Empenthrin-EZ_CONF310_octanol

Title:	Empenthrin-EZ_CONF310_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459163
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_CONF310_octanol
O	-0.709819	-1.094040	0.189165
O	-0.384877	-0.240724	2.229732
C	2.202332	-2.010970	0.251266
C	2.119562	-0.682410	-0.415858
C	1.505025	-0.866665	0.968854
C	1.428595	-3.174383	-0.321903
C	3.511019	-2.433249	0.877915
C	3.283056	0.221102	-0.594459
C	0.060730	-0.707554	1.207199
C	3.179987	1.540579	-0.777044
C	1.862158	2.256971	-0.784004
C	4.383613	2.397184	-1.019527
C	-2.115005	-0.784181	0.246045
C	-2.341811	0.621150	-0.264442
C	-2.781126	-1.792950	-0.571732
C	-2.024275	0.849152	-1.710797
C	-2.775401	1.543153	0.597508
C	-3.051216	2.987397	0.334654
C	-3.361186	-2.607037	-1.236311
C	-4.513555	3.342884	0.590988
H	1.381195	-0.629405	-1.211718
H	2.078600	-0.442892	1.785363
H	1.062471	-3.834582	0.466715
H	0.580428	-2.872918	-0.931607
H	2.088835	-3.765218	-0.960337
H	4.042848	-1.604141	1.344946
H	3.339574	-3.186997	1.648922
H	4.172823	-2.873890	0.129314
H	4.269974	-0.232422	-0.611580
H	1.495049	2.391314	-1.805171
H	1.087793	1.730000	-0.228681
H	1.955826	3.256062	-0.355590
H	5.304963	1.815797	-1.055928
H	4.291526	2.943265	-1.962412
H	4.490462	3.153250	-0.236860
H	-2.477319	-0.876333	1.273350
H	-2.750981	0.350911	-2.357151
H	-2.022906	1.903699	-1.976704
H	-1.043423	0.447808	-1.974158
H	-2.970221	1.225700	1.619302
H	-2.779132	3.272236	-0.681930
H	-2.421632	3.585383	1.001159
H	-3.872208	-3.338062	-1.822505
H	-4.809909	3.104550	1.613902
H	-4.685707	4.409097	0.438628
H	-5.177684	2.799102	-0.082273

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	1.333983
O1	C13	1.440068
O2	C9	1.209161
C3	C5	1.520067
C3	C7	1.511182
C3	C4	1.488952
C3	C6	1.510206
C4	H21	1.086917
C4	C5	1.526117
C4	C8	1.483897
C5	H22	1.084094
C5	C9	1.472451
C6	H23	1.091709
C6	H25	1.092063
C6	H24	1.087202
C7	H27	1.091779
C7	H26	1.090128
C7	H28	1.092041
C8	H29	1.086271
C8	C10	1.336031
C10	C11	1.499980
C10	C12	1.497092
C11	H30	1.093435
C11	H32	1.091098
C11	H31	1.088909
C12	H34	1.093488
C12	H33	1.090056
C12	H35	1.093444
C13	C14	1.512281
C13	C15	1.459483
C13	H36	1.093215
C14	C16	1.498251
C14	C17	1.334559
C15	C19	1.200363
C16	H38	1.087556
C16	H37	1.092758
C16	H39	1.092020
C17	H40	1.087563
C17	C18	1.493656
C18	H41	1.090232
C18	C20	1.526602
C18	H42	1.094620
C19	H43	1.067316
C20	H45	1.090715
C20	H44	1.091321
C20	H46	1.090893

Solvation input


CPCM Dielectric	-0.02110368Eh
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	-852.00797723	Eh
Nuclear Repulsion	1583.47119299	Eh
Electronic Energy	-2435.47917022	Eh
One Electron Energy	-4300.27066312	Eh
Two Electron Energy	1864.79149290	Eh
Potential Energy	-1699.97999952	Eh
Kinetic Energy	847.97202228	Eh
Virial Ratio	2.00475954
Dispersion correction	-0.022351664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.55694	-6.26160	0.29535
y	11.93444	-11.67790	0.25654
z	-6.48844	5.25749	-1.23096
μ [Debye]			3.28305

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00797723	Eh
Final Single Point Energy	-852.0303289
CPCM Dielectric	-0.02110368	Eh
Nuclear Repulsion	1583.47119299	Eh
Dispersion correction	-0.022351664	Eh

Report data

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