/CRN_E ts1496

Title:	/CRN_E ts1496
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335557
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C2H4O2
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

8
/CRN_E ts1496
O	-0.988003	0.983075	-1.037498
C	-0.722098	0.143737	-0.022463
H	-1.086722	0.549091	0.941635
H	-0.148533	-1.310199	-0.086381
O	0.836761	0.145017	0.255852
C	1.099786	-1.064436	0.203843
H	-1.130525	1.889106	-0.726051
H	2.139333	-1.335391	0.471063

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	H7	0.968609
O1	C2	1.343686
C2	H3	1.107586
C2	O5	1.583510
H4	C6	1.304963
O5	C6	1.238816
C6	H8	1.107015

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-600030.482284266	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-600030.48228427	Eh
Nuclear Repulsion	NaN

Report data

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