/CRN_T f294

Title:	/CRN_T f294
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335272
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T f294
O	-3.063705	-0.449404	-1.090560
O	-3.177032	0.829705	-0.588357
O	-2.946973	0.779807	0.748087
C	0.811335	0.802385	0.248637
C	0.663700	-0.568289	0.140488
C	2.103808	1.461282	-0.136909
H	2.973154	0.993224	0.347205
H	2.088326	2.516415	0.163068
H	2.276068	1.434996	-1.224134
C	-0.348340	1.493533	0.575953
H	-3.894456	-0.863647	-0.807888
H	-0.205952	2.579883	0.412284
H	-1.934906	1.024140	0.803854
C	-0.521321	-1.303518	0.608731
H	-0.992562	-0.824288	1.471892
H	-0.266873	-2.350296	0.820924
H	-1.291300	-1.282855	-0.183839
C	1.719597	-1.392820	-0.481411
H	2.343616	-1.798414	0.333173
H	2.374455	-0.827206	-1.153044
H	1.289362	-2.254630	-1.008154

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	1.378830
O1	H11	0.970385
O2	O3	1.357018
O3	H13	1.042636
C4	C6	1.501092
C4	C5	1.382837
C4	C10	1.389125
C5	C18	1.477000
C5	C14	1.471084
C6	H8	1.097056
C6	H9	1.101101
C6	H7	1.099639
C10	H12	1.107799
C14	H16	1.097959
C14	H15	1.093973
C14	H17	1.105198
C18	H19	1.103383
C18	H20	1.095376
C18	H21	1.097851

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209045.1585167379	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20904515851674E6	Eh
Nuclear Repulsion	NaN

Report data

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