/CRN_T f390

Title:	/CRN_T f390
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335099
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 f390
O	0.392359	-0.938360	-1.285573
O	-1.206335	0.095445	0.577474
C	-2.366901	-0.026841	0.263386
C	-3.436594	0.618903	1.074789
H	-3.031679	0.922294	2.046447
H	-4.304909	-0.039932	1.202458
H	-3.781844	1.516404	0.540205
C	-2.777458	-0.783661	-0.952378
H	-3.506180	-1.560462	-0.683033
H	-1.903580	-1.237978	-1.435056
H	-3.279877	-0.103555	-1.655355
O	1.436414	-1.624989	-0.750824
O	2.564359	-0.884222	-0.968170
C	2.798793	0.018041	0.019441
C	3.957503	0.852559	-0.373641
H	4.832092	0.216624	-0.567785
H	4.203623	1.571228	0.415175
H	3.731196	1.395108	-1.301763
C	2.096727	0.122920	1.134986
H	1.253113	-0.530414	1.352018
H	-0.036482	-0.488955	-0.512714
H	2.365661	0.889845	1.859912

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	O12	1.359216
O1	H21	0.991555
O2	C3	1.208520
C3	C4	1.489834
C3	C8	1.489770
C4	H6	1.097421
C4	H5	1.095501
C4	H7	1.100221
C8	H9	1.098637
C8	H10	1.096834
C8	H11	1.099611
O12	O13	1.366833
O13	C14	1.358092
C14	C19	1.322247
C14	C15	1.481061
C15	H16	1.098641
C15	H17	1.095121
C15	H18	1.098629
C19	H20	1.088868
C19	H22	1.089044

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406591.668750535	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40659166875054E6	Eh
Nuclear Repulsion	NaN

Report data

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