/CRN_T f145

Title:	/CRN_T f145
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334690
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 f145
O	-1.853743	1.210814	0.583673
O	-0.859273	0.857492	-0.311126
O	1.473794	3.033194	1.338263
C	-0.167286	-0.237623	0.154481
C	0.061158	-1.215534	-0.720340
C	0.457298	3.529416	0.956925
H	0.432800	4.582877	0.587182
H	-0.508289	2.976838	0.947459
H	-2.637764	0.772405	0.220237
C	0.309961	-0.100344	1.551044
H	0.938924	-0.941743	1.854385
H	-0.542075	-0.034888	2.239924
H	0.887136	0.833049	1.646874
C	0.919987	-2.394788	-0.423235
H	1.324275	-2.397916	0.594305
H	1.768637	-2.435416	-1.123256
H	0.350039	-3.325766	-0.564473
C	-0.489593	-1.177114	-2.104720
H	0.324621	-1.085750	-2.840303
H	-1.172441	-0.334194	-2.253731
H	-1.018168	-2.115009	-2.333569

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	1.383645
O1	H9	0.969009
O2	C4	1.376558
O3	C6	1.193700
C4	C10	1.482227
C4	C5	1.331844
C5	C18	1.490406
C5	C14	1.488791
C6	H7	1.116732
C6	H8	1.112560
C10	H11	1.093418
C10	H13	1.101606
C10	H12	1.097636
C14	H17	1.100686
C14	H15	1.094918
C14	H16	1.100858
C18	H21	1.100640
C18	H20	1.094989
C18	H19	1.101079

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209488.4444936549	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20948844449366E6	Eh
Nuclear Repulsion	NaN

Report data

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