/CRN_T ts199

Title:	/CRN_T ts199
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334893
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 ts199
O	-2.276527	-0.061185	-1.332364
O	-1.467789	0.602304	-0.571354
O	-1.947353	1.250478	0.445549
C	0.911253	0.355806	-0.203055
C	0.037614	-0.703880	0.241970
C	1.585187	1.221046	0.799804
H	2.163013	0.623706	1.517725
H	0.823661	1.779351	1.364800
H	2.255876	1.940530	0.315996
C	0.846315	0.744165	-1.512582
H	0.408520	0.081229	-2.268489
H	1.438973	1.588423	-1.872948
H	-0.531522	1.065964	-1.104048
C	-0.341275	-1.809385	-0.628864
H	0.325358	-1.950285	-1.487701
H	-1.366205	-1.515922	-1.031941
H	-0.452018	-2.748466	-0.074673
C	-0.458989	-0.672781	1.601751
H	0.230458	-0.251840	2.341440
H	-0.866748	-1.629764	1.944415
H	-1.317802	0.090504	1.514568

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	1.293603
O2	O3	1.297769
O2	H13	1.172749
C4	C5	1.443685
C4	C10	1.367444
C4	C6	1.486120
C5	C18	1.447959
C5	C14	1.457412
C6	H8	1.100384
C6	H9	1.096153
C6	H7	1.098230
C10	H12	1.092648
C10	H11	1.096606
C14	H17	1.096023
C14	H16	1.139769
C14	H15	1.096290
C18	H20	1.095219
C18	H21	1.152286
C18	H19	1.095294

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208874.0138204687	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20887401382047E6	Eh
Nuclear Repulsion	NaN

Report data

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