/CRN_T f174

Title:	/CRN_T f174
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334883
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 f174
O	-2.144205	-0.206907	1.537419
O	-1.189791	-0.403142	2.256244
O	-0.371428	0.484677	2.370019
C	0.036122	0.977683	-0.440842
C	-0.335838	-0.244370	-0.820687
C	1.433802	1.368023	-0.099541
H	2.130184	0.521779	-0.091371
H	1.464147	1.843562	0.891763
H	1.807265	2.110653	-0.821290
C	-0.956960	2.084092	-0.347639
H	-1.954341	1.763270	-0.673017
H	-0.646004	2.944291	-0.959848
H	-1.034104	2.431907	0.693211
C	0.513238	-1.460977	-0.952535
H	-1.397652	-0.388351	-1.057481
H	0.317240	-1.919565	-1.934758
H	1.579506	-1.194683	-0.952890
C	0.241229	-2.478807	0.134249
H	-0.828208	-2.732267	0.184647
H	0.538062	-2.089525	1.118810
H	0.797735	-3.411345	-0.034461

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	1.210836
O2	O3	1.212801
C4	C6	1.490758
C4	C10	1.489644
C4	C5	1.332686
C5	H15	1.097383
C5	C14	1.489445
C6	H7	1.095966
C6	H9	1.100861
C6	H8	1.099883
C10	H13	1.100134
C10	H12	1.100653
C10	H11	1.097072
C14	H17	1.099017
C14	H16	1.101581
C14	C18	1.513627
C18	H21	1.098995
C18	H20	1.099551
C18	H19	1.100217

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209126.9943644705	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20912699436447E6	Eh
Nuclear Repulsion	NaN

Report data

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