/CRN_T ts311

Title:	/CRN_T ts311
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334929
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 ts311
O	-1.756378	1.261588	1.118991
O	-1.869809	-0.498112	-1.015029
O	-1.248662	-1.662533	-0.554352
C	-0.847582	0.242420	-0.770273
C	-0.033680	-0.884877	-0.294110
C	1.378909	0.068987	1.525758
H	1.389533	0.315211	2.596750
H	1.506714	1.033756	1.003460
H	2.295186	-0.519410	1.323220
C	-0.650621	1.593347	-1.266389
H	-1.613016	2.078688	-1.454634
H	-0.050359	1.536255	-2.188313
H	-0.107257	2.167552	-0.508604
C	0.087602	-0.606861	1.162172
H	-2.619103	0.883118	1.324948
H	-1.047946	0.484758	1.370658
H	-0.107356	-1.535884	1.716882
C	1.102489	-1.387596	-1.127792
H	0.823000	-1.492127	-2.185432
H	1.407490	-2.368861	-0.738917
H	1.960845	-0.709422	-1.038994

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	H15	0.964340
O1	H16	1.081053
O2	O3	1.397828
O2	C4	1.285784
O3	C5	1.465829
C4	C10	1.452559
C4	C5	1.469682
C5	C14	1.487535
C5	C18	1.496207
C6	C14	1.502145
C6	H7	1.098983
C6	H9	1.107608
C6	H8	1.104495
C10	H12	1.101598
C10	H13	1.095078
C10	H11	1.094165
C14	H17	1.099452
C18	H21	1.097534
C18	H19	1.098928
C18	H20	1.098694

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209196.980535604	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2091969805356E6	Eh
Nuclear Repulsion	NaN

Report data

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