/CRN_T c733

Title:	/CRN_T c733
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334886
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 c733
O	-0.733487	1.909415	-0.044387
H	-1.312769	1.822361	0.727105
H	-1.147027	0.673834	-0.911857
O	-2.061528	-0.951211	-0.443447
O	-0.909712	-0.325136	-0.926568
C	0.007795	-0.294936	0.264324
C	0.430010	1.142544	0.224596
H	1.129006	1.400104	-0.596332
H	0.913321	1.437184	1.168648
H	-1.688480	-0.971669	0.502605
C	1.116698	-1.262357	0.033356
H	1.748562	-1.033094	-0.846515
H	0.740184	-2.288965	-0.071584
H	1.767429	-1.258074	0.920053

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	C7	1.419214
O1	H2	0.968683
H3	O5	1.026877
O4	H10	1.017152
O4	O5	1.397160
O5	C6	1.503647
C6	C7	1.498730
C6	C11	1.489603
C7	H9	1.100743
C7	H8	1.108538
C11	H12	1.107242
C11	H14	1.099864
C11	H13	1.098499

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-903384.449459253	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-903384.44945925	Eh
Nuclear Repulsion	NaN

Report data

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