/CRN_T f540

Title:	/CRN_T f540
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334996
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T f540
O	-1.451888	0.241820	-1.632239
O	-0.799560	0.321646	-0.438761
C	-1.492518	0.112155	0.631455
C	-0.778957	0.076734	1.896209
H	0.229436	-0.346930	1.734069
H	-1.363864	-0.466670	2.647044
H	-0.594407	1.100090	2.266201
C	-2.915137	-0.051902	0.413850
H	-3.082189	-0.976397	-0.162958
H	-3.244536	0.741867	-0.278170
H	-3.468238	-0.065014	1.357723
O	2.867370	1.434662	-0.057618
O	2.683462	0.511120	-1.042929
C	1.476092	0.136521	-1.183105
C	1.250843	-0.931337	-2.182164
H	1.910746	-0.751962	-3.039704
H	0.205303	-0.945523	-2.506280
H	1.524297	-1.903994	-1.748598
C	0.550426	0.717862	-0.359170
H	0.773788	1.524928	0.329460
H	2.877286	0.060566	1.425102
H	2.842245	-0.540242	1.930581

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	O2	1.362458
O2	C3	1.292068
O2	C19	1.409179
C3	C4	1.452593
C3	C8	1.448486
C4	H5	1.105729
C4	H7	1.103726
C4	H6	1.095973
C8	H11	1.094069
C8	H9	1.102409
C8	H10	1.103387
O12	O13	1.362935
O13	C14	1.271894
C14	C19	1.368825
C14	C15	1.479587
C15	H18	1.099462
C15	H16	1.096824
C15	H17	1.094718
C19	H20	1.084185

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405960.847190175	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40596084719018E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License