/CRN_T c13

Title:	/CRN_T c13
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335094
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 c13
O	-1.678292	-0.017241	-0.962649
O	-2.330501	-0.154067	0.227502
O	-1.528891	0.535674	1.138240
C	-0.196486	0.489247	0.644798
C	-0.361210	-0.386032	-0.616935
C	0.183622	1.912107	0.319352
H	-0.480032	2.307672	-0.460050
H	1.229071	1.995934	-0.006748
H	0.050712	2.527043	1.219270
C	0.705529	-0.094652	1.698413
H	0.334372	-1.065178	2.046470
H	0.753376	0.581435	2.562242
H	1.726076	-0.219369	1.309204
C	-0.306872	-1.866831	-0.332766
H	-0.958648	-2.132689	0.507805
H	0.717548	-2.191470	-0.109543
H	-0.656036	-2.406986	-1.222739
C	0.527169	-0.016667	-1.768365
H	0.347043	1.011420	-2.101197
H	0.340411	-0.692538	-2.612947
H	1.582038	-0.116812	-1.479358

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	C5	1.410755
O1	O2	1.364022
O2	O3	1.395624
O3	C4	1.421599
C4	C6	1.508286
C4	C5	1.544415
C4	C10	1.504884
C5	C14	1.508798
C5	C18	1.500480
C6	H8	1.098331
C6	H7	1.097440
C6	H9	1.098028
C10	H12	1.097990
C10	H13	1.099342
C10	H11	1.095821
C14	H15	1.096381
C14	H17	1.098059
C14	H16	1.097568
C18	H19	1.095530
C18	H21	1.098319
C18	H20	1.097724

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209405.8597947482	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20940585979475E6	Eh
Nuclear Repulsion	NaN

Report data

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