/CRN_T ts757

Title:	/CRN_T ts757
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334616
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 ts757
O	-1.122682	1.693597	-2.051265
O	-1.177421	1.903868	-0.686188
C	-1.807925	0.815975	-0.078914
C	-1.735358	1.006014	1.404311
H	-2.082050	2.011789	1.673037
H	-0.698522	0.885790	1.741520
H	-2.342639	0.253022	1.919189
C	-1.579128	-0.420784	-0.752734
H	-1.218226	0.690424	-2.078233
H	-2.893233	0.759077	-0.429525
H	-1.995614	-1.265650	-0.184129
O	-0.078270	-1.790992	1.226410
O	0.188878	-0.991443	0.203166
C	1.385631	-0.747036	-0.072714
C	1.671580	0.163140	-1.185758
H	0.764445	0.629086	-1.590845
H	2.193827	-0.392252	-1.979160
H	2.356769	0.948550	-0.837295
C	2.388229	-1.398367	0.758415
H	2.174581	-2.479274	0.753627
H	2.197394	-1.109046	1.804510
H	3.409735	-1.165487	0.442576

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	1.382261
O1	H9	1.008074
O2	C3	1.396363
C3	C4	1.497110
C3	H10	1.141954
C3	C8	1.426868
C4	H6	1.096902
C4	H5	1.097266
C4	H7	1.095850
C8	H11	1.100260
O12	O13	1.325774
O13	C14	1.252223
C14	C15	1.465965
C14	C19	1.456094
C15	H18	1.098990
C15	H17	1.100313
C15	H16	1.097313
C19	H20	1.101830
C19	H21	1.102016
C19	H22	1.094286

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406111.5201847388	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40611152018474E6	Eh
Nuclear Repulsion	NaN

Report data

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