E013

Title:	E013
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200339
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C13H24O3
Calculation type:	Single point
Method:	DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

40
E013
O	3.989742	-1.192506	-0.229846
C	3.017104	-0.348979	0.148737
O	3.209734	0.778624	0.526289
C	1.676865	-1.021340	-0.002171
H	1.740099	-2.037973	0.433108
H	1.513965	-1.175105	-1.089304
C	5.313273	-0.669560	-0.188467
H	5.587749	-0.367071	0.830988
H	5.417092	0.199458	-0.852287
H	5.976544	-1.471753	-0.525673
O	0.686002	-0.236996	0.567995
C	-1.400221	0.890744	0.381429
C	-0.590552	-0.328567	-0.044612
C	-1.300677	-1.630214	0.289382
C	-2.680739	-1.706113	-0.357471
C	-3.498703	-0.477376	0.029166
C	-2.776544	0.824852	-0.279666
H	-1.558177	0.796326	1.474707
H	-0.452960	-0.289856	-1.149208
H	-0.684074	-2.487414	-0.029800
H	-1.397730	-1.707830	1.388218
H	-2.531785	-1.671885	-1.455176
H	-4.478335	-0.502539	-0.475918
H	-3.716644	-0.525696	1.112739
H	-3.392639	1.676939	0.045811
H	-2.666634	0.932490	-1.374729
C	-0.637568	2.211028	0.157237
H	0.238785	2.164691	0.825394
C	-1.465700	3.419427	0.565099
H	-2.284454	3.622309	-0.143410
H	-1.917983	3.291364	1.560884
H	-0.847698	4.328864	0.602249
C	-0.099316	2.368767	-1.257414
H	0.386558	3.348010	-1.383477
H	0.658121	1.607810	-1.497700
H	-0.893340	2.307389	-2.019561
C	-3.394549	-2.999457	-0.014408
H	-2.812841	-3.882164	-0.319247
H	-3.566926	-3.082073	1.070751
H	-4.376554	-3.066544	-0.505908

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	1.423699
O1	C2	1.341972
C2	C4	1.507011
C2	O3	1.204633
C4	O11	1.386396
C4	H6	1.109972
C4	H5	1.107704
C7	H9	1.098466
C7	H8	1.098237
C7	H10	1.094143
O11	C13	1.418895
C12	C27	1.541120
C12	C17	1.528284
C12	C13	1.524400
C12	H18	1.108658
C13	C14	1.519906
C13	H19	1.113805
C14	C15	1.526024
C14	H21	1.105841
C14	H20	1.103118
C15	C16	1.525892
C15	C37	1.516560
C15	H22	1.108294
C16	C17	1.520753
C16	H24	1.106329
C16	H23	1.102462
C17	H26	1.105816
C17	H25	1.100709
C27	C33	1.521787
C27	C29	1.520652
C27	H28	1.102985
C29	H30	1.101592
C29	H31	1.101157
C29	H32	1.100174
C33	H36	1.102320
C33	H34	1.100401
C33	H35	1.100229
C37	H39	1.101866
C37	H38	1.100219
C37	H40	1.100185

Solvation input


CPCM Dielectric	-0.01041136Eh
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	-735.50207281	Eh
Nuclear Repulsion	1210.82969806	Eh
Electronic Energy	-1946.33177087	Eh
One Electron Energy	-3403.45125969	Eh
Two Electron Energy	1457.11948882	Eh
Potential Energy	-1468.56405308	Eh
Kinetic Energy	733.06198027	Eh
Virial Ratio	2.00332863

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.51518	16.48348	-0.03171
y	2.07014	-3.17396	-1.10381
z	-3.58888	2.82375	-0.76513
μ [Debye]			3.41475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-735.50207281	Eh
Final Single Point Energy	-735.50207281
CPCM Dielectric	-0.01041136	Eh
Nuclear Repulsion	1210.82969806	Eh

Report data

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