/CRN_T c188

Title:	/CRN_T c188
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334794
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 c188
O	-2.114786	0.878732	-0.687447
O	-3.448241	0.949323	-0.414142
O	-3.822193	-0.262819	0.098630
C	0.037477	0.876614	0.244492
C	0.539380	-0.339922	0.058548
C	2.886548	0.624675	-0.230239
H	3.925312	0.334144	-0.436083
H	2.873049	1.148586	0.735938
H	2.583958	1.342484	-1.005524
C	-1.402746	1.141458	0.502516
H	-3.962441	-0.803416	-0.695414
H	-1.574851	2.185714	0.805192
H	-1.798642	0.482561	1.292706
C	-0.299411	-1.571146	0.103160
H	-1.367934	-1.352546	0.209897
H	0.016978	-2.223024	0.931739
H	-0.166920	-2.149099	-0.823592
C	1.988259	-0.582663	-0.216703
H	0.698564	1.743905	0.180334
H	2.058991	-1.111568	-1.182046
H	2.349651	-1.311993	0.528036

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	C10	1.411395
O1	O2	1.363004
O2	O3	1.368234
O3	H11	0.970784
C4	H19	1.092404
C4	C5	1.329076
C4	C10	1.486930
C5	C18	1.494637
C5	C14	1.490461
C6	H9	1.099035
C6	H8	1.099164
C6	C18	1.504915
C6	H7	1.098094
C10	H13	1.102397
C10	H12	1.100774
C14	H16	1.100723
C14	H15	1.095865
C14	H17	1.100205
C18	H21	1.103251
C18	H20	1.103010

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209327.7043381692	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20932770433817E6	Eh
Nuclear Repulsion	NaN

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