/CRN_T ts649

Title:	/CRN_T ts649
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334819
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C3H8O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

14
/CRN_T ts649
O	-2.183349	-0.245622	0.148657
H	-2.882580	-0.907955	0.110886
H	-1.733546	-0.105762	-0.896730
O	-0.890620	-0.006005	-1.836607
O	0.059867	0.752407	-1.214244
C	0.607617	0.230094	-0.190640
C	1.552434	1.136566	0.489891
H	1.580653	2.108719	-0.014429
H	2.554740	0.688259	0.498352
H	1.238151	1.270272	1.533572
C	0.244850	-1.034350	0.282089
H	0.016308	-1.734437	-0.530744
H	-1.003896	-0.734768	0.505908
H	0.839371	-1.417417	1.114038

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	H3	1.146612
O1	H2	0.963866
O1	H13	1.325896
H3	O4	1.266429
O4	O5	1.365998
O5	C6	1.273030
C6	C11	1.397816
C6	C7	1.475633
C7	H10	1.098144
C7	H8	1.095544
C7	H9	1.098029
C11	H14	1.091941
C11	H13	1.303538
C11	H12	1.096837

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-903553.6529665823	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-903553.65296658	Eh
Nuclear Repulsion	NaN

Report data

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