E054

Title:	E054
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200299
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C15H30O2
Calculation type:	Single point
Method:	DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

47
E054
O	-7.952257	0.149791	-0.034251
C	-6.778273	-0.500682	-0.013383
O	-6.790709	-1.705146	-0.014066
C	-5.518178	0.326195	0.013233
H	-5.551942	0.979722	0.903182
H	-5.532325	1.015767	-0.849052
C	-8.025721	1.563659	-0.046276
H	-7.558813	2.009452	0.846195
H	-9.094005	1.816703	-0.046069
H	-7.563442	1.991733	-0.949958
C	-4.252094	-0.511061	0.009579
H	-4.251476	-1.160247	-0.882130
H	-4.268080	-1.194959	0.874600
C	-2.986399	0.333263	0.037204
H	-2.986467	1.023229	-0.826823
H	-2.994197	0.978190	0.935293
C	-1.706815	-0.491318	0.020513
H	-1.701569	-1.136352	-0.877326
H	-1.706082	-1.181271	0.884290
C	-0.437160	0.348498	0.044422
H	-0.443263	1.042808	-0.816173
H	-0.440281	0.989518	0.945412
C	0.844378	-0.473108	0.016502
H	0.852023	-1.167356	0.877017
H	0.846629	-1.114181	-0.884383
C	2.113202	0.368274	0.037471
H	2.102293	1.065506	-0.820713
H	2.112980	1.006414	0.940517
C	3.395973	-0.451146	0.001587
H	3.407962	-1.148398	0.859673
H	3.395857	-1.089123	-0.901539
C	4.663810	0.391792	0.020908
H	4.649750	1.090854	-0.835732
H	4.665042	1.027945	0.925354
C	5.947403	-0.426167	-0.019790
H	5.961679	-1.125393	0.836698
H	5.945897	-1.062007	-0.924460
C	7.214617	0.417525	-0.000931
H	7.199860	1.117860	-0.856774
H	7.217006	1.052828	0.904354
C	8.499816	-0.398973	-0.043713
H	8.512619	-1.098609	0.811515
H	8.495584	-1.033075	-0.948694
C	9.758619	0.453157	-0.024190
H	9.792076	1.138243	-0.887783
H	9.809150	1.072195	0.887127
H	10.670185	-0.164618	-0.055905

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	C7	1.415826
O1	C2	1.342307
C2	C4	1.507406
C2	O3	1.204528
C4	C11	1.517887
C4	H5	1.104648
C4	H6	1.104194
C7	H10	1.101631
C7	H8	1.101471
C7	H9	1.097844
C11	C14	1.521719
C11	H12	1.102990
C11	H13	1.102830
C14	C17	1.522349
C14	H15	1.105711
C14	H16	1.105692
C17	C20	1.522461
C17	H18	1.105537
C17	H19	1.105507
C20	C23	1.522549
C20	H21	1.105770
C20	H22	1.105757
C23	C26	1.522589
C23	H25	1.105700
C23	H24	1.105678
C26	C29	1.522576
C26	H27	1.105772
C26	H28	1.105764
C29	C32	1.522606
C29	H31	1.105736
C29	H30	1.105720
C32	C35	1.522604
C32	H33	1.105766
C32	H34	1.105764
C35	C38	1.522499
C35	H37	1.105768
C35	H36	1.105754
C38	C41	1.523232
C38	H40	1.105964
C38	H39	1.105963
C41	C44	1.520228
C41	H43	1.105031
C41	H42	1.105020
C44	H46	1.102842
C44	H45	1.102840
C44	H47	1.101637

Solvation input


CPCM Dielectric	-0.01407501Eh
Parameters:
Epsilon	7.4257
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
O	2.2940
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-740.06783505	Eh
Nuclear Repulsion	1103.79429745	Eh
Electronic Energy	-1843.86213250	Eh
One Electron Energy	-3190.79283393	Eh
Two Electron Energy	1346.93070143	Eh
Potential Energy	-1477.46139404	Eh
Kinetic Energy	737.39355900	Eh
Virial Ratio	2.00362666

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.53035	-43.02936	0.50099
y	7.07961	-5.00406	2.07555
z	0.07055	-0.06485	0.00570
μ [Debye]			5.42716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-740.06783505	Eh
Final Single Point Energy	-740.06783505
CPCM Dielectric	-0.01407501	Eh
Nuclear Repulsion	1103.79429745	Eh

Report data

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