/CRN_T c756

Title:	/CRN_T c756
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334931
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T c756
O	-0.836819	-1.840396	-0.808884
O	-0.505089	-0.886455	0.077282
C	-1.323228	0.078060	0.238613
C	-1.109670	1.116707	1.240502
H	-0.086838	1.178421	1.629157
H	-1.819875	0.917046	2.061050
H	-1.396831	2.080463	0.799720
C	-2.505087	0.000876	-0.600464
H	-2.984018	-0.974988	-0.418239
H	-2.173926	-0.081447	-1.649032
H	-3.180403	0.844883	-0.432687
O	1.924968	1.088095	1.704770
O	1.787359	1.106305	0.328459
C	1.806957	-0.240518	-0.100905
C	1.613798	-0.208934	-1.589244
H	2.392931	0.407881	-2.055175
H	0.640066	0.227323	-1.853037
H	1.648194	-1.223605	-2.002166
C	0.872210	-1.017450	0.754022
H	1.453302	0.199754	1.880126
H	2.799572	-0.671370	0.140359
H	0.982429	-2.100650	0.655771

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	1.343629
O2	C3	1.275017
O2	C19	1.540159
C3	C4	1.458827
C3	C8	1.451480
C4	H5	1.095922
C4	H6	1.103429
C4	H7	1.097987
C8	H9	1.102221
C8	H10	1.102696
C8	H11	1.093869
O12	H20	1.020965
O12	O13	1.383293
O13	C14	1.413743
C14	C15	1.501154
C14	H21	1.108660
C14	C19	1.486027
C15	H17	1.099118
C15	H16	1.097543
C15	H18	1.096012
C19	H22	1.093216

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406094.0202064374	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40609402020644E6	Eh
Nuclear Repulsion	NaN

Report data

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