/CRN_T c351

Title:	/CRN_T c351
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335144
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 c351
O	-1.408041	-0.149323	-1.441374
O	-0.310635	-2.555658	-1.171019
O	-0.642358	-2.132815	0.101017
C	0.097431	0.177326	0.406972
C	-0.262414	0.451042	-1.030229
C	1.330577	0.935642	0.834271
H	1.169329	2.020615	0.772441
H	2.199019	0.678331	0.212486
H	1.579111	0.692357	1.877307
C	-1.076268	0.575181	1.289670
H	-1.953934	-0.072701	1.147041
H	-1.380732	1.613496	1.098230
H	-0.795166	0.487266	2.348613
C	0.376614	-1.311252	0.593602
H	0.459871	-1.527769	1.670902
H	1.316978	-1.602152	0.101446
H	-1.803053	-0.611649	-0.686327
C	0.420678	1.191806	-1.887290
H	0.045857	1.322472	-2.903536
H	-0.713121	-1.861561	-1.730997
H	1.350258	1.679345	-1.603226

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	H17	0.969472
O1	C5	1.357181
O2	O3	1.380910
O2	H20	0.978438
O3	C14	1.398538
C4	C14	1.525988
C4	C6	1.509396
C4	C10	1.521516
C4	C5	1.506637
C5	C18	1.322838
C6	H9	1.099491
C6	H7	1.098631
C6	H8	1.098644
C10	H11	1.100178
C10	H13	1.099139
C10	H12	1.098839
C14	H15	1.101992
C14	H16	1.100511
C18	H19	1.091018
C18	H21	1.087431

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209563.9733634153	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20956397336342E6	Eh
Nuclear Repulsion	NaN

Report data

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