/CRN_T ts352

Title:	/CRN_T ts352
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334745
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 ts352
O	-1.151249	-0.466748	-1.533499
O	-0.012861	-2.784733	-1.227480
O	-0.973897	-2.551934	-0.244102
C	-0.110305	0.269597	0.393776
C	-0.408811	0.472931	-1.085838
C	1.456620	0.572656	0.845396
H	1.653637	1.246168	0.000270
H	2.295363	-0.139634	0.770388
H	1.462201	1.050102	1.827654
C	-1.068293	0.929206	1.328135
H	-2.072694	0.591966	1.036968
H	-1.038957	2.019289	1.206558
H	-0.895769	0.657400	2.378553
C	0.541076	-0.906757	0.743215
H	0.489135	-1.291013	1.766194
H	0.961061	-1.556643	-0.038192
H	-1.345904	-1.680434	-0.616393
C	0.049388	1.565937	-1.718131
H	-0.205930	1.725435	-2.766232
H	-0.237785	-2.068776	-1.864380
H	0.613974	2.345984	-1.202860

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	C5	1.278519
O2	H20	0.984290
O2	O3	1.394567
O3	H17	1.018087
C4	C6	1.658632
C4	C14	1.389321
C4	C5	1.523058
C4	C10	1.491929
C5	C18	1.343281
C6	H7	1.098485
C6	H9	1.092161
C6	C14	1.742793
C6	H8	1.102938
C10	H11	1.098786
C10	H13	1.098645
C10	H12	1.097233
C14	H15	1.094000
C14	H16	1.099699
C18	H21	1.092124
C18	H19	1.090477

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209269.1731983805	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20926917319838E6	Eh
Nuclear Repulsion	NaN

Report data

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