/CRN_T f784

Title:	/CRN_T f784
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334881
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 f784
O	-0.874161	0.820502	1.458191
H	-0.664628	-0.321803	-0.094971
H	-0.625236	1.402677	0.690631
O	0.068460	1.858265	-0.736358
O	0.215783	0.781851	-1.499357
C	-0.191014	-0.316706	-1.099373
C	-0.005636	-1.483409	-1.961721
H	0.466418	-1.196478	-2.908594
H	-0.977775	-1.960027	-2.152575
H	0.618036	-2.227119	-1.444165
C	0.249337	0.694192	2.255850
H	0.549171	1.648747	2.722486
H	1.130586	0.315604	1.700696
H	0.040661	-0.016294	3.069260

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	H3	0.995007
O1	C11	1.383641
H2	C6	1.110477
O4	O5	1.327606
O5	C6	1.237860
C6	C7	1.462603
C7	H9	1.099383
C7	H10	1.099971
C7	H8	1.096236
C11	H12	1.104004
C11	H13	1.108208
C11	H14	1.099988

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-903529.2114664444	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-903529.21146644	Eh
Nuclear Repulsion	NaN

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