/CRN_T f232

Title:	/CRN_T f232
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334620
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 f232
O	-3.006895	0.528132	1.137210
O	-2.481316	-0.522527	0.459773
O	-2.332665	-1.579142	1.385955
C	1.015617	0.998636	0.233295
C	0.273627	-0.128116	-0.379509
C	2.317841	1.666113	0.218957
H	2.549000	2.022162	-0.795032
H	3.111453	0.960445	0.502191
H	2.340640	2.520092	0.906504
C	-0.196753	0.903221	0.647909
H	-1.069122	1.244339	1.223146
H	-1.511646	-0.268693	0.265355
H	-2.723232	-1.075476	2.137442
C	0.607669	-1.539452	0.039979
H	0.921164	-1.574493	1.091685
H	1.426222	-1.937229	-0.578957
H	-0.248322	-2.222164	-0.073616
C	-0.165097	-0.016890	-1.819516
H	0.630195	-0.368814	-2.493878
H	-0.403740	1.022415	-2.081857
H	-1.054641	-0.632559	-2.027036

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	1.356112
O2	H12	1.021024
O2	O3	1.412921
O3	H13	0.985371
C4	C6	1.463392
C4	C5	1.481772
C4	C10	1.284854
C5	C18	1.509461
C5	C14	1.509776
C5	C10	1.529870
C6	H8	1.099095
C6	H7	1.099262
C6	H9	1.096595
C10	H11	1.099221
C14	H15	1.097995
C14	H16	1.100607
C14	H17	1.100782
C18	H19	1.100502
C18	H20	1.098147
C18	H21	1.101545

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208981.5691678328	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20898156916783E6	Eh
Nuclear Repulsion	NaN

Report data

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