/CRN_T c714

Title:	/CRN_T c714
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335202
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 c714
O	-1.446078	1.002116	0.633623
H	-1.672120	0.346145	1.301275
H	-1.140458	0.247833	-1.194536
O	0.002828	-0.867172	-2.348510
O	-0.198479	0.217831	-1.471085
C	0.559042	0.134270	-0.258818
C	-0.062454	1.200884	0.605047
H	0.111407	2.191090	0.161237
H	1.586764	0.388698	-0.550391
H	0.390846	1.195799	1.609094
C	0.485317	-1.253469	0.292832
H	0.619293	-1.925023	-0.566742
H	-0.499107	-1.459734	0.738290
H	1.263196	-1.419269	1.048684

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	0.962887
O1	C7	1.398120
H3	O5	0.982193
O4	O5	1.409834
O5	C6	1.431926
C6	H9	1.098163
C6	C11	1.495183
C6	C7	1.506714
C7	H8	1.098955
C7	H10	1.101642
C11	H14	1.097223
C11	H12	1.099001
C11	H13	1.100031

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-903553.5980492715	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-903553.59804927	Eh
Nuclear Repulsion	NaN

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