/CRN_T ts341

Title:	/CRN_T ts341
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334640
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 ts341
O	-1.750875	-2.078350	-2.622941
O	-2.787515	-2.035599	-1.717139
O	-2.262244	-1.846264	-0.486575
C	1.002894	0.645446	0.256993
C	-0.227667	0.115559	0.516455
C	1.924012	1.011777	1.361601
H	1.410066	1.150004	2.319122
H	2.486284	1.924345	1.119389
H	2.666562	0.206600	1.489526
C	1.538713	0.929354	-1.098089
H	1.434561	1.997878	-1.342114
H	1.053262	0.345146	-1.887432
H	2.615699	0.709713	-1.112690
C	-1.212595	0.158153	-0.485679
H	-2.259162	-0.737986	-0.357741
H	-1.862742	-1.239875	-3.094405
H	-0.805965	0.253424	-1.503390
C	-0.647102	-0.290486	1.894190
H	-1.070841	0.555162	2.456715
H	0.181444	-0.714358	2.475549
H	-1.426791	-1.059644	1.818656

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	1.377290
O1	H16	0.968418
O2	O3	1.351312
O3	H15	1.115745
C4	C5	1.364691
C4	C10	1.484572
C4	C6	1.484189
C5	C18	1.496313
C5	C14	1.405763
C6	H7	1.095487
C6	H8	1.098908
C6	H9	1.102748
C10	H11	1.100972
C10	H13	1.099252
C10	H12	1.095457
C14	H15	1.383740
C14	H17	1.100072
C18	H19	1.100504
C18	H21	1.097827
C18	H20	1.097331

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209006.2564854363	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20900625648544E6	Eh
Nuclear Repulsion	NaN

Report data

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