/CRN_T ts194

Title:	/CRN_T ts194
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334749
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 ts194
O	-1.393105	-0.534822	-1.434405
O	-2.035870	1.214663	-1.079072
O	-2.144386	1.128412	0.175411
C	0.259994	0.645187	0.348080
C	0.464168	-0.716915	0.457797
C	1.178200	1.517506	-0.428474
H	2.174430	1.081818	-0.565483
H	1.295934	2.505623	0.043520
H	0.754523	1.693690	-1.432988
C	-0.913334	1.322574	0.916186
H	-2.299628	-0.784078	-1.657896
H	-0.756766	2.412886	0.961202
H	-1.189314	0.940968	1.908050
C	-0.571638	-1.613381	0.720059
H	-1.530775	-1.235711	1.095628
H	-0.338012	-2.658980	0.936817
H	-1.040237	-1.226976	-0.651234
C	1.766660	-1.305247	0.014674
H	2.623835	-0.771775	0.446196
H	1.859244	-1.255088	-1.080621
H	1.836078	-2.360354	0.306551

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	1.103154
O1	H11	0.966365
O2	O3	1.262119
O3	C10	1.449805
C4	C6	1.485624
C4	C5	1.381683
C4	C10	1.469114
C5	C18	1.496321
C5	C14	1.394749
C6	H8	1.101370
C6	H7	1.095934
C6	H9	1.104351
C10	H13	1.097990
C10	H12	1.102416
C14	H16	1.093089
C14	H15	1.097101
C18	H21	1.096933
C18	H20	1.100345
C18	H19	1.097977

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209105.8841389453	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20910588413895E6	Eh
Nuclear Repulsion	NaN

Report data

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