/CRN_T ts599

Title:	/CRN_T ts599
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334866
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 ts599
O	-0.873906	0.218452	1.216050
O	-0.510093	-1.038194	0.799542
C	-1.008232	-1.233221	-0.326924
C	-0.757497	-1.451129	-1.577359
H	0.316823	-1.287460	-1.841868
H	-3.735616	-0.824129	0.844226
H	-1.530787	-1.696942	-2.303308
C	-3.021608	-0.818815	0.005649
H	-3.414619	-0.240856	-0.837366
H	-2.194190	-0.153281	0.555678
H	-2.955327	-1.876970	-0.286534
O	1.913314	-0.351354	-1.714310
O	2.170042	-0.363521	-0.398767
C	1.917292	0.667346	0.255186
C	2.155394	0.598286	1.700976
H	2.745810	1.459891	2.038959
H	2.652620	-0.341266	1.965966
H	1.159571	0.640693	2.172662
C	1.368509	1.831561	-0.430767
H	0.301527	1.615788	-0.598519
H	1.842981	1.908633	-1.418140
H	1.457992	2.736489	0.178967

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	1.372952
O2	C3	1.247037
C3	C4	1.293808
C4	H5	1.118444
C4	H7	1.088762
H6	C8	1.101384
C8	H10	1.195862
C8	H9	1.095065
C8	H11	1.099753
O12	O13	1.340414
O13	C14	1.246685
C14	C19	1.458455
C14	C15	1.466891
C15	H17	1.095543
C15	H18	1.102701
C15	H16	1.097809
C19	H22	1.094841
C19	H21	1.098166
C19	H20	1.101430

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406062.7881125303	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40606278811253E6	Eh
Nuclear Repulsion	NaN

Report data

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