SP_TSAB6

Title:	SP_TSAB6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484621
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H15O
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

31
SP_TSAB6
C	0.144751	-3.770234	-0.037261
C	1.382197	-3.194506	-0.366596
C	1.515109	-1.828699	-0.402991
C	0.422030	-0.992612	-0.121316
C	-0.801268	-1.573789	0.219587
C	-0.948683	-2.946957	0.263869
H	2.216599	-3.849989	-0.582587
H	2.476540	-1.393260	-0.656391
H	-1.652581	-0.956775	0.486066
H	-1.902158	-3.370513	0.546158
C	0.618241	0.452384	-0.188214
H	1.638917	0.814015	-0.083425
H	0.284511	0.910968	-1.316999
H	-1.408516	1.069256	-0.387589
C	-0.226548	2.860192	-0.061297
C	-1.285640	3.690953	-0.450850
C	0.939317	3.422029	0.478913
C	-1.173038	5.064308	-0.324955
H	-2.192606	3.254139	-0.856083
C	1.044667	4.793713	0.604208
H	1.749727	2.791589	0.825848
C	-0.007594	5.612721	0.198388
H	-1.990264	5.706823	-0.628987
H	1.939967	5.231255	1.028887
H	0.080170	6.688184	0.302969
C	-0.396133	1.429081	-0.215350
O	0.111602	-5.105215	-0.023509
C	-1.116663	-5.758963	0.307510
H	-0.906608	-6.823744	0.245826
H	-1.428446	-5.503808	1.323444
H	-1.899361	-5.495933	-0.408456

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.403993
C1	O27	1.335463
C1	C6	1.401450
C2	H7	1.082837
C2	C3	1.372741
C3	H8	1.085435
C3	C4	1.404708
C4	C11	1.459790
C4	C5	1.396581
C5	H9	1.084643
C5	C6	1.381768
C6	H10	1.080834
C11	H13	1.263262
C11	H12	1.087905
C11	C26	1.408413
H14	C26	1.088145
C15	C26	1.449334
C15	C16	1.401282
C15	C17	1.402401
C16	H19	1.085176
C16	C18	1.383703
C17	H21	1.083782
C17	C20	1.381418
C18	C22	1.390289
C18	H23	1.083106
C20	C22	1.393814
C20	H24	1.083216
C22	H25	1.084094
C26	H13	1.394757
O27	C28	1.430243
C28	H30	1.092902
C28	H29	1.087054
C28	H31	1.092890

Total SCF energy

	Value	Units
Total Energy	-656.02067244764362	Eh
Nuclear Repulsion	947.10246668946024	Eh
Electronic Energy	-1603.12313748578572	Eh
One Electron Energy	-2748.32768910435789	Eh
Two Electron Energy	1145.20455161857217	Eh
Potential Energy	-1309.09216276644247	Eh
Kinetic Energy	653.07149031879874	Eh
Virial Ratio	2.00451586414744

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-2.813862007	2.371166240	-0.442695767
y	-1.251426391	2.567176443	1.315750052
z	-0.038607996	-0.196064953	-0.234672948
μ [Debye]			3.578657634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-656.02067245	Eh
Dispersion correction	-0.06662562	Eh
Final Single Point Energy	-656.08729806	Eh
Nuclear Repulsion	947.10246669	Eh

Report data

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