/CRN_T c554

Title:	/CRN_T c554
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335019
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 c554
O	-1.597801	-0.981034	-0.988823
O	-0.956503	-0.185171	-0.067264
C	-1.218293	1.073340	0.126202
C	0.142234	-0.662411	2.045538
H	0.333774	0.369000	2.353264
H	0.924121	-1.296855	2.484117
H	-0.825834	-1.006292	2.432928
C	-2.334721	1.467333	-0.710144
H	-3.158026	0.745086	-0.581316
H	-2.026640	1.309239	-1.758826
H	-2.638899	2.502438	-0.529332
O	1.332560	1.748655	0.754583
O	1.383448	1.043233	-0.430066
C	1.436468	-0.322809	-0.176053
C	1.564228	-0.976111	-1.523173
H	2.355130	-0.483478	-2.101323
H	0.607546	-0.903022	-2.059145
H	1.814377	-2.039156	-1.413414
C	0.201948	-0.831090	0.562272
H	0.342062	1.845135	0.832150
H	2.307087	-0.543605	0.468345
H	0.011732	-1.872424	0.279478

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	1.376202
O2	C3	1.299928
O2	C19	1.468174
C3	C8	1.449523
C4	H5	1.093248
C4	C19	1.494021
C4	H7	1.097944
C4	H6	1.098280
C8	H9	1.102754
C8	H10	1.104374
C8	H11	1.093919
O12	H20	0.998204
O12	O13	1.379711
O13	C14	1.390470
C14	H21	1.105430
C14	C15	1.502617
C14	C19	1.525619
C15	H16	1.096572
C15	H18	1.097582
C15	H17	1.099022
C19	H22	1.095687

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406183.6028478574	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40618360284786E6	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License