/CRN_T c538

Title:	/CRN_T c538
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335000
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H10O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

20
/CRN_T c538
O	-1.120702	0.140980	-1.434270
O	-0.491048	0.243823	-0.228071
C	-1.219508	0.079113	0.829557
C	-0.534249	0.056490	2.109243
H	0.454486	-0.420880	1.968145
H	-1.153222	-0.439920	2.865788
H	-0.302695	1.079020	2.453476
C	-2.642421	-0.052730	0.579393
H	-2.828158	-0.984404	0.020759
H	-2.939260	0.739674	-0.128417
H	-3.214299	-0.027841	1.511845
O	3.145583	1.473528	0.027968
O	2.950669	0.565857	-0.951235
C	1.767218	0.114820	-1.046435
C	1.566620	-0.946495	-2.057088
H	2.228538	-0.750697	-2.908746
H	0.521848	-0.976487	-2.381528
H	1.847583	-1.919928	-1.629478
C	0.857851	0.605433	-0.137254
H	1.105167	1.420642	0.536348

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	1.364536
O2	C3	1.294743
O2	C19	1.399478
C3	C8	1.450741
C3	C4	1.451788
C4	H5	1.106972
C4	H6	1.096317
C4	H7	1.103486
C8	H11	1.094134
C8	H9	1.102082
C8	H10	1.103183
O12	O13	1.349332
O13	C14	1.270060
C14	C19	1.376321
C14	C15	1.479205
C15	H18	1.099710
C15	H16	1.096263
C15	H17	1.094399
C19	H20	1.086034

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1402872.2842718966	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4028722842719E6	Eh
Nuclear Repulsion	NaN

Report data

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