/CRN_T ts151

Title:	/CRN_T ts151
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334628
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T ts151
O	-0.919632	-1.310949	-2.236033
O	-1.033852	-1.650481	-0.864814
O	-1.724924	-0.711119	-0.291402
C	-0.028142	0.370394	0.762858
C	0.817468	-0.197244	-0.152078
C	-0.370665	1.813826	0.670854
H	-0.391428	2.171752	-0.364542
H	0.373423	2.410253	1.222870
H	-1.350162	2.003831	1.128225
C	-0.444377	-0.257006	2.046726
H	-0.088233	-1.283522	2.179169
H	-1.538562	-0.261130	2.125336
H	-0.043535	0.347550	2.875304
C	0.641118	-1.578971	-0.293848
H	0.453543	-2.201785	0.582751
H	1.127970	-2.103935	-1.121126
H	-1.519496	-0.538457	-2.201257
C	1.391189	0.590496	-1.285926
H	1.916074	1.489254	-0.933599
H	0.616468	0.909628	-2.000867
H	2.115756	-0.012385	-1.848600

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	1.417241
O1	H17	0.978668
O2	O3	1.299532
C4	C5	1.369078
C4	C6	1.486365
C4	C10	1.488355
C5	C14	1.400132
C5	C18	1.495093
C6	H9	1.097590
C6	H7	1.095714
C6	H8	1.101868
C10	H13	1.101228
C10	H12	1.097013
C10	H11	1.094584
C14	H15	1.091562
C14	H16	1.094075
C14	O2	1.771056
C18	H19	1.098819
C18	H20	1.101443
C18	H21	1.097755

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209124.8801034924	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20912488010349E6	Eh
Nuclear Repulsion	NaN

Report data

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