/CRN_T c510

Title:	/CRN_T c510
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334957
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H10O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

20
/CRN_T c510
O	-0.399404	1.851548	0.254996
O	-0.992984	0.912317	-0.559188
C	-1.010658	-0.346237	0.033294
C	-1.886941	-1.162447	-0.871943
H	-1.471132	-1.146888	-1.887019
H	-2.894163	-0.731242	-0.892682
H	-1.932835	-2.197828	-0.515580
C	-1.485360	-0.299746	1.457683
H	-2.498521	0.119768	1.484488
H	-0.824921	0.332423	2.057705
H	-1.498708	-1.314074	1.875021
O	1.120357	-0.502137	0.883520
O	0.239454	-0.981638	-0.073079
C	2.334538	0.841635	-0.664488
C	2.333846	1.785184	-1.405261
H	0.514360	1.869283	-0.080286
H	2.331254	2.625678	-2.079942
C	2.332832	-0.304104	0.241989
H	2.628784	-1.212300	-0.308561
H	3.060201	-0.139193	1.049333

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	H16	0.973496
O1	O2	1.377457
O2	C3	1.391152
C3	C8	1.502127
C3	C4	1.501174
C3	O13	1.406354
C4	H7	1.095954
C4	H5	1.097050
C4	H6	1.095839
C8	H9	1.096908
C8	H10	1.093546
C8	H11	1.096909
O12	C18	1.385956
O12	O13	1.385999
C14	C15	1.199596
C14	C18	1.460967
C15	H17	1.077790
C18	H20	1.099120
C18	H19	1.102503

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1403269.8883079723	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40326988830797E6	Eh
Nuclear Repulsion	NaN

Report data

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