/CRN_T f103

Title:	/CRN_T f103
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334725
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 f103
O	-1.299124	1.630025	1.645055
O	-1.699657	1.284882	0.384464
O	-0.826100	1.850366	-0.497486
C	0.393400	-1.059377	-0.942483
C	1.381741	-1.662270	-0.387831
C	1.280096	-0.211322	-0.077977
H	0.939987	0.111460	0.921159
H	-0.082629	1.214434	-0.495782
H	2.001131	0.486537	-0.539105
C	-0.813602	-1.023794	-1.773345
H	-0.996510	-1.996076	-2.247182
H	-0.729741	-0.257406	-2.556463
H	-1.682941	-0.754819	-1.156108
C	2.193959	-2.846975	-0.104764
H	1.836892	-3.722754	-0.660957
H	2.169016	-3.079312	0.969584
H	3.245000	-2.664637	-0.370265
C	-1.748826	2.924191	1.907549
H	-1.319070	3.637406	1.187982
H	-1.394978	3.164847	2.917372
H	-2.848042	2.974595	1.876583

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	1.366982
O1	C18	1.394991
O2	O3	1.364078
O3	H8	0.978347
C4	C6	1.500932
C4	C5	1.283721
C4	C10	1.465760
C5	C14	1.464018
C5	C6	1.487142
C6	H7	1.103691
C6	H9	1.104327
C10	H12	1.098935
C10	H13	1.099581
C10	H11	1.096954
C14	H17	1.099283
C14	H16	1.099466
C14	H15	1.097195
C18	H20	1.096753
C18	H19	1.100519
C18	H21	1.100807

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209125.8885268176	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20912588852682E6	Eh
Nuclear Repulsion	NaN

Report data

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