Eh
Kinetic Energy	847.97942834	Eh
Virial Ratio	2.00475395
Dispersion correction	-0.020318438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.93751	-3.13101	-0.19350
y	8.65866	-7.93204	0.72661
z	-9.74276	8.77901	-0.96375
μ [Debye]			3.10706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01067963	Eh
Final Single Point Energy	-852.03099807
CPCM Dielectric	-0.0211018	Eh
Nuclear Repulsion	1547.63717574	Eh
Dispersion correction	-0.020318438	Eh

Report data

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