/CRN_T ts255

Title:	/CRN_T ts255
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335044
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 ts255
O	-2.056607	-0.951415	-1.132952
O	-2.722519	-0.274528	-0.148245
O	-2.272025	-0.727056	1.050747
C	0.641325	-0.181681	0.052023
C	0.399899	0.740711	-1.087294
C	-0.162698	-0.095898	1.260653
H	-2.549037	-1.784599	-1.210208
H	-1.549557	0.043538	1.356412
H	0.113458	-0.914480	1.952821
C	1.097444	-1.554199	-0.382725
H	1.874172	-1.462392	-1.152529
H	0.246279	-2.088380	-0.822497
H	1.484132	-2.140438	0.464210
C	1.813332	0.641061	0.642949
H	2.566811	-0.026884	1.076957
H	1.485735	1.386236	1.384806
H	2.275821	1.190509	-0.201017
C	-0.433380	1.882181	-0.790020
H	-1.383599	1.409901	-1.128550
H	-0.272786	2.744226	-1.449899
H	-0.596200	2.163589	0.264358

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	1.367941
O1	H7	0.970902
O2	O3	1.358421
O3	H8	1.099639
C4	C10	1.510250
C4	C14	1.549096
C4	C5	1.485644
C4	C6	1.454165
C5	C18	1.444188
C6	H9	1.106993
C6	H8	1.397136
C10	H13	1.100228
C10	H11	1.097421
C10	H12	1.096918
C14	H15	1.096469
C14	H16	1.101344
C14	H17	1.108182
C18	H21	1.103365
C18	H20	1.097430
C18	H19	1.113808

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208671.102696879	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20867110269688E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License