/CRN_T ts422

Title:	/CRN_T ts422
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334713
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 ts422
O	-1.365576	-1.945212	0.625335
O	-1.503470	-0.672952	1.121088
C	-1.977819	-0.001177	0.200897
C	-2.182410	1.429924	0.434799
H	-2.039107	1.728070	1.482561
H	-3.179086	1.723373	0.079649
H	-1.456515	1.958068	-0.201907
C	-2.001743	-1.561099	-1.069116
H	-1.915682	-2.659538	-1.143029
H	-1.238308	-1.098573	-1.704511
H	-2.999673	-1.277793	-1.425024
O	1.023154	-1.710135	-0.441547
O	0.956911	-0.335917	-0.448175
C	2.052211	0.232945	0.102810
C	1.920230	1.708000	0.025856
H	1.760053	2.020495	-1.015528
H	2.822411	2.196441	0.409149
H	1.059038	2.048980	0.618305
C	3.071088	-0.435634	0.617014
H	3.074811	-1.523983	0.619090
H	0.205366	-1.937770	0.077658
H	3.914118	0.113488	1.034625

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	1.372382
O2	C3	1.234115
C3	C4	1.464452
C4	H5	1.098741
C4	H7	1.100571
C4	H6	1.098000
C8	H9	1.104282
C8	H10	1.095669
C8	H11	1.096721
O12	H21	0.995073
O12	O13	1.375830
O13	C14	1.351618
C14	C15	1.482946
C14	C19	1.322692
C15	H17	1.095181
C15	H16	1.098996
C15	H18	1.099506
C19	H22	1.089327
C19	H20	1.088357

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406111.5354315692	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40611153543157E6	Eh
Nuclear Repulsion	NaN

Report data

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