/CRN_T ts655

Title:	/CRN_T ts655
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335172
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 ts655
O	-2.374265	0.141486	-0.688428
H	-3.110823	0.155380	-0.070084
H	-1.704623	-0.446517	-0.254822
O	0.285642	-2.005505	-0.020978
O	-0.452117	-1.052176	0.659216
C	1.038932	0.577704	-0.126668
C	0.147219	1.558334	0.445776
H	-0.863056	1.393830	0.033454
H	0.508713	2.563903	0.188912
H	0.108820	1.443347	1.535666
C	1.882177	-0.099123	-0.694035
H	1.062148	-1.332161	-0.417455
H	0.696840	-2.559851	0.663862
H	2.774392	-0.338650	-1.254415

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	H2	0.961800
O1	H3	0.991052
O4	H12	1.101611
O4	H13	0.972311
O4	O5	1.384121
C6	C11	1.221091
C6	C7	1.443772
C7	H10	1.096612
C7	H8	1.103506
C7	H9	1.099012
C11	H14	1.080484

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-903398.0977077357	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-903398.09770774	Eh
Nuclear Repulsion	NaN

Report data

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