/CRN_T f135

Title:	/CRN_T f135
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335210
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 f135
O	-0.630333	-0.437996	1.236978
O	0.023683	-1.026330	-2.003246
O	0.256055	-1.256476	-3.329190
C	-0.146010	0.307854	2.238107
C	-0.163322	0.149884	-1.480841
C	0.393837	1.634802	1.834487
H	1.205850	1.514191	1.101657
H	0.779188	2.187608	2.698277
H	-0.394334	2.236671	1.357112
C	-0.171965	-0.130576	3.490199
H	-0.593945	-1.110705	3.717733
H	-0.514779	-0.008669	0.348317
H	0.219308	0.481913	4.301701
C	-0.006392	-2.242777	-1.228555
H	-0.154025	-1.953482	-0.180245
H	0.954123	-2.727987	-1.424179
H	-0.831570	-2.830461	-1.641379
C	-0.077803	1.147533	-2.527522
H	-0.211990	2.163104	-2.144147
H	-0.816669	0.887131	-3.306523
H	0.881093	1.014770	-3.058741

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	C4	1.339074
O1	H12	0.993677
O2	O3	1.365683
O2	C14	1.442495
O2	C5	1.300522
C4	C6	1.488333
C4	C10	1.326886
C5	C18	1.448503
C6	H8	1.095547
C6	H7	1.100432
C6	H9	1.100612
C10	H11	1.091097
C10	H13	1.089391
C14	H16	1.093748
C14	H15	1.097471
C14	H17	1.093945
C18	H21	1.104220
C18	H19	1.093785
C18	H20	1.104796

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209110.173186377	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20911017318638E6	Eh
Nuclear Repulsion	NaN

Report data

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