/CRN_T f654

Title:	/CRN_T f654
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335097
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 f654
O	-2.280507	0.103056	-0.632362
H	-3.084769	0.302932	-0.144345
H	-1.766222	-0.507060	-0.031543
O	0.129581	-1.919310	-0.015871
O	-0.697384	-1.260320	0.931924
C	1.228188	0.707010	-0.230664
C	0.238381	1.558858	0.384565
H	-0.759747	1.288692	-0.008544
H	0.470047	2.607778	0.156081
H	0.232977	1.406331	1.470432
C	2.048242	0.007945	-0.772640
H	0.775679	-1.192613	-0.317711
H	0.630748	-2.578082	0.492659
H	2.834786	-0.525217	-1.281982

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	0.961742
O1	H3	0.998856
O4	O5	1.420019
O4	H12	1.018155
O4	H13	0.971469
C6	C7	1.443561
C6	C11	1.206200
C7	H9	1.098229
C7	H8	1.106248
C7	H10	1.096541
C11	H14	1.078120

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-903439.1856127419	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-903439.18561274	Eh
Nuclear Repulsion	NaN

Report data

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