E019

Title:	E019
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200333
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C12H24O2
Calculation type:	Single point
Method:	DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

38
E019
C	1.107245	0.547380	0.000082
O	1.150128	1.756360	-0.000152
O	-0.041267	-0.147887	0.000375
C	-1.251139	0.622059	0.000289
H	-1.259480	1.281920	0.883658
H	-1.259360	1.281969	-0.883045
C	2.293513	-0.370967	0.000103
H	2.197420	-1.041734	0.870650
H	2.197384	-1.041846	-0.870356
C	-2.419194	-0.326815	0.000149
H	-2.345875	-0.988005	-0.879983
H	-2.346104	-0.988075	0.880247
C	-3.754176	0.395119	0.000008
H	-3.810923	1.064411	0.877475
H	-3.810787	1.064306	-0.877549
C	-4.949968	-0.539567	-0.000016
H	-4.891888	-1.209574	0.877315
H	-4.891690	-1.209796	-0.877164
C	-6.289220	0.176898	-0.000254
H	-6.342430	0.846827	0.876159
H	-6.342295	0.846506	-0.876919
C	-7.477158	-0.761259	-0.000166
H	-7.475928	-1.416629	0.884573
H	-8.433129	-0.218321	-0.000396
H	-7.475721	-1.417056	-0.884586
C	3.626291	0.345511	-0.000011
H	3.680153	1.015051	-0.875226
H	3.680267	1.015185	0.875096
C	4.812817	-0.600112	-0.000009
H	4.750204	-1.270149	0.877187
H	4.750075	-1.270323	-0.877064
C	6.157183	0.106665	-0.000185
H	6.214431	0.775985	-0.876688
H	6.214564	0.776186	0.876155
C	7.338338	-0.839918	-0.000148
H	8.298050	-0.303651	-0.000287
H	7.332564	-1.495327	0.884571
H	7.332423	-1.495605	-0.884655

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C7	1.500198
C1	O3	1.342563
C1	O2	1.209740
O3	C4	1.434088
C4	C10	1.504897
C4	H6	1.102646
C4	H5	1.102645
C7	C26	1.513155
C7	H9	1.103186
C7	H8	1.103184
C10	C13	1.517684
C10	H11	1.103259
C10	H12	1.103259
C13	C16	1.517747
C13	H15	1.105044
C13	H14	1.105043
C16	C19	1.518854
C16	H17	1.105438
C16	H18	1.105437
C19	C22	1.513716
C19	H20	1.104417
C19	H21	1.104415
C22	H23	1.101033
C22	H25	1.101032
C22	H24	1.099392
C26	C29	1.517250
C26	H28	1.103263
C26	H27	1.103262
C29	C32	1.518833
C29	H31	1.105597
C29	H30	1.105596
C32	C35	1.513653
C32	H33	1.104321
C32	H34	1.104320
C35	H37	1.101055
C35	H38	1.101051
C35	H36	1.099377

Solvation input


CPCM Dielectric	-0.00816970Eh
Parameters:
Epsilon	7.4257
Refrac	1.3300
Epsilon function type	CPCM
Radii (Å):
C	1.8500
O	2.2940
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-622.16215234	Eh
Nuclear Repulsion	856.80083066	Eh
Electronic Energy	-1478.96298299	Eh
One Electron Energy	-2541.36361906	Eh
Two Electron Energy	1062.40063607	Eh
Potential Energy	-1242.18291456	Eh
Kinetic Energy	620.02076222	Eh
Virial Ratio	2.00345374

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.22175	3.86461	-0.35714
y	-5.64117	4.80704	-0.83413
z	-0.00087	0.00085	-0.00002
μ [Debye]			2.30635

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-622.16215234	Eh
Final Single Point Energy	-622.16215234
CPCM Dielectric	-0.0081697	Eh
Nuclear Repulsion	856.80083066	Eh

Report data

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