/CRN_T ts478

Title:	/CRN_T ts478
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334748
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 ts478
O	-1.410546	2.040612	-0.578678
O	-1.310004	0.795167	-1.150356
C	-1.138015	-0.221870	-0.265032
C	-1.695042	-1.444506	-0.919432
H	-1.345976	-1.476115	-1.958944
H	-2.789085	-1.374294	-0.912739
H	-1.343206	-2.330126	-0.382579
C	-1.602368	0.020725	1.131607
H	-2.695321	0.106248	1.138696
H	-1.195815	0.951656	1.540443
H	-1.273642	-0.841206	1.724595
O	0.555544	-1.709465	0.557218
O	0.346335	-0.536910	-0.191651
C	1.336806	0.374433	0.303392
C	1.145167	1.754608	0.059281
H	-0.439381	2.274525	-0.491228
H	1.980745	2.278122	0.557259
H	1.365444	0.165871	1.396495
C	2.655571	-0.101238	-0.290481
H	2.736507	0.169669	-1.350695
H	2.606062	-1.193215	-0.185350
H	3.510223	0.297309	0.268178

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	H16	1.002759
O1	O2	1.374065
O2	C3	1.359317
C3	C8	1.491669
C3	C4	1.494442
C3	O13	1.519188
C4	H6	1.096315
C4	H5	1.097010
C4	H7	1.093766
C8	H10	1.095018
C8	H9	1.096317
C8	H11	1.096641
O12	O13	1.406932
O13	C14	1.434101
C14	C15	1.414637
C14	H18	1.113190
C14	C19	1.522528
C15	H17	1.104645
C19	H20	1.097267
C19	H21	1.098143
C19	H22	1.096071

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406087.4426107584	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40608744261076E6	Eh
Nuclear Repulsion	NaN

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