Empenthrin-EZ_CONF99_octanol

Title:	Empenthrin-EZ_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419976
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_CONF99_octanol
O	-0.979321	-1.067612	-0.401960
O	-0.231113	0.203963	1.281299
C	1.894687	1.026959	-0.892170
C	2.505899	0.062422	0.079350
C	1.189145	-0.284317	-0.583150
C	1.365323	2.335936	-0.362642
C	2.474882	1.142744	-2.280870
C	3.711339	-0.730684	-0.238314
C	-0.048547	-0.332564	0.215518
C	4.837589	-0.714751	0.479823
C	5.001666	0.131430	1.714910
C	6.015182	-1.557013	0.096865
C	-2.280210	-1.158871	0.207858
C	-3.116482	0.044300	-0.143465
C	-2.871372	-2.394536	-0.298240
C	-3.426233	0.270270	-1.595351
C	-3.550760	0.844502	0.829547
C	-4.395576	2.065177	0.620960
C	-3.394419	-3.396022	-0.704476
C	-5.003873	2.588424	1.913569
H	2.413598	0.367785	1.117425
H	1.234181	-1.017307	-1.381525
H	0.539218	2.704940	-0.974719
H	1.020304	2.276504	0.667424
H	2.157863	3.086969	-0.395408
H	3.337402	1.812868	-2.281050
H	2.800873	0.185453	-2.686045
H	1.736173	1.556172	-2.970456
H	3.665636	-1.364717	-1.118866
H	4.370541	-0.219752	2.534990
H	6.030338	0.111474	2.075095
H	4.741484	1.176327	1.537769
H	6.291981	-2.237260	0.907264
H	5.822833	-2.155936	-0.793480
H	6.895227	-0.937453	-0.096571
H	-2.179720	-1.241527	1.294016
H	-2.796776	-0.329924	-2.252098
H	-4.463439	0.015996	-1.827068
H	-3.282926	1.314447	-1.876874
H	-3.275020	0.611596	1.855077
H	-5.189598	1.853696	-0.101211
H	-3.786573	2.852282	0.162055
H	-3.853055	-4.287593	-1.070069
H	-4.230949	2.862748	2.633569
H	-5.612036	3.474815	1.731188
H	-5.643773	1.840506	2.384691

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	1.337129
O1	C13	1.439624
O2	C9	1.207096
C3	C7	1.509477
C3	C6	1.507994
C3	C5	1.520765
C3	C4	1.499254
C4	C5	1.514257
C4	C8	1.477502
C4	H21	1.085986
C5	H22	1.084760
C5	C9	1.473798
C6	H24	1.087937
C6	H25	1.092357
C6	H23	1.092361
C7	H26	1.092249
C7	H27	1.089423
C7	H28	1.091853
C8	H29	1.086029
C8	C10	1.335819
C10	C12	1.497594
C10	C11	1.506115
C11	H31	1.090091
C11	H32	1.091276
C11	H30	1.092785
C12	H35	1.093504
C12	H33	1.093664
C12	H34	1.090147
C13	C15	1.460300
C13	H36	1.093924
C13	C14	1.506784
C14	C16	1.501659
C14	C17	1.332544
C15	C19	1.200658
C16	H39	1.090916
C16	H38	1.092769
C16	H37	1.089847
C17	H40	1.087193
C17	C18	1.499090
C18	H42	1.095907
C18	H41	1.093950
C18	C20	1.521398
C19	H43	1.067194
C20	H44	1.091359
C20	H45	1.090328
C20	H46	1.091242

Solvation input


CPCM Dielectric	-0.02095501Eh
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	-852.01021281	Eh
Nuclear Repulsion	1529.31361606	Eh
Electronic Energy	-2381.32382887	Eh
One Electron Energy	-4192.26773061	Eh
Two Electron Energy	1810.94390174	Eh
Potential Energy	-1699.97670240	Eh
Kinetic Energy	847.96648959	Eh
Virial Ratio	2.00476873
Dispersion correction	-0.019734252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.15355	-8.01500	0.13855
y	13.42165	-13.17946	0.24219
z	-1.01869	0.22923	-0.78946
μ [Debye]			2.12828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01021281	Eh
Final Single Point Energy	-852.02994706
CPCM Dielectric	-0.02095501	Eh
Nuclear Repulsion	1529.31361606	Eh
Dispersion correction	-0.019734252	Eh

Report data

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