/CRN_T ts479

Title:	/CRN_T ts479
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334820
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 ts479
O	-0.772734	2.295100	0.352886
O	-0.993434	1.466068	-0.721013
C	-1.395138	0.270830	-0.368112
C	-1.552512	-0.668681	-1.388039
H	-1.341327	-0.373758	-2.415174
H	-2.624188	-0.055941	-1.103273
H	-1.852407	-1.682619	-1.131176
C	-1.571511	-0.052908	1.058347
H	-2.157073	0.716229	1.573354
H	-0.569570	-0.062100	1.511707
H	-2.020973	-1.044805	1.170723
O	0.393445	-1.495408	-1.462343
O	1.026616	-0.271389	-1.342011
C	1.576611	-0.036882	-0.178231
C	1.908881	1.235805	0.151875
H	0.202171	2.104618	0.487639
H	1.855415	2.006639	-0.622836
H	2.514289	1.423938	1.039397
C	1.800755	-1.206194	0.702505
H	2.454275	-1.914292	0.175304
H	0.862102	-1.750289	0.856246
H	2.256307	-0.903961	1.652224

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	1.002437
O1	O2	1.374505
O2	C3	1.309389
C3	C8	1.473330
C3	C4	1.395599
C4	H6	1.266899
C4	H7	1.088111
C4	H5	1.089304
C8	H9	1.095302
C8	H10	1.099775
C8	H11	1.094762
O12	O13	1.383332
O13	C14	1.308385
C14	C15	1.356136
C14	C19	1.480955
C15	H18	1.090692
C15	H17	1.094176
C19	H22	1.095828
C19	H21	1.095785
C19	H20	1.098378

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406197.7210402125	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40619772104021E6	Eh
Nuclear Repulsion	NaN

Report data

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