/CRN_T ts393

Title:	/CRN_T ts393
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334796
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 ts393
O	-3.573064	-0.720444	0.505860
O	-3.202053	0.402362	-0.084298
C	-2.007818	0.484907	-0.443870
C	-1.602392	1.716982	-1.131980
H	-2.435233	2.428859	-1.148387
H	-1.279290	1.459324	-2.149395
H	-0.725150	2.158385	-0.640412
C	-1.162168	-0.650767	-0.097645
H	-1.420473	-1.528912	-0.703240
H	-1.512544	-0.939174	0.919775
H	0.058423	-0.395533	0.456015
O	0.238788	-0.356648	-1.551653
O	1.104903	0.366259	-0.893444
C	1.353391	-0.222362	0.272454
C	2.017598	0.691127	1.240617
H	1.631950	1.713272	1.144650
H	3.104625	0.705877	1.073249
H	1.844687	0.338505	2.265472
C	1.801803	-1.646930	0.246622
H	2.889698	-1.687873	0.085240
H	1.294284	-2.176036	-0.566854
H	1.580036	-2.141178	1.201223

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	1.321601
O2	C3	1.249922
C3	C4	1.468290
C3	C8	1.457652
C4	H7	1.098193
C4	H6	1.098142
C4	H5	1.095748
C8	H11	1.364378
C8	H9	1.097545
C8	H10	1.114040
H11	C14	1.319327
O12	O13	1.306135
O13	C14	1.329489
C14	C19	1.493698
C14	C15	1.487607
C15	H18	1.097528
C15	H16	1.096684
C15	H17	1.099935
C19	H22	1.097599
C19	H20	1.100562
C19	H21	1.095113

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406126.2000641623	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40612620006416E6	Eh
Nuclear Repulsion	NaN

Report data

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