/CRN_T c400

Title:	/CRN_T c400
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335212
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C3H6O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

12
/CRN_T c400
O	-0.601002	-0.169163	-1.413918
O	-0.057354	-0.316515	-0.084162
C	-0.911741	-0.629735	0.826384
C	-0.170244	-0.815550	2.068085
H	0.385547	0.111532	2.290014
H	0.622314	-1.564786	1.898947
H	-0.830459	-1.098348	2.893542
C	-0.023282	0.959750	-1.988544
H	-0.335006	0.889528	-3.038047
H	1.070730	0.906190	-1.914164
H	-0.407908	1.889334	-1.540733
O	1.258404	-0.162237	0.002597

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	1.444132
O1	C8	1.392265
O2	O12	1.327610
O2	C3	1.287315
C3	C4	1.458138
C4	H7	1.094183
C4	H5	1.103466
C4	H6	1.103681
C8	H10	1.097845
C8	H11	1.101181
C8	H9	1.097069

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-899814.867694659	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-899814.86769466	Eh
Nuclear Repulsion	NaN

Report data

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