/CRN_T ts776

Title:	/CRN_T ts776
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334851
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 ts776
O	-1.534509	0.535987	0.169517
H	-0.322388	-1.072380	-0.999235
H	-1.910907	0.151949	-0.665226
O	-0.755147	-0.298339	-1.965924
O	0.027156	0.666253	-1.396687
C	-0.264606	0.594932	-0.125700
C	0.615844	1.334363	0.794156
H	0.357120	2.400522	0.734514
H	1.663431	1.196081	0.508397
H	0.449139	0.995070	1.821836
C	0.295882	-1.412544	0.102925
H	1.386647	-1.377821	-0.012329
H	-0.029214	-2.445014	-0.120438
H	0.021551	-1.269058	1.154195

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	C6	1.305098
O1	H3	0.992953
H2	O4	1.311833
H2	C11	1.308712
O4	O5	1.366187
O5	C6	1.305994
C6	C7	1.472442
C7	H9	1.094632
C7	H8	1.098722
C7	H10	1.095005
C11	H12	1.097386
C11	H13	1.105247
C11	H14	1.095908

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-903473.2738941115	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-903473.27389411	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License