/CRN_E ts1354

Title:	/CRN_E ts1354
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335754
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	CH4O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

8
/CRN_E ts1354
O	-1.828922	-0.441330	0.104178
H	-1.295568	-0.306747	-0.690840
H	-1.684572	0.372524	0.604352
O	0.747719	0.247119	-0.829109
O	0.820436	0.884530	0.416544
C	1.285085	-0.317490	0.879304
H	0.398812	-0.985932	0.807386
H	1.557010	0.547326	-1.291816

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	0.966764
O1	H3	0.966111
O4	H8	0.979375
O4	O5	1.401153
O5	C6	1.369269
C6	H7	1.112415

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-697288.8653673284	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-697288.86536733	Eh
Nuclear Repulsion	NaN

Report data

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