/CRN_T f372

Title:	/CRN_T f372
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335273
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 f372
O	-0.314403	-1.723426	1.327096
O	-0.586670	-0.580498	0.624383
C	-1.903861	-0.445902	0.304088
C	-2.086226	0.814339	-0.449086
H	-1.272500	0.955420	-1.183630
H	-2.057206	1.669386	0.242728
H	-3.056882	0.816314	-0.956763
C	-2.830797	-1.332085	0.632614
H	-2.607215	-2.205041	1.243904
H	-0.402303	-2.425928	0.659174
H	-3.860295	-1.161127	0.320323
O	0.600535	1.349544	-2.095770
O	1.287121	0.302502	-1.649764
C	1.826925	0.401175	-0.532031
C	2.536412	-0.785273	-0.034988
H	2.599529	-1.546924	-0.820818
H	1.973297	-1.188391	0.821262
H	3.543100	-0.517223	0.312562
C	1.706033	1.659240	0.194798
H	0.648304	1.783936	0.469516
H	1.914450	2.474003	-0.514765
H	2.342654	1.685959	1.085164

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	1.369021
O1	H10	0.973322
O2	C3	1.362240
C3	C4	1.479437
C3	C8	1.323805
C4	H6	1.100252
C4	H5	1.105265
C4	H7	1.095405
C8	H11	1.089320
C8	H9	1.088907
O12	O13	1.329142
O13	C14	1.245171
C14	C19	1.457951
C14	C15	1.469042
C15	H18	1.098209
C15	H17	1.101257
C15	H16	1.096186
C19	H20	1.099914
C19	H21	1.100344
C19	H22	1.094875

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406435.8465795568	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40643584657956E6	Eh
Nuclear Repulsion	NaN

Report data

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