/CRN_T ts550

Title:	/CRN_T ts550
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334602
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 ts550
O	0.492210	0.573248	0.633168
O	-0.520084	-0.347509	0.729223
C	-1.736544	0.238995	0.919284
C	-2.764035	-0.825407	0.989867
H	-2.502370	-1.557553	1.766184
H	-2.835336	-1.359334	0.031086
H	-3.743747	-0.394642	1.221650
C	-1.927751	1.540132	1.029100
H	-0.301704	-1.393472	-0.935594
H	-1.097104	2.240068	0.963543
H	-2.937991	1.915570	1.186575
O	0.309182	-1.409707	-1.695913
O	0.291609	0.362295	-1.613801
C	1.088644	0.418956	-0.635144
C	2.273333	1.319932	-0.691151
H	1.976974	2.356797	-0.482670
H	2.708193	1.268896	-1.695676
H	3.019234	1.010416	0.054117
C	1.848169	-1.319506	-0.534226
H	2.683448	-1.177776	-1.224339
H	1.596028	-2.395842	-0.529594
H	2.079644	-1.064554	0.514312

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	C14	1.410020
O1	O2	1.371772
O2	C3	1.363777
C3	C8	1.319688
C3	C4	1.481104
C4	H5	1.098715
C4	H7	1.095042
C4	H6	1.099738
C8	H10	1.088202
C8	H11	1.089191
H9	O12	0.975464
O13	C14	1.263426
C14	C15	1.489423
C15	H16	1.098354
C15	H17	1.095801
C15	H18	1.098905
C19	H22	1.103637
C19	H21	1.105484
C19	H20	1.092718

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406220.1884793965	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4062201884794E6	Eh
Nuclear Repulsion	NaN

Report data

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