/CRN_T c600

Title:	/CRN_T c600
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334910
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 c600
O	-0.531604	1.709495	0.178651
O	-0.712969	0.464983	0.691675
C	-2.034981	-0.001418	0.420987
C	-2.688080	-0.389022	1.490286
H	1.037636	1.628123	0.920827
H	-2.211312	-0.348701	2.470505
H	-3.714372	-0.746492	1.403561
C	-2.403038	0.065898	-0.999397
H	-1.749147	-0.592031	-1.586707
H	-2.264913	1.095853	-1.350795
H	-3.445379	-0.244226	-1.128244
O	0.147630	-0.513644	0.120679
O	1.667951	0.898134	1.140579
C	1.522302	0.000081	0.137524
C	1.803991	0.579240	-1.225592
H	1.116728	1.413426	-1.406389
H	1.661539	-0.178201	-2.007201
H	2.841716	0.935811	-1.258542
C	2.335234	-1.223207	0.436833
H	2.115106	-2.026553	-0.277278
H	2.105780	-1.559789	1.454792
H	3.400182	-0.967761	0.373245

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	1.358270
O2	C3	1.427767
O2	O12	1.422807
C3	C8	1.468839
C3	C4	1.311554
C4	H7	1.090221
C4	H6	1.090762
H5	O13	0.989177
C8	H11	1.095104
C8	H10	1.096981
C8	H9	1.097897
O12	C14	1.467625
O13	C14	1.354191
C14	C15	1.507600
C14	C19	1.498959
C15	H18	1.097772
C15	H16	1.095849
C15	H17	1.097689
C19	H22	1.097000
C19	H21	1.096439
C19	H20	1.097168

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406417.3007327418	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40641730073274E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License