/CRN_T ts596

Title:	/CRN_T ts596
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334824
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 ts596
O	0.208770	0.959739	-1.938272
O	-0.924560	0.408376	-1.675439
C	-1.598413	0.873379	-0.644082
C	-2.786058	0.222548	-0.435504
H	-2.221941	-1.099873	0.005479
H	-3.203660	-0.342228	-1.276834
H	-3.460829	0.578989	0.344756
C	-0.936382	1.847555	0.213384
H	-0.506446	2.643522	-0.408456
H	-0.075121	1.321165	0.694391
H	-1.624981	2.242075	0.967262
O	-1.273474	-1.620538	0.127150
O	-0.647081	-1.496966	-0.953330
C	1.606809	-0.181712	0.874548
C	2.539778	0.152978	-0.161620
H	1.758231	0.097147	-0.970633
H	3.358060	-0.551388	-0.399227
H	2.847413	1.206360	-0.205312
C	1.683502	-1.569448	1.311546
H	2.210904	-2.276879	0.645247
H	0.731109	-1.979052	1.670737
H	2.314373	-1.435751	2.214212

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	1.287447
O2	C3	1.316816
C3	C8	1.456897
C3	C4	1.370250
C4	H6	1.095992
C4	H7	1.091409
H5	O12	1.088800
C8	H10	1.118135
C8	H11	1.094599
C8	H9	1.097768
O12	O13	1.255020
C14	C15	1.433908
C14	C19	1.456935
C15	H18	1.098254
C15	H16	1.126248
C15	H17	1.105519
C19	H22	1.109360
C19	H21	1.097199
C19	H20	1.105696

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405783.9936646018	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4057839936646E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License