/CRN_T f79

Title:	/CRN_T f79
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334874
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T f79
O	-2.103607	-1.432128	-0.268126
O	-3.004086	-0.628504	-0.373729
O	-3.313180	0.012141	0.604537
C	0.042498	1.042037	-0.547759
C	0.976748	0.494765	-1.274274
C	-0.867674	1.614620	0.185345
H	-1.604114	2.297271	-0.251259
H	-0.913186	1.440869	1.265224
H	-1.213066	-1.110154	2.175994
C	-0.502707	-1.137970	3.010102
H	-0.362827	-2.174164	3.339831
H	-0.887772	-0.540913	3.845193
H	0.460191	-0.729549	2.680596
C	0.802352	-0.837926	-1.924294
H	-0.173695	-1.280658	-1.695361
H	1.586402	-1.531503	-1.585035
H	0.901344	-0.746916	-3.016460
C	2.283871	1.184518	-1.493604
H	2.328134	2.150905	-0.977502
H	2.451331	1.355093	-2.567838
H	3.113043	0.558165	-1.131583

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	1.211538
O2	O3	1.209533
C4	C5	1.303899
C4	C6	1.301425
C5	C14	1.492985
C5	C18	1.494134
C6	H7	1.094980
C6	H8	1.094714
H9	C10	1.095956
C10	H12	1.096417
C10	H11	1.096351
C10	H13	1.096610
C14	H15	1.095943
C14	H16	1.100400
C14	H17	1.100413
C18	H21	1.100410
C18	H19	1.096460
C18	H20	1.100507

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208999.334391436	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20899933439144E6	Eh
Nuclear Repulsion	NaN

Report data

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