/CRN_T c310

Title:	/CRN_T c310
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334913
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 c310
O	-1.515237	1.297004	0.540549
O	-2.025108	-0.338794	-0.998350
O	-1.414585	-1.452909	-0.380813
C	-1.038086	0.547518	-0.501632
C	-0.234312	-0.698445	-0.104010
C	1.261722	0.115809	1.753303
H	1.479303	0.019650	2.825143
H	0.974760	1.159870	1.564316
H	2.194486	-0.090945	1.210980
C	-0.532193	1.490332	-1.540618
H	-1.361879	2.142042	-1.842630
H	-0.157955	0.957153	-2.419387
H	0.262401	2.119654	-1.120918
C	0.151549	-0.818432	1.343663
H	-2.017777	0.718202	1.126946
H	-0.741508	-0.639753	1.959153
H	0.431275	-1.868016	1.526108
C	0.863318	-1.084419	-1.052660
H	0.472113	-1.140741	-2.075910
H	1.258460	-2.073873	-0.784057
H	1.689253	-0.360907	-1.029177

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	H15	0.965101
O1	C4	1.369505
O2	O3	1.412567
O2	C4	1.416507
O3	C5	1.427893
C4	C5	1.535116
C4	C10	1.491414
C5	C14	1.503012
C5	C18	1.501235
C6	C14	1.507679
C6	H9	1.098594
C6	H7	1.097920
C6	H8	1.099148
C10	H12	1.093877
C10	H11	1.097413
C10	H13	1.097076
C14	H17	1.101435
C14	H16	1.099230
C18	H21	1.098266
C18	H19	1.096929
C18	H20	1.098774

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209598.2476962775	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20959824769628E6	Eh
Nuclear Repulsion	NaN

Report data

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