/CRN_T ts147

Title:	/CRN_T ts147
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335058
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T ts147
O	-2.670404	0.140142	0.079432
O	-1.582347	0.890135	0.457220
O	-1.124546	1.848798	-0.454743
C	-0.456968	0.082516	0.586332
C	0.017402	-0.543927	-0.532030
C	0.723726	1.616489	0.167339
H	1.043116	1.812097	-0.860133
H	1.517236	1.050482	0.692472
H	0.504128	2.536740	0.713737
C	-0.257928	-0.317422	1.994554
H	0.596271	-0.990643	2.120291
H	-1.178290	-0.843762	2.287104
H	-0.142430	0.559179	2.644269
C	1.250843	-1.347752	-0.404103
H	1.989888	-0.862182	0.252929
H	1.709106	-1.527304	-1.384413
H	1.017024	-2.325510	0.045882
C	-0.631230	-0.452173	-1.851645
H	-0.046326	0.205141	-2.513227
H	-1.654304	-0.074434	-1.739846
H	-0.623967	-1.456611	-2.301420

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	O2	1.374438
O2	C4	1.391185
O2	O3	1.400105
C4	C10	1.477381
C4	C5	1.366818
C5	C14	1.477795
C5	C18	1.473270
C6	H8	1.107152
C6	H7	1.093605
C6	H9	1.092537
C10	H12	1.099857
C10	H13	1.097224
C10	H11	1.094848
C14	H17	1.101439
C14	H16	1.096929
C14	H15	1.101660
C18	H19	1.100848
C18	H20	1.096297
C18	H21	1.100566

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208790.0072154454	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20879000721545E6	Eh
Nuclear Repulsion	NaN

Report data

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