/CRN_T c603

Title:	/CRN_T c603
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334696
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 c603
O	0.471765	1.543040	1.199291
O	-1.421992	1.565222	-0.804084
C	-1.428505	0.647137	0.164894
C	-1.777888	-0.746854	-0.257149
H	-2.849260	-0.771028	-0.493571
H	-1.578104	-1.462705	0.549490
H	-1.205280	-1.039638	-1.143276
C	-2.183557	1.150587	1.347830
H	-3.233501	1.268718	1.053543
H	-1.773326	2.124926	1.634917
H	-2.119827	0.451067	2.189990
O	0.039678	0.505225	0.680630
O	0.729795	0.277489	-0.857860
C	1.746197	-0.571493	-0.696921
C	1.824872	-1.641624	-1.484972
H	1.033648	-1.855604	-2.205894
H	-0.792514	1.258861	-1.479903
H	2.705499	-2.285088	-1.467549
C	2.763292	-0.189343	0.317716
H	2.324390	-0.186489	1.324406
H	3.109110	0.835737	0.127629
H	3.615504	-0.878142	0.300841

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	O12	1.238050
O2	C3	1.334856
O2	H17	0.973052
C3	O12	1.562589
C3	C8	1.490940
C3	C4	1.497799
C4	H6	1.096824
C4	H7	1.094907
C4	H5	1.097414
C8	H9	1.096787
C8	H10	1.095466
C8	H11	1.096641
O13	C14	1.334070
C14	C19	1.486610
C14	C15	1.331314
C15	H18	1.090804
C15	H16	1.091581
C19	H21	1.098413
C19	H20	1.098212
C19	H22	1.095899

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406471.9928478012	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4064719928478E6	Eh
Nuclear Repulsion	NaN

Report data

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