Empenthrin-EZ_CONF39_octanol

Title:	Empenthrin-EZ_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459174
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_CONF39_octanol
O	-1.034069	-1.049758	-0.397913
O	-0.170343	-0.425015	1.568294
C	1.708854	1.205225	-0.396593
C	2.451452	0.056129	0.218213
C	1.114425	-0.194872	-0.441132
C	1.128638	2.254505	0.519282
C	2.170256	1.763828	-1.720069
C	3.667177	-0.528420	-0.388538
C	-0.058967	-0.551639	0.373894
C	4.866070	-0.632820	0.193646
C	5.188368	-0.136812	1.570078
C	6.015073	-1.280142	-0.519201
C	-2.268194	-1.370027	0.237785
C	-3.114537	-0.148370	0.560905
C	-2.978310	-2.263346	-0.673954
C	-4.124063	-0.413194	1.632801
C	-2.933812	1.000428	-0.087531
C	-3.677406	2.282520	0.111118
C	-3.592398	-2.992335	-1.403493
C	-4.506665	2.649951	-1.116805
H	2.416828	0.044949	1.302788
H	1.137517	-0.662457	-1.419794
H	0.217943	2.688133	0.099284
H	0.893538	1.876977	1.512139
H	1.848073	3.066428	0.644235
H	2.991461	2.468516	-1.572425
H	2.516302	0.993241	-2.408200
H	1.357803	2.302553	-2.211892
H	3.559906	-0.913728	-1.398730
H	4.363578	0.380911	2.055526
H	5.494685	-0.960719	2.219817
H	6.033507	0.555569	1.535972
H	6.399735	-2.130765	0.050270
H	5.738248	-1.638948	-1.510627
H	6.850595	-0.584188	-0.633579
H	-2.073336	-1.917554	1.167643
H	-4.820870	0.409774	1.772657
H	-4.714520	-1.304000	1.403734
H	-3.630858	-0.602570	2.589895
H	-2.174151	1.044444	-0.863673
H	-2.949805	3.078688	0.297337
H	-4.320459	2.245608	0.990837
H	-4.130762	-3.637640	-2.061221
H	-4.999150	3.614005	-0.982204
H	-3.885757	2.719752	-2.011639
H	-5.279655	1.904174	-1.307703

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	1.339639
O1	C13	1.424692
O2	C9	1.206246
C3	C4	1.499953
C3	C7	1.508813
C3	C6	1.508796
C3	C5	1.521710
C4	H21	1.085185
C4	C5	1.511747
C4	C8	1.479132
C5	H22	1.084872
C5	C9	1.472548
C6	H24	1.087917
C6	H25	1.091979
C6	H23	1.092610
C7	H26	1.092136
C7	H27	1.089530
C7	H28	1.091877
C8	C10	1.336855
C8	H29	1.086488
C10	C11	1.498154
C10	C12	1.499128
C11	H31	1.093075
C11	H30	1.088106
C11	H32	1.093076
C12	H34	1.090091
C12	H35	1.093404
C12	H33	1.093536
C13	C14	1.520904
C13	C15	1.460668
C13	H36	1.096536
C14	C17	1.331491
C14	C16	1.496073
C15	C19	1.200315
C16	H39	1.093226
C16	H38	1.092999
C16	H37	1.087371
C17	C18	1.495377
C17	H40	1.086931
C18	H41	1.094516
C18	H42	1.090314
C18	C20	1.526588
C19	H43	1.067174
C20	H45	1.091388
C20	H44	1.090898
C20	H46	1.090935

Solvation input


CPCM Dielectric	-0.02194542Eh
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	-852.01166338	Eh
Nuclear Repulsion	1543.73823845	Eh
Electronic Energy	-2395.74990183	Eh
One Electron Energy	-4220.95767294	Eh
Two Electron Energy	1825.20777111	Eh
Potential Energy	-1699.97992577	Eh
Kinetic Energy	847.96826239	Eh
Virial Ratio	2.00476834
Dispersion correction	-0.020372574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.06912	-7.89731	0.17181
y	14.09108	-13.67033	0.42075
z	-0.85539	0.24968	-0.60571
μ [Debye]			1.92478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01166338	Eh
Final Single Point Energy	-852.03203596
CPCM Dielectric	-0.02194542	Eh
Nuclear Repulsion	1543.73823845	Eh
Dispersion correction	-0.020372574	Eh

Report data

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