/CRN_T f348

Title:	/CRN_T f348
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335201
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 f348
O	-1.407810	-0.185892	-0.590280
O	0.328307	-2.698032	-1.539728
O	-0.861741	-2.833851	-0.848333
C	-0.479602	0.417824	0.350558
C	-0.627761	0.819471	-1.015228
C	1.844445	0.299034	1.265263
H	2.199237	1.038242	0.532638
H	2.681692	-0.376950	1.482469
H	1.606693	0.834328	2.195345
C	-1.147101	1.195114	1.433703
H	-2.028447	1.719656	1.045701
H	-0.456248	1.938000	1.852795
H	-1.458847	0.520902	2.243979
C	0.663617	-0.472270	0.729494
H	0.300406	-1.196400	1.475840
H	0.953791	-1.058537	-0.154214
H	-1.187412	-1.910965	-0.820148
C	-0.415421	1.502000	-2.112731
H	-0.968694	1.271724	-3.024338
H	0.140722	-3.129257	-2.383213
H	0.320173	2.305862	-2.119572

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	1.341571
O1	C4	1.453003
O2	H20	0.965718
O2	O3	1.382999
O3	H17	0.979069
C4	C5	1.431308
C4	C10	1.490951
C4	C14	1.497602
C5	C18	1.309751
C6	H8	1.097778
C6	H9	1.099144
C6	H7	1.099566
C6	C14	1.508745
C10	H12	1.097632
C10	H11	1.096568
C10	H13	1.099225
C14	H16	1.099477
C14	H15	1.101508
C18	H21	1.089651
C18	H19	1.090947

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209445.6689370726	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20944566893707E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License