/CRN_T f309

Title:	/CRN_T f309
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335081
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 f309
O	-2.747413	1.263111	1.317487
O	-1.748374	-0.463935	-0.555840
O	-1.097757	-1.708312	-0.696931
C	-0.513943	0.202704	-0.375087
C	0.166009	-1.098566	-0.540641
C	1.452964	0.196550	1.270924
H	1.254360	1.032381	1.956545
H	2.052646	0.592947	0.439778
H	2.073260	-0.537595	1.803493
C	-0.427639	1.587046	-0.876901
H	-1.177859	2.178564	-0.332401
H	-0.636732	1.631601	-1.953087
H	0.564659	2.011590	-0.685396
C	0.182058	-0.422265	0.790521
H	-2.754412	0.473867	0.753832
H	-2.177445	1.016061	2.051972
H	-0.462823	-0.878405	1.551379
C	1.281889	-1.657245	-1.329122
H	1.033367	-1.661546	-2.398154
H	1.488057	-2.689435	-1.012948
H	2.195129	-1.069117	-1.179422

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	H16	0.961959
O1	H15	0.969878
O2	C4	1.414531
O2	O3	1.411270
O3	C5	1.411850
C4	C5	1.477514
C4	C10	1.475015
C4	C14	1.494538
C5	C14	1.493196
C5	C18	1.476147
C6	C14	1.492957
C6	H7	1.099152
C6	H8	1.098887
C6	H9	1.098801
C10	H11	1.099638
C10	H12	1.097216
C10	H13	1.096160
C14	H17	1.096740
C18	H21	1.096500
C18	H19	1.097548
C18	H20	1.099039

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209459.2000449034	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2094592000449E6	Eh
Nuclear Repulsion	NaN

Report data

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