/CRN_T ts501

Title:	/CRN_T ts501
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334673
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 ts501
O	-1.137888	1.306380	-1.013654
O	-1.021296	1.022668	0.288078
C	-1.489091	-0.064912	0.676978
C	-1.354190	-0.376366	2.104961
H	-0.859443	0.445343	2.634439
H	-0.746092	-1.288002	2.187295
H	-2.341774	-0.570985	2.545847
C	-2.154537	-0.923947	-0.293871
H	-1.401538	-1.226355	-1.036529
H	-2.867520	-0.301693	-0.855538
H	-2.619416	-1.795849	0.176882
O	0.992475	-1.257569	0.329950
O	0.941667	-0.887157	-0.995999
C	1.542370	0.190657	-1.056442
C	1.550242	0.937851	-2.304446
H	0.666886	1.591508	-2.157862
H	1.388456	0.315587	-3.194919
H	2.449804	1.557282	-2.397603
C	1.978266	0.182632	0.864001
H	3.048722	0.328160	0.664846
H	1.905030	-0.359980	1.830204
H	1.528865	1.174747	1.003383

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	1.337383
O2	C3	1.246156
C3	C4	1.467766
C3	C8	1.457156
C4	H5	1.095595
C4	H6	1.098928
C4	H7	1.098899
C8	H11	1.094502
C8	H9	1.099999
C8	H10	1.100461
O12	O13	1.377652
O13	C14	1.235386
C14	C15	1.454605
C15	H16	1.108635
C15	H17	1.098330
C15	H18	1.096168
C19	H21	1.110559
C19	H20	1.098507
C19	H22	1.098035

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406033.7133949345	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40603371339493E6	Eh
Nuclear Repulsion	NaN

Report data

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