E090

Title:	E090
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/200263
Program:	Orca 4.2.1 - RELEASE
Author:	von Wolff, Niklas
Formula:	C17H16O3
Calculation type:	Single point
Method:	DFT ( wB97M-V )

JOB |

Atomic coordinates [Å]

36
E090
O	5.265265	1.129264	-0.539490
C	3.940178	0.951199	-0.344877
C	5.980005	-0.098084	-0.303885
C	4.935838	-1.186593	-0.423480
C	3.686212	-0.481374	0.084032
H	3.719173	-0.471380	1.190640
H	4.800662	-1.476525	-1.478149
H	6.794877	-0.159124	-1.035846
O	3.149630	1.842173	-0.512930
H	6.425291	-0.053199	0.703288
H	5.195900	-2.091808	0.139528
C	2.368257	-1.063172	-0.390384
H	2.279928	-0.909953	-1.479608
H	2.421100	-2.159139	-0.272252
C	1.105904	-0.583635	0.276596
C	-0.121184	-1.028431	-0.234905
C	1.092353	0.260969	1.392715
C	-1.322937	-0.648810	0.357740
C	-0.115926	0.634620	1.983744
C	-1.332343	0.184425	1.480529
H	-0.152232	-1.685350	-1.108106
H	2.025557	0.648026	1.805388
H	-0.109005	1.290183	2.858086
H	-2.276880	0.471637	1.947537
O	-2.471663	-1.188623	-0.162929
C	-3.619306	-0.448757	-0.253542
C	-4.827308	-1.141140	-0.136903
C	-3.613241	0.923385	-0.524561
C	-6.030928	-0.456261	-0.288007
C	-4.825473	1.596030	-0.667206
C	-6.037800	0.914803	-0.548846
H	-4.804275	-2.213297	0.068639
H	-2.666048	1.457215	-0.629449
H	-6.973073	-1.002185	-0.195456
H	-4.817476	2.667682	-0.881410
H	-6.983165	1.449664	-0.662584

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	C3	1.439703
O1	C2	1.351087
C2	C5	1.516815
C2	O9	1.202931
C3	C4	1.513089
C3	H10	1.102131
C3	H8	1.097046
C4	C5	1.521995
C4	H7	1.102116
C4	H11	1.097280
C5	C12	1.516761
C5	H6	1.107144
C12	C15	1.506105
C12	H14	1.103581
C12	H13	1.103489
C15	C16	1.401864
C15	C17	1.399736
C16	C18	1.392677
C16	H21	1.093154
C17	C19	1.396019
C17	H22	1.091321
C18	C20	1.398222
C18	O25	1.371884
C19	C20	1.391248
C19	H23	1.092833
C20	H24	1.092125
O25	C26	1.368465
C26	C28	1.398664
C26	C27	1.397236
C27	C29	1.393052
C27	H32	1.091924
C28	C30	1.393666
C28	H33	1.092314
C29	C31	1.395672
C29	H34	1.092811
C30	C31	1.395642
C30	H35	1.092879
C31	H36	1.092121

Solvation input


CPCM Dielectric	-0.02185138Eh
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	-883.16653252	Eh
Nuclear Repulsion	1411.79709814	Eh
Electronic Energy	-2294.96363066	Eh
One Electron Energy	-4002.28393563	Eh
Two Electron Energy	1707.32030497	Eh
Potential Energy	-1763.47453432	Eh
Kinetic Energy	880.30800180	Eh
Virial Ratio	2.00324719

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.94389	-3.79018	1.15370
y	-4.18394	2.58684	-1.59710
z	0.94532	-0.46002	0.48530
μ [Debye]			5.15759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-883.16653252	Eh
Final Single Point Energy	-883.16653252
CPCM Dielectric	-0.02185138	Eh
Nuclear Repulsion	1411.79709814	Eh

Report data

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