/CRN_T ts57

Title:	/CRN_T ts57
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334726
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 ts57
O	-0.776925	2.047466	-0.276491
O	-1.707838	0.820804	-0.273331
O	-2.172747	0.599690	0.880646
C	0.946548	0.207605	0.169300
C	0.099778	-0.806169	-0.277152
C	1.041663	1.310667	-0.637327
H	-1.193083	2.541469	-0.999404
H	0.883191	1.247796	-1.713723
H	1.559510	2.206409	-0.285597
C	1.220734	0.360217	1.629342
H	1.674503	-0.540062	2.067087
H	0.280636	0.567642	2.165024
H	1.904680	1.198809	1.812024
C	-0.574398	-1.625211	0.704856
H	-1.363686	-0.864263	1.067183
H	0.033932	-1.873800	1.581169
H	-1.072989	-2.510002	0.293005
C	-0.143471	-1.132609	-1.702159
H	0.273610	-0.413917	-2.414155
H	-1.222413	-1.227892	-1.882145
H	0.308764	-2.114650	-1.908154

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	1.539905
O1	H7	0.969448
O2	O3	1.263603
C4	C5	1.394302
C4	C10	1.493382
C4	C6	1.369832
C5	C18	1.482018
C5	C14	1.445574
C6	H9	1.092810
C6	H8	1.089814
C10	H12	1.101709
C10	H11	1.099104
C10	H13	1.097448
C14	H15	1.154686
C14	H17	1.095934
C14	H16	1.095347
C18	H20	1.097994
C18	H21	1.100616
C18	H19	1.094263

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209061.234969533	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20906123496953E6	Eh
Nuclear Repulsion	NaN

Report data

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