Empenthrin-EZ_CONF255_octanol

Title:	Empenthrin-EZ_CONF255_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459155
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_CONF255_octanol
O	-0.825259	-0.001189	0.011976
O	0.193159	-0.118744	1.996958
C	2.306112	1.683270	0.451253
C	2.811912	0.293882	0.635859
C	1.433941	0.502219	0.042983
C	1.956448	2.504536	1.666882
C	2.834935	2.510438	-0.695666
C	3.904316	-0.270349	-0.198949
C	0.242324	0.103864	0.810659
C	3.951571	-1.523754	-0.657171
C	2.879369	-2.537971	-0.400018
C	5.101369	-2.006935	-1.487326
C	-2.061722	-0.438502	0.599187
C	-3.159467	-0.153408	-0.398321
C	-1.974557	-1.864117	0.917267
C	-3.078331	-0.884738	-1.702353
C	-4.116525	0.704807	-0.040210
C	-5.297710	1.147514	-0.840081
C	-1.929932	-3.040695	1.155668
C	-5.213046	2.631489	-1.188754
H	2.791585	-0.053450	1.666702
H	1.343429	0.355555	-1.027625
H	2.822818	3.095638	1.970881
H	1.144705	3.202218	1.450372
H	1.662273	1.900125	2.522521
H	3.760985	3.015617	-0.413063
H	3.040806	1.912432	-1.583690
H	2.114024	3.280317	-0.977628
H	4.733455	0.394321	-0.426909
H	2.372100	-2.810435	-1.330105
H	3.311243	-3.461077	-0.005092
H	2.122034	-2.199472	0.304891
H	5.841765	-1.226170	-1.661893
H	5.606501	-2.849788	-1.007970
H	4.757150	-2.368241	-2.460231
H	-2.251841	0.120983	1.519509
H	-2.099281	-0.760685	-2.169189
H	-3.227592	-1.958402	-1.563593
H	-3.822702	-0.541578	-2.417569
H	-4.039712	1.163766	0.943005
H	-6.201724	0.974036	-0.248580
H	-5.410875	0.560059	-1.751410
H	-1.887990	-4.085014	1.373699
H	-6.103779	2.957227	-1.727500
H	-5.126209	3.247609	-0.292121
H	-4.346900	2.839816	-1.818382

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	1.337409
O1	C13	1.436976
O2	C9	1.208005
C3	C4	1.490071
C3	C5	1.523892
C3	C6	1.508143
C3	C7	1.509730
C4	C5	1.514500
C4	H21	1.087975
C4	C8	1.486138
C5	H22	1.084391
C5	C9	1.472401
C6	H25	1.088104
C6	H23	1.091977
C6	H24	1.092046
C7	H27	1.090220
C7	H28	1.091755
C7	H26	1.092080
C8	C10	1.335374
C8	H29	1.086841
C10	C11	1.498126
C10	C12	1.498218
C11	H31	1.092981
C11	H32	1.088593
C11	H30	1.093901
C12	H33	1.090071
C12	H34	1.093317
C12	H35	1.093423
C13	C15	1.463267
C13	C14	1.510412
C13	H36	1.093692
C14	C16	1.497306
C14	C17	1.334442
C15	C19	1.201317
C16	H37	1.091725
C16	H39	1.087833
C16	H38	1.092835
C17	H40	1.087775
C17	C18	1.493647
C18	C20	1.526736
C18	H42	1.090151
C18	H41	1.094171
C19	H43	1.067660
C20	H45	1.091373
C20	H46	1.090890
C20	H44	1.090760

Solvation input


CPCM Dielectric	-0.02152186Eh
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	-852.01184280	Eh
Nuclear Repulsion	1541.52670937	Eh
Electronic Energy	-2393.53855216	Eh
One Electron Energy	-4216.67107513	Eh
Two Electron Energy	1823.13252297	Eh
Potential Energy	-1699.97947106	Eh
Kinetic Energy	847.96762826	Eh
Virial Ratio	2.00476930
Dispersion correction	-0.020104253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.72480	-2.94446	-0.21966
y	6.54079	-6.27905	0.26175
z	-10.85430	9.61609	-1.23821
μ [Debye]			3.26492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.0118428	Eh
Final Single Point Energy	-852.03194705
CPCM Dielectric	-0.02152186	Eh
Nuclear Repulsion	1541.52670937	Eh
Dispersion correction	-0.020104253	Eh

Report data

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