/CRN_T ts679

Title:	/CRN_T ts679
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335077
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 ts679
O	-2.165371	0.597428	-2.224863
O	-1.392446	0.740237	-1.156134
C	-1.404845	-0.184851	-0.322052
C	-0.392581	-0.141537	0.751382
H	-0.762994	0.464996	1.593553
H	0.218165	-0.765528	-2.243118
H	-0.295514	-1.167876	1.128040
C	-2.370240	-1.262425	-0.513559
H	-2.106148	-1.797145	-1.439294
H	-3.342491	-0.802140	-0.745997
H	-2.407179	-1.947676	0.339318
O	0.771008	-1.001432	-1.477676
O	1.188206	0.249468	-1.063227
C	0.980275	0.392392	0.321965
C	1.085964	1.881910	0.524487
H	0.258660	2.391822	0.014193
H	2.031487	2.244530	0.100252
H	1.064983	2.128596	1.594306
C	2.055176	-0.360441	1.068300
H	3.040939	0.063448	0.835917
H	2.049000	-1.414970	0.759685
H	1.895946	-0.308806	2.154522

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	1.326645
O2	C3	1.245646
C3	C4	1.476081
C3	C8	1.459393
C4	H5	1.101971
C4	H7	1.097572
C4	C14	1.534344
H6	O12	0.973236
C8	H11	1.094684
C8	H9	1.101207
C8	H10	1.100527
O12	O13	1.382234
O13	C14	1.407984
C14	C15	1.506933
C14	C19	1.509697
C15	H16	1.097652
C15	H18	1.098092
C15	H17	1.097945
C19	H20	1.097912
C19	H22	1.099045
C19	H21	1.098778

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406493.311755573	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40649331175557E6	Eh
Nuclear Repulsion	NaN

Report data

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