/CRN_T ts577

Title:	/CRN_T ts577
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335114
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 ts577
O	-1.822505	2.157963	0.165226
O	-1.621606	0.563226	-1.278608
C	-1.849800	-0.375114	-0.558472
C	-1.676478	-1.782021	-0.999449
H	-1.537443	-1.834645	-2.084284
H	-2.514444	-2.412873	-0.678137
H	-0.770338	-2.128168	-0.467826
C	-2.227514	-0.114051	0.837972
H	-3.271374	-0.378739	1.059273
H	-2.101021	1.069913	0.884187
H	-1.538301	-0.610519	1.537859
O	0.792304	-1.444962	0.954209
O	0.618817	-0.203378	0.503355
C	1.622940	0.465637	0.192433
C	1.360513	1.820503	-0.306426
H	0.283547	2.046997	-0.223883
H	1.676698	1.887347	-1.358041
H	1.958333	2.547588	0.260997
C	2.929276	-0.164362	0.345906
H	2.914780	-1.108813	-0.220493
H	3.023412	-0.493652	1.392633
H	3.750203	0.492127	0.041568

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	H10	1.333540
O2	C3	1.204638
C3	C8	1.469993
C3	C4	1.484549
C4	H6	1.096998
C4	H5	1.094973
C4	H7	1.106132
C8	H9	1.099398
C8	H10	1.191599
C8	H11	1.100607
O12	O13	1.332253
O13	C14	1.246000
C14	C15	1.467444
C14	C19	1.458412
C15	H16	1.103616
C15	H17	1.100152
C15	H18	1.099095
C19	H20	1.101366
C19	H21	1.101331
C19	H22	1.094313

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406134.3812853259	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40613438128533E6	Eh
Nuclear Repulsion	NaN

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