/CRN_T ts744

Title:	/CRN_T ts744
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334718
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 ts744
O	-1.589860	0.237213	0.956123
H	-1.025623	-0.533191	1.464960
H	-1.942211	0.859272	1.616675
O	1.697408	1.916987	-0.791806
O	1.319170	0.771320	-1.334178
C	0.543621	0.079045	-0.645746
C	0.086001	-1.206018	-1.177617
H	0.471916	-1.357541	-2.192034
H	-1.012466	-1.230570	-1.172993
H	0.427709	-2.008610	-0.507635
C	0.142024	0.689334	0.614208
H	-0.206068	1.707018	0.340683
H	1.001343	0.865073	1.272773
H	0.087036	-0.789333	1.556587

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	1.082035
O1	H3	0.973364
O4	O5	1.322794
O5	C6	1.246860
C6	C11	1.456440
C6	C7	1.464135
C7	H9	1.098751
C7	H8	1.095870
C7	H10	1.099906
C11	H13	1.096823
C11	H12	1.109805

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-903083.4322276812	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-903083.43222768	Eh
Nuclear Repulsion	NaN

Report data

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