/CRN_T f574

Title:	/CRN_T f574
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334905
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 f574
O	-1.999006	0.679832	1.351004
O	-0.506015	-0.110154	-0.815368
C	-1.450920	-0.783197	-0.493306
C	-1.775244	-2.057544	-1.205121
H	-1.417684	-2.006194	-2.240155
H	-2.848732	-2.286086	-1.181732
H	-1.247897	-2.880212	-0.699695
C	-2.344751	-0.433899	0.659863
H	-3.356631	-0.312545	0.229324
H	-1.087326	0.545348	1.734131
H	-2.412474	-1.359175	1.275857
O	0.476950	0.359029	2.017207
O	0.824616	1.373848	1.215226
C	1.665220	1.144941	0.330924
C	1.933949	2.249254	-0.597860
H	1.386689	3.146687	-0.289547
H	1.582777	1.936774	-1.592575
H	3.010878	2.452350	-0.664186
C	2.306717	-0.162671	0.253948
H	1.581182	-0.830400	-0.235038
H	2.444216	-0.541086	1.275493
H	3.233489	-0.124898	-0.328393

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	C8	1.355586
O1	H10	0.998014
O2	C3	1.203975
C3	C8	1.500247
C3	C4	1.495268
C4	H6	1.097796
C4	H5	1.096258
C4	H7	1.100152
C8	H9	1.106341
C8	H11	1.113629
O12	O13	1.339367
O13	C14	1.241371
C14	C19	1.458524
C14	C15	1.467776
C15	H16	1.095416
C15	H18	1.097917
C15	H17	1.100192
C19	H21	1.098024
C19	H22	1.095196
C19	H20	1.100623

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406751.6007599456	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40675160075995E6	Eh
Nuclear Repulsion	NaN

Report data

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