/CRN_T ts77

Title:	/CRN_T ts77
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334896
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 ts77
O	-1.395189	-1.315485	-0.409446
O	-2.185979	-0.453519	-1.170584
O	-2.797467	0.334142	-0.271842
C	0.470597	0.290662	0.920698
C	0.521280	-0.124071	-0.488510
C	-0.328231	1.500555	1.262440
H	0.156350	2.413036	0.884459
H	-0.433262	1.601228	2.349200
H	-1.327703	1.412674	0.798485
C	1.151726	-0.396324	1.834657
H	1.744799	-1.278977	1.588908
H	-1.803834	-1.045116	0.452102
H	1.146847	-0.080047	2.880804
C	1.275528	-1.335381	-0.883738
H	1.099210	-2.177327	-0.206203
H	2.350454	-1.096130	-0.880187
H	0.999712	-1.641151	-1.899507
C	0.068590	0.741580	-1.490514
H	-1.073452	0.290179	-1.555154
H	0.473558	0.574020	-2.493932
H	-0.113534	1.785451	-1.222134

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	H12	0.991139
O1	O2	1.395588
O2	O3	1.342410
C4	C10	1.330868
C4	C5	1.469844
C4	C6	1.489548
C5	C14	1.480664
C5	C18	1.399390
C6	H7	1.100141
C6	H8	1.096455
C6	H9	1.105406
C10	H13	1.092922
C10	H11	1.091423
C14	H16	1.101235
C14	H17	1.096064
C14	H15	1.094995
C18	H21	1.093098
C18	H19	1.229716
C18	H20	1.094953

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209063.613066345	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20906361306634E6	Eh
Nuclear Repulsion	NaN

Report data

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