Empenthrin-EZ_CONF129_octanol

Title:	Empenthrin-EZ_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420041
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_CONF129_octanol
O	-0.984981	-0.592812	-0.323127
O	-0.062140	0.044562	1.618381
C	2.130909	1.227812	-0.300658
C	2.610824	-0.071801	0.268785
C	1.247555	-0.007570	-0.385212
C	1.797825	2.353648	0.646489
C	2.709358	1.704249	-1.610341
C	3.674721	-0.881263	-0.372295
C	0.031438	-0.162636	0.433118
C	4.918675	-1.032372	0.091328
C	5.437469	-0.367010	1.328439
C	5.908381	-1.906292	-0.617648
C	-2.276172	-0.796630	0.278683
C	-3.256033	0.186174	-0.317556
C	-2.653482	-2.183437	0.019561
C	-3.492399	0.066458	-1.791092
C	-3.842798	1.063119	0.499309
C	-4.867657	2.091401	0.142902
C	-2.985457	-3.318205	-0.188632
C	-6.268122	1.652308	0.565307
H	2.581063	-0.113603	1.353423
H	1.175577	-0.442252	-1.376449
H	1.512106	2.010892	1.638096
H	2.672388	2.996239	0.765782
H	0.988243	2.974322	0.256956
H	2.883339	0.892541	-2.316223
H	2.039886	2.421200	-2.089644
H	3.664942	2.205869	-1.442966
H	3.405422	-1.394552	-1.291266
H	5.725594	-1.107816	2.079030
H	6.340567	0.205826	1.102261
H	4.724406	0.314535	1.788752
H	5.481901	-2.379828	-1.502103
H	6.786133	-1.334577	-0.930889
H	6.276400	-2.697210	0.041602
H	-2.214694	-0.646892	1.358974
H	-2.554476	0.074321	-2.349508
H	-3.993929	-0.874183	-2.031246
H	-4.111094	0.871885	-2.180669
H	-3.589653	1.017076	1.555806
H	-4.861129	2.312100	-0.925242
H	-4.618474	3.025935	0.652789
H	-3.278413	-4.327618	-0.374184
H	-6.573995	0.751104	0.032278
H	-6.314570	1.437199	1.634135
H	-7.001578	2.431503	0.353286

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	1.337933
O1	C13	1.439059
O2	C9	1.206870
C3	C5	1.521063
C3	C6	1.508489
C3	C7	1.508928
C3	C4	1.497858
C4	C5	1.513387
C4	H21	1.085851
C4	C8	1.482595
C5	H22	1.084749
C5	C9	1.473991
C6	H24	1.091794
C6	H23	1.087383
C6	H25	1.091968
C7	H28	1.092144
C7	H26	1.089683
C7	H27	1.091761
C8	H29	1.086506
C8	C10	1.336114
C10	C11	1.497430
C10	C12	1.498633
C11	H30	1.093250
C11	H32	1.088508
C11	H31	1.093107
C12	H35	1.093435
C12	H33	1.090129
C12	H34	1.093356
C13	C14	1.510474
C13	H36	1.092351
C13	C15	1.460391
C14	C17	1.334389
C14	C16	1.497167
C15	C19	1.200521
C16	H38	1.092708
C16	H37	1.091600
C16	H39	1.087780
C17	H40	1.087377
C17	C18	1.494900
C18	H41	1.090726
C18	H42	1.093358
C18	C20	1.527263
C19	H43	1.067318
C20	H46	1.090897
C20	H45	1.091248
C20	H44	1.090801

Solvation input


CPCM Dielectric	-0.02041140Eh
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	-852.01134100	Eh
Nuclear Repulsion	1514.90854546	Eh
Electronic Energy	-2366.91988646	Eh
One Electron Energy	-4163.34002242	Eh
Two Electron Energy	1796.42013596	Eh
Potential Energy	-1699.98544715	Eh
Kinetic Energy	847.97410615	Eh
Virial Ratio	2.00476104
Dispersion correction	-0.019421009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.65667	-6.56234	0.09433
y	10.19505	-9.83554	0.35951
z	-3.98652	3.07331	-0.91322
μ [Debye]			2.50610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.011341	Eh
Final Single Point Energy	-852.03076201
CPCM Dielectric	-0.0204114	Eh
Nuclear Repulsion	1514.90854546	Eh
Dispersion correction	-0.019421009	Eh

Report data

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