Empenthrin-EZ_CONF296_octanol

Title:	Empenthrin-EZ_CONF296_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413202
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_CONF296_octanol
O	-0.647255	-0.851768	0.518500
O	-0.481819	0.682260	2.136546
C	2.224290	-1.631220	1.276873
C	2.201064	-0.790545	0.046683
C	1.500405	-0.293604	1.306100
C	1.459488	-2.933472	1.294396
C	3.481480	-1.682081	2.112416
C	3.385167	-0.067760	-0.478968
C	0.041772	-0.101729	1.379633
C	3.315364	0.921570	-1.374293
C	2.013004	1.436173	-1.913124
C	4.546312	1.576548	-1.919797
C	-2.061967	-0.628825	0.402130
C	-2.339675	0.555115	-0.491649
C	-2.613628	-1.858441	-0.160073
C	-1.849077	0.454027	-1.909095
C	-3.014574	1.589206	0.010708
C	-3.443528	2.818693	-0.720540
C	-3.101791	-2.847251	-0.634934
C	-4.961318	2.981689	-0.694680
H	1.515095	-1.142579	-0.718351
H	2.022460	0.479892	1.858282
H	2.136661	-3.754380	1.049444
H	1.047733	-3.136342	2.285244
H	0.643484	-2.966706	0.576242
H	4.178259	-2.424041	1.716617
H	4.001741	-0.725211	2.154068
H	3.244217	-1.969302	3.138610
H	4.363707	-0.390911	-0.136224
H	1.775032	0.972439	-2.874073
H	1.174655	1.248896	-1.243399
H	2.060644	2.511760	-2.091978
H	4.568420	2.640458	-1.668563
H	5.460443	1.121182	-1.538722
H	4.571007	1.518337	-3.011463
H	-2.499955	-0.467051	1.391066
H	-2.645272	0.138696	-2.587051
H	-1.470179	1.406223	-2.277499
H	-1.042541	-0.271540	-2.011120
H	-3.319670	1.542253	1.053497
H	-3.094082	2.807755	-1.753573
H	-2.986756	3.692292	-0.245236
H	-3.542390	-3.723649	-1.056046
H	-5.338876	3.029047	0.327942
H	-5.263635	3.899663	-1.200167
H	-5.457959	2.148310	-1.193004

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	1.333742
O1	C13	1.436891
O2	C9	1.209009
C3	C6	1.510328
C3	C4	1.490182
C3	C7	1.510379
C3	C5	1.521210
C4	C8	1.483518
C4	H21	1.086167
C4	C5	1.524469
C5	H22	1.084317
C5	C9	1.473035
C6	H24	1.092006
C6	H23	1.091996
C6	H25	1.087526
C7	H27	1.089957
C7	H26	1.092091
C7	H28	1.091725
C8	C10	1.336134
C8	H29	1.086021
C10	C12	1.497265
C10	C11	1.500432
C11	H32	1.091396
C11	H30	1.093208
C11	H31	1.089235
C12	H33	1.093395
C12	H35	1.093496
C12	H34	1.090051
C13	C14	1.509197
C13	C15	1.460259
C13	H36	1.093617
C14	C17	1.333115
C14	C16	1.503349
C15	C19	1.200642
C16	H37	1.092238
C16	H39	1.089659
C16	H38	1.089019
C17	H40	1.087519
C17	C18	1.493440
C18	C20	1.526736
C18	H41	1.090591
C18	H42	1.094408
C19	H43	1.067491
C20	H44	1.091123
C20	H45	1.090683
C20	H46	1.090642

Solvation input


CPCM Dielectric	-0.02157780Eh
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	-852.00809412	Eh
Nuclear Repulsion	1577.51783337	Eh
Electronic Energy	-2429.52592749	Eh
One Electron Energy	-4288.39485694	Eh
Two Electron Energy	1858.86892945	Eh
Potential Energy	-1699.98482741	Eh
Kinetic Energy	847.97673329	Eh
Virial Ratio	2.00475409
Dispersion correction	-0.022153650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.93176	-5.62797	0.30379
y	7.72048	-8.00697	-0.28649
z	-9.63451	8.44685	-1.18767
μ [Debye]			3.19995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00809412	Eh
Final Single Point Energy	-852.03024777
CPCM Dielectric	-0.0215778	Eh
Nuclear Repulsion	1577.51783337	Eh
Dispersion correction	-0.022153650	Eh

Report data

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