/CRN_T c526

Title:	/CRN_T c526
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335082
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 c526
O	-0.978473	1.911069	0.843395
O	-1.206702	1.153957	-0.284566
C	-1.135649	-0.187839	-0.013054
C	-1.526231	-0.902141	-1.265147
H	-1.146058	-0.375573	-2.149714
H	-2.617710	-0.963173	-1.336125
H	-1.077972	-1.901911	-1.188365
C	-1.854550	-0.631616	1.216413
H	-2.934409	-0.506672	1.072498
H	-1.527148	-0.036366	2.074901
H	-1.596290	-1.683786	1.377739
O	0.498410	-1.874844	0.331518
O	0.290009	-0.485765	0.265716
C	1.236000	0.162859	-0.543628
C	1.981437	1.264402	0.116542
H	-0.072336	2.222642	0.692270
H	0.964919	0.195872	-1.601346
H	2.286541	2.122906	-0.487088
C	2.615432	-0.062061	-0.115593
H	2.712238	-0.743141	0.731916
H	1.712891	1.484868	1.153540
H	3.375652	-0.163688	-0.891823

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	H16	0.970052
O1	O2	1.377535
O2	C3	1.370833
C3	C8	1.491759
C3	C4	1.493493
C3	O13	1.482894
C4	H7	1.098349
C4	H6	1.095486
C4	H5	1.097389
C8	H9	1.096548
C8	H11	1.095348
C8	H10	1.094768
O12	O13	1.406166
O13	C14	1.403798
C14	C15	1.484890
C14	H17	1.092402
C14	C19	1.461723
C15	H21	1.093657
C15	H18	1.092926
C15	C19	1.488401
C19	H22	1.091236
C19	H20	1.091565

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406354.2005005963	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.4063542005006E6	Eh
Nuclear Repulsion	NaN

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