/CRN_T c711

Title:	/CRN_T c711
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334759
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C3H8O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

15
/CRN_T c711
O	-1.992115	1.089281	-2.455331
O	-1.910908	-0.005048	-1.651610
H	-0.994826	-0.187444	0.689947
H	-1.559730	1.778278	-1.922765
O	-0.641029	-0.474247	-1.730144
O	0.119587	0.339609	-0.935973
C	0.069264	-0.128582	0.401619
C	0.756020	0.933362	1.208481
H	0.256438	1.903727	1.090228
H	1.801906	1.039284	0.887724
H	0.744684	0.664009	2.272360
C	0.714230	-1.479666	0.514931
H	1.776387	-1.418253	0.239944
H	0.221568	-2.197396	-0.152656
H	0.638525	-1.856914	1.543246

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	1.360190
O1	H4	0.972266
O2	O5	1.356063
H3	C7	1.104032
O5	O6	1.368067
O6	C7	1.418057
C7	C12	1.501416
C7	C8	1.500129
C8	H11	1.097505
C8	H9	1.097804
C8	H10	1.099082
C12	H14	1.097053
C12	H15	1.097943
C12	H13	1.098893

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1100524.4749216055	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.10052447492161E6	Eh
Nuclear Repulsion	NaN

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