/CRN_T f12

Title:	/CRN_T f12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334630
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 f12
O	-1.074877	0.465824	-0.146743
O	-3.143625	-1.283813	0.632768
O	-2.661841	-1.238370	1.701100
C	0.199280	0.676642	0.407425
C	-0.019246	-0.307926	-0.659151
C	0.818034	2.011145	0.119479
H	0.502419	2.403619	-0.852272
H	1.915359	1.946148	0.137818
H	0.510931	2.736252	0.886438
C	0.365952	0.254120	1.834418
H	-0.126848	-0.699941	2.045691
H	-0.074993	1.013551	2.495800
H	1.431909	0.167355	2.088120
C	-0.086700	-1.775938	-0.364155
H	-0.547174	-1.976360	0.608407
H	0.916625	-2.224659	-0.385403
H	-0.696411	-2.277986	-1.128319
C	0.370758	-0.017985	-2.075653
H	0.357254	1.052766	-2.300199
H	-0.332515	-0.513938	-2.759365
H	1.375710	-0.410504	-2.286204

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	C4	1.405356
O1	C5	1.405563
O2	O3	1.172823
C4	C10	1.497536
C4	C6	1.498888
C4	C5	1.467894
C5	C14	1.498876
C5	C18	1.497547
C6	H8	1.099402
C6	H7	1.094508
C6	H9	1.099235
C10	H13	1.099162
C10	H11	1.094404
C10	H12	1.099360
C14	H15	1.094569
C14	H17	1.098974
C14	H16	1.099301
C18	H19	1.094125
C18	H21	1.099242
C18	H20	1.099102

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209318.7545032995	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.2093187545033E6	Eh
Nuclear Repulsion	NaN

Report data

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