Empenthrin-EZ_CONF48_octanol

Title:	Empenthrin-EZ_CONF48_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419997
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_CONF48_octanol
O	-1.041910	-1.069185	-0.403863
O	-0.159813	-0.476578	1.565189
C	1.651983	1.180978	-0.475878
C	2.432213	0.096146	0.208689
C	1.116163	-0.242578	-0.450333
C	1.016504	2.251177	0.376910
C	2.104087	1.689470	-1.822692
C	3.678636	-0.464136	-0.354152
C	-0.055652	-0.596838	0.369792
C	4.855737	-0.566478	0.271525
C	5.121736	-0.102959	1.670944
C	6.040222	-1.176852	-0.415856
C	-2.277839	-1.390291	0.226555
C	-3.123275	-0.173936	0.570004
C	-2.990848	-2.266458	-0.700296
C	-4.204427	-0.487948	1.556326
C	-2.871396	1.017024	0.030477
C	-3.585987	2.305877	0.287718
C	-3.605518	-2.981950	-1.442622
C	-3.955997	3.019660	-1.008245
H	2.384326	0.141072	1.291645
H	1.166488	-0.759407	-1.402921
H	1.711261	3.085375	0.494795
H	0.112396	2.645259	-0.093124
H	0.753777	1.907505	1.375579
H	2.879522	2.449685	-1.705847
H	2.506204	0.903372	-2.460776
H	1.269898	2.149109	-2.356584
H	3.617967	-0.830450	-1.375227
H	5.935294	0.627466	1.680402
H	4.263116	0.359734	2.153608
H	5.450135	-0.934678	2.299865
H	6.869975	-0.467106	-0.475050
H	6.414413	-2.040804	0.140248
H	5.807304	-1.505995	-1.428694
H	-2.086807	-1.953282	1.148361
H	-4.768205	-1.375442	1.258912
H	-3.777462	-0.703098	2.539527
H	-4.916948	0.324777	1.675739
H	-2.049391	1.104653	-0.675225
H	-2.925613	2.957696	0.870039
H	-4.478779	2.158844	0.896560
H	-4.149847	-3.610225	-2.111953
H	-4.441666	3.974595	-0.803699
H	-3.071740	3.224160	-1.614718
H	-4.640286	2.421409	-1.611616

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	1.339537
O1	C13	1.424098
O2	C9	1.205938
C3	C4	1.501416
C3	C6	1.508777
C3	C7	1.508930
C3	C5	1.521272
C4	H21	1.084945
C4	C8	1.477930
C4	C5	1.510308
C5	H22	1.084928
C5	C9	1.473518
C6	H25	1.088336
C6	H23	1.092003
C6	H24	1.092540
C7	H26	1.092190
C7	H27	1.089403
C7	H28	1.091870
C8	C10	1.336979
C8	H29	1.086490
C10	C12	1.499351
C10	C11	1.497992
C11	H32	1.093226
C11	H31	1.088245
C11	H30	1.093383
C12	H34	1.093473
C12	H33	1.093496
C12	H35	1.090150
C13	C14	1.520605
C13	C15	1.461199
C13	H36	1.096895
C14	C17	1.331510
C14	C16	1.496771
C15	C19	1.200332
C16	H38	1.093285
C16	H37	1.092679
C16	H39	1.087413
C17	C18	1.495980
C17	H40	1.086916
C18	H41	1.095472
C18	H42	1.090589
C18	C20	1.525095
C19	H43	1.067252
C20	H45	1.091577
C20	H44	1.090694
C20	H46	1.090968

Solvation input


CPCM Dielectric	-0.02223989Eh
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	-852.01144774	Eh
Nuclear Repulsion	1547.44841615	Eh
Electronic Energy	-2399.45986389	Eh
One Electron Energy	-4228.32833414	Eh
Two Electron Energy	1828.86847024	Eh
Potential Energy	-1699.97444935	Eh
Kinetic Energy	847.96300160	Eh
Virial Ratio	2.00477432
Dispersion correction	-0.020532148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.59909	-8.45981	0.13928
y	14.78283	-14.35170	0.43113
z	-0.70555	0.12190	-0.58365
μ [Debye]			1.87805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01144774	Eh
Final Single Point Energy	-852.03197989
CPCM Dielectric	-0.02223989	Eh
Nuclear Repulsion	1547.44841615	Eh
Dispersion correction	-0.020532148	Eh

Report data

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