/CRN_T ts36

Title:	/CRN_T ts36
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335275
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 ts36
O	-2.319130	0.211054	-0.543289
O	-2.474896	0.661522	0.733742
O	-2.323771	-0.400490	1.591225
C	0.357982	0.760643	-0.529428
C	0.368607	-1.411106	0.564716
C	0.466453	1.902074	0.387758
H	-0.264969	1.866541	1.205532
H	0.111204	2.726837	-0.259555
H	1.475625	2.172992	0.743950
C	1.526846	0.554139	-1.390062
H	1.559248	-0.433476	-1.868086
H	2.508822	0.810985	-0.957569
H	1.329306	1.271782	-2.209140
C	-0.432972	-2.250108	-0.298015
H	-0.046288	-2.216374	-1.325304
H	-1.468384	-1.878863	-0.302515
H	-0.406905	-3.288139	0.058262
C	1.044608	-0.764246	1.326806
H	1.666847	-0.225206	2.021448
H	-1.363634	-0.433607	1.742540
H	-1.314601	0.363043	-0.693015

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	1.363082
O1	H21	1.026936
O2	O3	1.373312
O3	H20	0.972551
C4	C6	1.468285
C4	C10	1.466143
C5	C18	1.206726
C5	C14	1.445945
C6	H8	1.107000
C6	H9	1.103947
C6	H7	1.097722
C10	H11	1.097698
C10	H12	1.103312
C10	H13	1.106762
C14	H17	1.097780
C14	H15	1.098173
C14	H16	1.099964
C18	H19	1.077160

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1208893.5292628745	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20889352926287E6	Eh
Nuclear Repulsion	NaN

Report data

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