/CRN_T ts486

Title:	/CRN_T ts486
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335052
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 ts486
O	-0.139065	1.333340	-0.679023
O	-0.670531	1.062098	0.553196
C	-1.460678	0.011837	0.532678
C	-1.398239	-0.676148	1.732978
H	-0.088716	-0.916357	1.531068
H	-2.048299	-1.542176	1.873373
H	-1.192590	-0.073941	2.624586
C	-2.164534	-0.331912	-0.712275
H	-1.442810	-0.431453	-1.543973
H	-2.839176	0.499603	-0.967113
H	-2.748169	-1.249305	-0.581553
O	0.758085	-0.758692	-2.184626
O	1.406157	0.478176	-2.029318
C	1.138589	0.628146	-0.725983
C	2.155344	1.430040	0.012547
H	2.301258	2.376020	-0.523954
H	3.108182	0.888872	0.052198
H	1.809749	1.642398	1.031113
C	0.912037	-0.833451	-0.359391
H	1.796082	-1.471810	-0.406811
H	-0.074987	-1.303213	-0.301882
H	0.882313	-0.762071	1.072165

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	1.369084
O1	C14	1.460103
O2	C3	1.314459
C3	C8	1.470879
C3	C4	1.384898
C4	H5	1.346596
C4	H6	1.091922
C4	H7	1.095404
C8	H10	1.100683
C8	H9	1.105675
C8	H11	1.095138
O12	O13	1.404977
O13	C14	1.338943
C14	C15	1.490721
C14	C19	1.523804
C15	H17	1.096511
C15	H16	1.097270
C15	H18	1.096362
C19	H21	1.094623
C19	H20	1.091461
C19	H22	1.433642

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406057.95284791	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40605795284791E6	Eh
Nuclear Repulsion	NaN

Report data

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