/CRN_T f512

Title:	/CRN_T f512
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334598
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 f512
O	-0.626933	1.236507	1.530153
O	-1.049007	0.888130	0.311701
C	-1.533081	-0.251916	0.167776
C	-1.928890	-0.622909	-1.197202
H	-1.775735	0.217931	-1.882682
H	-2.977810	-0.948191	-1.218048
H	-1.303827	-1.472724	-1.509964
C	-1.633161	-1.134849	1.320662
H	-1.934653	-0.534068	2.190301
H	-0.607494	-1.485369	1.536728
H	-2.289630	-1.988990	1.124712
O	1.462572	-1.491000	0.722585
O	1.179967	-1.461651	-0.659182
C	1.677356	-0.193119	-0.778210
C	1.796265	0.531689	-1.867435
H	0.619828	3.054691	1.064748
H	1.504128	0.132804	-2.839752
H	2.192535	1.543961	-1.798886
C	1.919114	-0.134447	0.681183
H	2.964869	-0.038898	1.005672
H	1.231330	0.536958	1.234021
H	1.112259	3.615460	0.861116

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	1.335716
O2	C3	1.246895
C3	C4	1.468832
C3	C8	1.455587
C4	H5	1.095605
C4	H7	1.100322
C4	H6	1.098397
C8	H11	1.094946
C8	H10	1.105233
C8	H9	1.099139
O12	C19	1.431915
O12	O13	1.410676
O13	C14	1.367749
C14	C19	1.480445
C14	C15	1.313734
C15	H17	1.090804
C15	H18	1.089230
C19	H20	1.099103
C19	H21	1.108811

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406245.5931036097	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40624559310361E6	Eh
Nuclear Repulsion	NaN

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