/CRN_T ts405

Title:	/CRN_T ts405
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334927
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 ts405
O	0.189209	0.354958	1.728184
O	-0.763647	1.130350	1.106858
C	-1.655329	0.454795	0.427682
C	-2.611371	1.372154	-0.242122
H	-2.068633	2.046351	-0.918900
H	-3.113157	1.994077	0.511268
H	-3.365026	0.816280	-0.810276
C	-1.684024	-0.890184	0.314965
H	-1.026742	-1.466967	0.966807
H	-0.632990	-0.949784	-1.291868
H	-2.540989	-1.363870	-0.167166
O	0.168379	-0.793662	-1.882360
O	0.699801	0.267754	-1.195287
C	1.574548	-0.094521	-0.284914
C	1.856284	0.870425	0.661814
H	1.418185	1.862676	0.538194
H	2.735900	0.802823	-0.333030
H	2.511703	0.620914	1.495579
C	2.016758	-1.494381	-0.187876
H	2.222456	-1.922495	-1.174189
H	1.181585	-2.046746	0.264362
H	2.887100	-1.570947	0.472272

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	1.376667
O2	C3	1.308721
C3	C4	1.484655
C3	C8	1.349999
C4	H6	1.098259
C4	H5	1.098696
C4	H7	1.095350
C8	H11	1.091429
C8	H9	1.090686
H10	O12	1.007595
O12	O13	1.371525
O13	C14	1.313471
C14	C19	1.471249
C14	C15	1.380865
C15	H18	1.089492
C15	H17	1.329664
C15	H16	1.091685
C19	H22	1.095059
C19	H21	1.098700
C19	H20	1.094718

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406204.8159381272	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40620481593813E6	Eh
Nuclear Repulsion	NaN

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