/CRN_T ts366

Title:	/CRN_T ts366
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335089
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 ts366
O	-1.951204	-0.495505	-1.118369
O	-2.519350	0.524784	-0.068400
O	-2.460261	-0.318946	0.932733
C	0.220087	0.464782	-0.549481
C	0.703488	-0.321751	0.414372
C	0.405523	1.940541	-0.643538
H	1.124989	2.334253	0.080910
H	-0.558526	2.442731	-0.470316
H	0.752320	2.231365	-1.646918
C	-0.675371	-0.101252	-1.604604
H	-0.269656	-1.006408	-2.081102
H	-0.872161	0.626864	-2.402246
H	-1.954195	-1.035708	-0.163650
C	0.403708	-1.780953	0.494071
H	0.025426	-2.213842	-0.441488
H	-0.352508	-1.950513	1.276570
H	1.301409	-2.347687	0.778984
C	1.512533	0.169072	1.563255
H	1.773316	1.229663	1.498989
H	2.443257	-0.410009	1.654769
H	0.947173	0.018519	2.495460

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	H13	1.096958
O1	C10	1.421130
O1	O2	1.570418
O2	O3	1.310588
C4	C6	1.490335
C4	C5	1.334662
C4	C10	1.495167
C5	C18	1.488420
C5	C14	1.491808
C6	H7	1.094288
C6	H9	1.100735
C6	H8	1.100723
C10	H12	1.097776
C10	H11	1.100437
C14	H17	1.099195
C14	H15	1.098072
C14	H16	1.101325
C18	H19	1.094070
C18	H20	1.099981
C18	H21	1.100593

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209145.2584457255	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20914525844573E6	Eh
Nuclear Repulsion	NaN

Report data

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