/CRN_T c215

Title:	/CRN_T c215
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334651
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H10O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

19
/CRN_T c215
O	-1.874849	1.847878	0.237159
O	-2.212400	0.593566	0.691457
O	-1.064741	0.215693	1.343928
C	-0.054543	0.437862	0.384392
C	0.162313	-0.789672	-0.472243
C	-0.661652	1.613400	-0.410408
H	-0.815065	1.337336	-1.464379
H	-0.066239	2.532577	-0.335931
C	1.184906	0.800617	1.157283
H	1.504062	-0.046114	1.779425
H	0.975879	1.658878	1.809818
H	2.004999	1.046046	0.471277
C	-0.476969	-2.040408	0.011955
H	-0.160278	-2.275982	1.038159
H	-0.231888	-2.886474	-0.641514
H	-1.568890	-1.917866	0.046990
C	0.905344	-0.725866	-1.565962
H	1.354245	0.212275	-1.907796
H	1.095766	-1.613746	-2.173609

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	1.376091
O1	C6	1.395052
O2	O3	1.373182
O3	C4	1.410875
C4	C9	1.505054
C4	C5	1.512511
C4	C6	1.543430
C5	C17	1.323777
C5	C13	1.485755
C6	H8	1.097702
C6	H7	1.100274
C9	H11	1.098228
C9	H12	1.096992
C9	H10	1.098123
C13	H16	1.099334
C13	H15	1.096775
C13	H14	1.099492
C17	H18	1.094748
C17	H19	1.092623

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1206150.0610974003	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2061500610974E6	Eh
Nuclear Repulsion	NaN

Report data

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