/CRN_T c233

Title:	/CRN_T c233
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334822
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T c233
O	-1.348093	0.913247	0.003698
O	-2.103995	1.173842	1.118553
O	-1.910197	2.479127	1.458888
C	-0.137921	0.335352	0.379952
C	0.251497	-0.803019	-0.507301
C	0.841827	1.317052	0.932307
H	1.107421	2.066165	0.173085
H	1.757865	0.821204	1.271478
H	0.397069	1.841113	1.787886
C	-0.231081	-1.059189	0.882019
H	0.491718	-1.371642	1.639789
H	-1.235973	-1.469151	1.005028
H	-2.521339	2.955275	0.874540
C	1.703952	-1.013386	-0.816524
H	2.352615	-0.824788	0.047766
H	2.034084	-0.359002	-1.636836
H	1.869958	-2.053756	-1.132208
C	-0.657553	-1.164138	-1.645098
H	-0.387461	-0.606273	-2.554100
H	-1.704632	-0.941107	-1.412870
H	-0.569763	-2.236924	-1.870051

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	C4	1.392856
O1	O2	1.371933
O2	O3	1.362775
O3	H13	0.970399
C4	C6	1.492895
C4	C5	1.494909
C4	C10	1.485091
C5	C14	1.499833
C5	C10	1.492888
C5	C18	1.500454
C6	H8	1.095458
C6	H7	1.099148
C6	H9	1.097482
C10	H12	1.092249
C10	H11	1.092832
C14	H16	1.100053
C14	H17	1.099811
C14	H15	1.096964
C18	H19	1.100203
C18	H20	1.095467
C18	H21	1.099627

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209312.2402381455	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20931224023815E6	Eh
Nuclear Repulsion	NaN

Report data

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