Empenthrin-EZ_CONF429_gas

Title:	Empenthrin-EZ_CONF429_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459115
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_CONF429_gas
O	-0.724469	-0.494538	0.544051
O	-0.796677	1.287407	1.898917
C	2.150472	-0.791109	1.580093
C	2.127979	-0.240795	0.182846
C	1.315174	0.435143	1.264991
C	1.504545	-2.130793	1.842802
C	3.366561	-0.552057	2.442876
C	3.277586	0.478488	-0.406926
C	-0.164442	0.472845	1.283179
C	3.966119	0.119543	-1.492502
C	3.692357	-1.115725	-2.295865
C	5.100675	0.960242	-1.997500
C	-2.154674	-0.519747	0.459337
C	-2.621964	0.343710	-0.689373
C	-2.534574	-1.919260	0.289608
C	-2.133426	-0.062276	-2.045391
C	-3.397725	1.391347	-0.414357
C	-3.997071	2.371083	-1.369532
C	-2.880407	-3.059185	0.151541
C	-5.522613	2.285194	-1.381102
H	1.543118	-0.831430	-0.513400
H	1.723264	1.362298	1.653229
H	2.256593	-2.917777	1.760076
H	1.094206	-2.175307	2.853684
H	0.704336	-2.367917	1.147073
H	3.805520	0.433508	2.294855
H	3.108022	-0.642155	3.499267
H	4.140146	-1.290057	2.223374
H	3.576934	1.393354	0.096560
H	2.886469	-1.725317	-1.893447
H	3.437795	-0.861050	-3.327714
H	4.584543	-1.744893	-2.343798
H	6.032502	0.389824	-2.025139
H	4.913587	1.300173	-3.019346
H	5.265361	1.841196	-1.378301
H	-2.586599	-0.150450	1.393841
H	-2.528094	0.570779	-2.836113
H	-1.044288	-0.014864	-2.100240
H	-2.418607	-1.091388	-2.271767
H	-3.650524	1.567468	0.628093
H	-3.614319	2.231509	-2.380874
H	-3.697364	3.378845	-1.067561
H	-3.184847	-4.071208	0.033457
H	-5.953460	3.034492	-2.045326
H	-5.855692	1.303905	-1.718611
H	-5.937147	2.449312	-0.385634

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	1.340064
O1	C13	1.432933
O2	C9	1.200985
C3	C4	1.501882
C3	C6	1.510295
C3	C7	1.510104
C3	C5	1.516808
C4	C8	1.478782
C4	C5	1.512806
C4	H21	1.084283
C5	H22	1.084842
C5	C9	1.480208
C6	H24	1.091898
C6	H23	1.091679
C6	H25	1.086555
C7	H27	1.091294
C7	H28	1.091448
C7	H26	1.089006
C8	H29	1.086318
C8	C10	1.334689
C10	C12	1.499672
C10	C11	1.498741
C11	H31	1.092874
C11	H32	1.092770
C11	H30	1.087657
C12	H35	1.089316
C12	H33	1.092905
C12	H34	1.093034
C13	H36	1.093726
C13	C15	1.460058
C13	C14	1.511110
C14	C16	1.497424
C14	C17	1.332285
C15	C19	1.199205
C16	H39	1.091625
C16	H38	1.091548
C16	H37	1.087089
C17	C18	1.493806
C17	H40	1.087027
C18	H42	1.093890
C18	C20	1.528002
C18	H41	1.090318
C19	H43	1.063399
C20	H44	1.090078
C20	H45	1.089854
C20	H46	1.090747

Total SCF energy

	Value	Units
Total Energy	-851.99322246	Eh
Nuclear Repulsion	1550.02205811	Eh
Electronic Energy	-2402.01528057	Eh
One Electron Energy	-4232.83008354	Eh
Two Electron Energy	1830.81480297	Eh
Potential Energy	-1700.01190609	Eh
Kinetic Energy	848.01868363	Eh
Virial Ratio	2.00468685
Dispersion correction	-0.020501122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.27143	-7.91899	0.35244
y	1.68669	-2.16749	-0.48080
z	-10.61534	9.88560	-0.72974
μ [Debye]			2.39510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99322246	Eh
Final Single Point Energy	-852.01372358
Nuclear Repulsion	1550.02205811	Eh
Dispersion correction	-0.020501122	Eh

Report data

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