/CRN_T f761

Title:	/CRN_T f761
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334877
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 f761
O	0.658972	-1.044679	-0.823724
O	1.307318	-0.503435	0.255406
C	-1.653183	0.229700	0.680612
C	-2.095739	-1.162193	0.988169
H	-1.997154	-1.357368	2.061736
H	-1.425487	-1.838590	0.436906
H	-3.122054	-1.352139	0.647582
C	-2.030039	0.775414	-0.655962
H	-1.832648	0.029821	-1.436885
H	-1.456268	1.685761	-0.861155
H	-3.107307	0.998870	-0.664595
O	-0.998676	0.865669	1.465904
O	1.127023	1.447280	-0.815058
C	1.405918	0.844594	0.169900
C	1.588815	-1.331593	-1.824247
H	2.006511	-0.408897	-2.253533
H	1.023282	-1.870197	-2.594654
H	2.389322	-1.980419	-1.437645
C	1.951946	1.384882	1.437752
H	1.738689	0.708098	2.270803
H	1.483774	2.358018	1.616625
H	3.036983	1.521404	1.336063

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	1.370335
O1	C15	1.395699
O2	C14	1.354332
C3	C8	1.492064
C3	O12	1.203960
C3	C4	1.492586
C4	H7	1.097908
C4	H5	1.095608
C4	H6	1.100292
C8	H9	1.097595
C8	H10	1.095467
C8	H11	1.100233
O13	C14	1.187921
C14	C19	1.482399
C15	H17	1.097018
C15	H18	1.100567
C15	H16	1.100057
C19	H21	1.094612
C19	H22	1.098310
C19	H20	1.094299

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406881.8630615629	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40688186306156E6	Eh
Nuclear Repulsion	NaN

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