Empenthrin-EZ_CONF222_gas

Title:	Empenthrin-EZ_CONF222_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420081
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_CONF222_gas
O	-1.018759	-0.357124	-0.243463
O	0.036475	-0.620446	1.722093
C	2.061274	1.367990	0.358057
C	2.609333	-0.027771	0.356091
C	1.216481	0.226313	-0.177656
C	1.734992	2.008557	1.685106
C	2.559095	2.360261	-0.665745
C	3.671393	-0.467168	-0.569991
C	0.049341	-0.296785	0.564078
C	4.814682	-1.073635	-0.242559
C	5.233567	-1.405126	1.157455
C	5.799869	-1.478621	-1.298239
C	-2.255445	-0.868199	0.278356
C	-3.272494	0.252381	0.273224
C	-2.606544	-2.042333	-0.511124
C	-2.871202	1.419994	1.125626
C	-4.402582	0.163245	-0.424981
C	-5.486502	1.187528	-0.537731
C	-2.881868	-3.027996	-1.135644
C	-5.446714	1.892380	-1.893746
H	2.613413	-0.496414	1.334175
H	1.099482	0.211796	-1.255741
H	2.610422	2.544996	2.055710
H	0.925852	2.734870	1.580997
H	1.441798	1.287568	2.443991
H	3.500743	2.804235	-0.338585
H	2.731264	1.912787	-1.643517
H	1.837000	3.167855	-0.797384
H	3.491722	-0.278619	-1.624556
H	4.504900	-1.118071	1.911890
H	5.417213	-2.477142	1.263021
H	6.173532	-0.904650	1.403114
H	6.772628	-1.009849	-1.129250
H	5.968390	-2.558413	-1.284113
H	5.466296	-1.206321	-2.298837
H	-2.097181	-1.189622	1.313767
H	-2.060860	1.987830	0.662630
H	-3.693284	2.111905	1.295273
H	-2.508953	1.090596	2.101903
H	-4.562238	-0.732016	-1.017991
H	-5.428336	1.928482	0.260527
H	-6.453825	0.691093	-0.421419
H	-3.119807	-3.900756	-1.694878
H	-5.525341	1.178321	-2.714157
H	-6.267724	2.602911	-1.992754
H	-4.510886	2.436093	-2.021444

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	1.340373
O1	C13	1.436275
O2	C9	1.202464
C3	C4	1.499507
C3	C6	1.509253
C3	C7	1.510165
C3	C5	1.517923
C4	C5	1.513103
C4	H21	1.084570
C4	C8	1.476032
C5	H22	1.084512
C5	C9	1.478518
C6	H25	1.087058
C6	H23	1.091555
C6	H24	1.092281
C7	H26	1.091260
C7	H27	1.088996
C7	H28	1.091310
C8	H29	1.086250
C8	C10	1.334962
C10	C11	1.498463
C10	C12	1.499689
C11	H32	1.092867
C11	H31	1.092743
C11	H30	1.087441
C12	H33	1.092961
C12	H34	1.092955
C12	H35	1.089318
C13	H36	1.095644
C13	C14	1.513312
C13	C15	1.457786
C14	C17	1.331366
C14	C16	1.500315
C15	C19	1.198900
C16	H39	1.092174
C16	H38	1.087814
C16	H37	1.092455
C17	H40	1.085653
C17	C18	1.495577
C18	H42	1.093476
C18	H41	1.090693
C18	C20	1.528783
C19	H43	1.063517
C20	H46	1.089819
C20	H45	1.090282
C20	H44	1.090475

Total SCF energy

	Value	Units
Total Energy	-851.99495507	Eh
Nuclear Repulsion	1522.09112851	Eh
Electronic Energy	-2374.08608358	Eh
One Electron Energy	-4176.98014210	Eh
Two Electron Energy	1802.89405853	Eh
Potential Energy	-1699.99758359	Eh
Kinetic Energy	848.00262853	Eh
Virial Ratio	2.00470792
Dispersion correction	-0.019652366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.88565	-7.81225	0.07341
y	12.05018	-11.61809	0.43209
z	-2.52216	2.04551	-0.47665
μ [Debye]			1.64588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99495507	Eh
Final Single Point Energy	-852.01460743
Nuclear Repulsion	1522.09112851	Eh
Dispersion correction	-0.019652366	Eh

Report data

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