/CRN_T ts604

Title:	/CRN_T ts604
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335025
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 ts604
O	-0.583986	2.253569	-0.509790
O	-1.035777	1.064143	-0.778256
C	-1.087933	0.137199	0.360702
C	-1.854006	-1.035301	-0.143485
H	-2.929633	-0.838375	-0.329051
H	-1.790719	-1.834665	0.606916
H	-1.418029	-1.452242	-1.065377
C	-1.660567	0.869219	1.513149
H	-2.645181	1.334646	1.296511
H	-0.993281	1.657011	1.888197
H	-1.811750	0.145913	2.325578
O	1.058801	1.877431	-0.193877
O	1.265617	0.992915	-1.168858
C	1.682479	-0.254099	-0.695632
C	1.637024	-1.234831	-1.577152
H	1.252314	-1.070295	-2.586159
H	-0.273885	0.711990	-1.387040
H	2.009616	-2.223610	-1.312892
C	2.204021	-0.270901	0.681146
H	1.394155	0.035931	1.356231
H	3.050977	0.420300	0.786768
H	2.529742	-1.285948	0.932374

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	1.300355
O2	H17	1.036874
O2	C3	1.469412
C3	C4	1.488566
C3	C8	1.480506
C4	H6	1.098221
C4	H7	1.101727
C4	H5	1.109138
C8	H11	1.098212
C8	H9	1.110414
C8	H10	1.098430
O12	O13	1.332565
O13	C14	1.397412
C14	C19	1.472347
C14	C15	1.319462
C15	H18	1.089193
C15	H16	1.092323
C19	H22	1.095230
C19	H21	1.098294
C19	H20	1.098075

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405901.6374337273	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40590163743373E6	Eh
Nuclear Repulsion	NaN

Report data

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