/CRN_T f370

Title:	/CRN_T f370
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335088
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 f370
O	-0.588181	0.482390	-1.588977
O	-0.621043	0.033399	-0.331405
C	-1.664491	-0.516446	0.073819
C	-1.642812	-0.995838	1.459496
H	-0.600288	-0.968845	1.838765
H	-2.052681	-2.013881	1.507402
H	-2.292892	-0.353755	2.073356
C	-2.778854	-0.615302	-0.862133
H	-2.427172	-1.173276	-1.744254
H	-2.972845	0.393445	-1.258563
H	-3.666019	-1.071788	-0.412920
O	1.401145	-0.785841	1.910938
O	1.525867	0.462552	1.447056
C	1.899977	0.647785	0.273911
C	1.838042	2.029212	-0.217455
H	1.622094	2.729645	0.597030
H	1.009621	2.024471	-0.950020
H	2.760062	2.309928	-0.742351
C	2.263598	-0.466572	-0.598571
H	1.486818	-0.497902	-1.382213
H	2.273592	-1.387055	-0.006040
H	3.226461	-0.266326	-1.086871

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	1.335725
O2	C3	1.247125
C3	C8	1.458623
C3	C4	1.466420
C4	H5	1.109698
C4	H6	1.098498
C4	H7	1.100772
C8	H10	1.101072
C8	H9	1.101433
C8	H11	1.094181
O12	O13	1.337620
O13	C14	1.245207
C14	C15	1.467520
C14	C19	1.461245
C15	H17	1.105873
C15	H18	1.097469
C15	H16	1.095730
C19	H21	1.094752
C19	H22	1.098017
C19	H20	1.103841

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406371.989476349	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40637198947635E6	Eh
Nuclear Repulsion	NaN

Report data

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