/CRN_T f321

Title:	/CRN_T f321
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334956
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 f321
O	-1.917416	-1.925568	-1.666520
O	-2.786284	-1.331418	-1.131322
O	-1.561650	-0.172521	0.541964
C	0.283212	0.501228	-0.247587
C	-0.285035	-0.758738	0.424088
C	1.188026	1.337592	0.618513
H	0.739120	1.540053	1.600500
H	1.387919	2.305714	0.136287
H	2.155485	0.840583	0.781439
C	0.867805	0.271978	-1.615646
H	0.198256	-0.352254	-2.224509
H	1.842063	-0.234984	-1.548093
H	1.024210	1.224835	-2.142436
C	-1.174287	0.952100	-0.220580
H	-1.380760	1.898878	0.304436
H	-0.322398	-1.598113	-0.304543
H	-1.672735	0.965260	-1.204634
C	0.253897	-1.262551	1.723642
H	1.262291	-1.678357	1.591207
H	-0.396279	-2.059654	2.108897
H	0.294560	-0.464060	2.474895

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	1.180841
O3	C14	1.412903
O3	C5	1.409713
C4	C10	1.505288
C4	C6	1.506095
C4	C14	1.525882
C4	C5	1.536739
C5	C18	1.494362
C5	H16	1.112137
C6	H9	1.099790
C6	H7	1.098547
C6	H8	1.099890
C10	H12	1.100342
C10	H13	1.099959
C10	H11	1.099398
C14	H15	1.102117
C14	H17	1.103171
C18	H19	1.098769
C18	H21	1.097097
C18	H20	1.098419

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209302.4512108327	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20930245121083E6	Eh
Nuclear Repulsion	NaN

Report data

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