/CRN_T c128

Title:	/CRN_T c128
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334758
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 c128
O	-0.980262	0.053338	0.089431
O	-0.939239	-1.318424	0.264690
O	2.295137	-0.081826	-1.096291
C	0.339751	0.539095	0.075327
C	1.096913	-0.043504	-1.112796
C	0.183028	2.019705	-0.168264
H	-0.346539	2.212117	-1.110947
H	1.171820	2.493361	-0.211573
H	-0.395563	2.468938	0.649803
C	1.066533	0.254004	1.360684
H	1.063970	-0.823428	1.568330
H	0.592397	0.789154	2.194592
H	2.110122	0.574487	1.262643
C	-1.772913	-1.624320	1.332219
H	-1.763102	-2.718675	1.412304
H	-2.801881	-1.281531	1.142043
H	-1.406988	-1.181690	2.272668
C	0.282494	-0.494048	-2.275140
H	-0.448652	0.273345	-2.561300
H	-0.293912	-1.379644	-1.975275
H	0.946886	-0.730453	-3.113147

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	1.383521
O1	C4	1.406624
O2	C14	1.388598
O3	C5	1.198950
C4	C6	1.508676
C4	C10	1.503872
C4	C5	1.524583
C5	C18	1.489065
C6	H8	1.097240
C6	H7	1.098233
C6	H9	1.098094
C10	H13	1.096084
C10	H12	1.098450
C10	H11	1.097262
C14	H17	1.101938
C14	H16	1.101111
C14	H15	1.097325
C18	H21	1.095244
C18	H19	1.097886
C18	H20	1.098382

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209596.969536778	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20959696953678E6	Eh
Nuclear Repulsion	NaN

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