/CRN_T c493

Title:	/CRN_T c493
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335022
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T c493
O	-0.562818	-2.018798	-0.954178
O	-0.582268	-1.070067	0.106579
C	-1.337599	0.096430	-0.087559
C	-1.121647	1.110304	0.956031
H	-0.058374	1.382459	1.041229
H	-1.479394	0.765834	1.943306
H	-1.686838	2.013763	0.695507
C	-2.617665	-0.184995	-0.743593
H	-3.372005	-0.546194	-0.020984
H	-2.454089	-0.967280	-1.495077
H	-3.007992	0.724204	-1.218487
O	2.688607	0.415056	1.852038
O	2.146950	0.844089	0.658145
C	1.777338	-0.298268	-0.081882
C	1.429478	0.176169	-1.461948
H	2.329044	0.546282	-1.968178
H	0.697048	0.993195	-1.414885
H	0.975475	-0.654700	-2.016735
C	0.700964	-1.065929	0.600131
H	2.001471	0.637600	2.496801
H	2.658936	-0.960834	-0.116196
H	0.875377	-1.938318	1.229934

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	3
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	O2	1.423262
O2	C3	1.403186
O2	C19	1.374880
C3	C4	1.470937
C3	C8	1.465656
C4	H5	1.100853
C4	H6	1.105149
C4	H7	1.097065
C8	H9	1.105286
C8	H10	1.097021
C8	H11	1.097507
O12	H20	0.968195
O12	O13	1.379436
O13	C14	1.410402
C14	C15	1.500227
C14	C19	1.487624
C14	H21	1.103353
C15	H17	1.098272
C15	H16	1.096572
C15	H18	1.097384
C19	H22	1.090016

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406068.7055639906	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40606870556399E6	Eh
Nuclear Repulsion	NaN

Report data

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