/CRN_T ts475

Title:	/CRN_T ts475
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334947
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 ts475
O	-1.084226	1.336863	-0.572288
O	0.337548	0.756340	0.822103
C	-1.333924	0.118517	-0.560752
C	-1.459949	-0.441496	1.176698
H	-0.651448	-0.829610	1.796410
H	-2.134003	-1.264979	0.911641
H	-1.948515	0.412365	1.651599
C	-2.690174	-0.280375	-1.092438
H	-2.761688	0.045516	-2.137374
H	-3.471738	0.208869	-0.501481
H	-2.796026	-1.371205	-1.046318
O	-0.367102	-0.757676	-1.059924
O	0.810857	-0.079829	-1.241453
C	1.320619	0.294902	0.041120
C	2.298976	1.391684	-0.301945
H	1.735564	2.238382	-0.711277
H	3.012873	1.029775	-1.052948
H	2.833841	1.705622	0.602067
C	1.971072	-0.904737	0.703600
H	2.819222	-1.243910	0.095619
H	1.239131	-1.720180	0.766688
H	2.319091	-0.644837	1.710651

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	C3	1.243723
O2	C14	1.337643
C3	C8	1.510371
C3	O12	1.397009
C4	H6	1.096690
C4	H5	1.090115
C4	H7	1.092385
C8	H9	1.096910
C8	H10	1.095185
C8	H11	1.096924
O12	O13	1.371137
O13	C14	1.430131
C14	C15	1.509239
C14	C19	1.516939
C15	H18	1.096301
C15	H17	1.097558
C15	H16	1.096304
C19	H22	1.096730
C19	H21	1.097572
C19	H20	1.097287

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406336.4120200651	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40633641202006E6	Eh
Nuclear Repulsion	NaN

Report data

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