/CRN_T f398

Title:	/CRN_T f398
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335165
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 f398
O	-0.131729	0.192988	0.006413
O	-0.762596	0.103662	1.169671
C	-1.986293	-0.127573	1.139136
C	-2.667005	-0.225899	2.438538
H	-1.953311	-0.062978	3.253946
H	-3.131538	-1.216824	2.544238
H	-3.472722	0.519596	2.497905
C	-2.628347	-0.283471	-0.159819
H	-2.093382	-1.075574	-0.707708
H	-2.421694	0.622065	-0.751871
H	-3.700467	-0.487357	-0.075877
O	2.693544	1.450519	-2.985175
O	3.417275	0.290203	-2.731789
C	2.507321	-0.030542	-1.746731
C	2.558233	-1.227675	-0.911013
H	2.531364	-2.142522	-1.519573
H	1.671803	-1.191169	-0.264418
H	3.464238	-1.246919	-0.289048
C	1.817251	1.076880	-1.989007
H	0.944983	1.643311	-1.678851
H	1.862085	1.918558	1.642751
H	1.480986	1.500721	1.118281

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	1.326326
O2	C3	1.245727
C3	C4	1.470198
C3	C8	1.457334
C4	H6	1.099498
C4	H5	1.095807
C4	H7	1.099304
C8	H11	1.094558
C8	H9	1.101724
C8	H10	1.101465
O12	O13	1.390800
O12	C19	1.378349
O13	C14	1.378852
C14	C15	1.460871
C14	C19	1.327132
C15	H18	1.099116
C15	H17	1.097806
C15	H16	1.099096
C19	H20	1.085307

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406232.9933728694	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40623299337287E6	Eh
Nuclear Repulsion	NaN

Report data

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