/CRN_T ts443

Title:	/CRN_T ts443
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334675
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 ts443
O	-0.900919	1.212147	-0.585825
O	-1.144633	0.629058	0.599672
C	-2.285806	-0.064228	0.456990
C	-2.192824	-1.393668	1.140574
H	-1.419668	-2.000314	0.651837
H	-3.150998	-1.927560	1.107049
H	-1.907279	-1.247311	2.189297
C	-2.792472	0.048778	-0.878851
H	-3.468494	-0.729056	-1.258382
H	-2.758284	1.022329	-1.361059
H	-3.210843	0.493922	0.832733
O	4.398568	-0.678861	-0.795351
O	3.821576	0.238977	-0.038526
C	2.590605	0.402270	-0.165484
C	1.950246	1.403487	0.697693
H	2.703678	1.982953	1.243033
H	1.278965	0.894889	1.405587
H	1.290404	2.043859	0.096257
C	1.887092	-0.415621	-1.144653
H	2.058892	-1.472757	-0.885407
H	2.424070	-0.304765	-2.100646
H	0.828126	-0.138530	-1.206538

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	1.343425
O2	C3	1.342862
C3	H11	1.143856
C3	C8	1.433162
C3	C4	1.497780
C4	H6	1.097389
C4	H7	1.096711
C4	H5	1.097567
C8	H10	1.086966
C8	H9	1.098215
O12	O13	1.322168
O13	C14	1.248228
C14	C15	1.468867
C14	C19	1.456931
C15	H16	1.095827
C15	H18	1.098723
C15	H17	1.100184
C19	H22	1.096366
C19	H20	1.101934
C19	H21	1.102070

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406080.602960156	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40608060296016E6	Eh
Nuclear Repulsion	NaN

Report data

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