Empenthrin-EZ_CONF201_gas

Title:	Empenthrin-EZ_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420084
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_CONF201_gas
O	-0.741455	0.118170	-0.042811
O	0.329660	0.348470	1.908672
C	2.460936	1.697897	0.010312
C	2.922468	0.351830	0.457063
C	1.543713	0.495087	-0.148526
C	2.166839	2.751739	1.049833
C	3.002815	2.265981	-1.279174
C	3.992225	-0.390325	-0.258754
C	0.352009	0.318407	0.707150
C	4.018277	-1.707576	-0.467246
C	2.935992	-2.639606	-0.015547
C	5.167523	-2.360665	-1.174364
C	-1.980052	-0.086094	0.643652
C	-3.089330	0.213519	-0.335754
C	-2.055183	-1.458128	1.144214
C	-3.116308	-0.629603	-1.572437
C	-3.951824	1.182474	-0.030905
C	-5.146162	1.631385	-0.809364
C	-2.148005	-2.583172	1.549472
C	-6.445757	1.323724	-0.067703
H	2.904700	0.210455	1.535398
H	1.422393	0.144657	-1.167248
H	1.405237	3.449734	0.696600
H	1.825616	2.330765	1.992349
H	3.071357	3.328435	1.251810
H	3.936273	2.804244	-1.101420
H	3.201490	1.495034	-2.023686
H	2.293561	2.972507	-1.713520
H	4.836478	0.199241	-0.606043
H	3.344630	-3.404493	0.649407
H	2.130577	-2.137929	0.515521
H	2.500548	-3.171040	-0.865593
H	5.922301	-1.638535	-1.483705
H	5.653166	-3.100282	-0.533042
H	4.828103	-2.896223	-2.064517
H	-2.047669	0.595036	1.496950
H	-2.223007	-0.465573	-2.176788
H	-3.137958	-1.690317	-1.315732
H	-3.981302	-0.424255	-2.198034
H	-3.807196	1.707390	0.910882
H	-5.171358	1.177537	-1.799999
H	-5.073513	2.710593	-0.973081
H	-2.221538	-3.577851	1.918176
H	-6.572323	0.249793	0.067042
H	-6.455203	1.782356	0.921848
H	-7.310606	1.700446	-0.614036

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	1.340970
O1	C13	1.430761
O2	C9	1.202106
C3	C4	1.491474
C3	C6	1.509198
C3	C7	1.509678
C3	C5	1.520947
C4	H21	1.087708
C4	C5	1.512688
C4	C8	1.485789
C5	H22	1.084119
C5	C9	1.477686
C6	H24	1.087193
C6	H25	1.091570
C6	H23	1.091791
C7	H26	1.092093
C7	H27	1.090013
C7	H28	1.091273
C8	C10	1.333903
C8	H29	1.086720
C10	C11	1.498016
C10	C12	1.499102
C11	H30	1.092795
C11	H31	1.087385
C11	H32	1.092983
C12	H34	1.092784
C12	H33	1.089428
C12	H35	1.092886
C13	C15	1.462424
C13	C14	1.509802
C13	H36	1.093905
C14	C16	1.496986
C14	C17	1.332555
C15	C19	1.199406
C16	H37	1.090932
C16	H39	1.087085
C16	H38	1.091550
C17	H40	1.087850
C17	C18	1.494645
C18	H41	1.089941
C18	H42	1.093970
C18	C20	1.527633
C19	H43	1.063361
C20	H46	1.090121
C20	H45	1.090708
C20	H44	1.089726

Total SCF energy

	Value	Units
Total Energy	-851.99498035	Eh
Nuclear Repulsion	1535.18854028	Eh
Electronic Energy	-2387.18352063	Eh
One Electron Energy	-4203.31813987	Eh
Two Electron Energy	1816.13461924	Eh
Potential Energy	-1700.01024180	Eh
Kinetic Energy	848.01526145	Eh
Virial Ratio	2.00469298
Dispersion correction	-0.019914759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.98821	-1.15353	-0.16533
y	2.63185	-2.63398	-0.00213
z	-9.35497	8.53842	-0.81655
μ [Debye]			2.11763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99498035	Eh
Final Single Point Energy	-852.01489511
Nuclear Repulsion	1535.18854028	Eh
Dispersion correction	-0.019914759	Eh

Report data

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