/CRN_T c70

Title:	/CRN_T c70
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334701
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 c70
O	-1.399271	0.273326	-0.076553
O	-2.151429	0.022675	-1.183855
O	-2.545696	-1.283571	-1.131593
C	0.643174	0.331332	0.972995
C	-0.007582	0.180288	-0.382370
C	1.724730	1.073214	1.152892
H	2.179065	1.650930	0.346083
H	2.203990	1.127153	2.133610
H	-3.330429	-1.251747	-0.561914
C	0.013850	-0.429456	2.089541
H	-0.123683	-1.488449	1.829385
H	-0.983679	-0.024701	2.306310
H	0.626668	-0.371135	2.997519
C	0.324446	-1.177066	-0.963434
H	-0.008767	-1.988410	-0.305048
H	1.410668	-1.252499	-1.102079
H	-0.167385	-1.309272	-1.935735
C	0.338986	1.276402	-1.356220
H	0.144678	2.261981	-0.913739
H	-0.283228	1.160696	-2.253116
H	1.390893	1.218308	-1.662678

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	C5	1.427929
O1	O2	1.361868
O2	O3	1.365451
O3	H9	0.970233
C4	C10	1.490477
C4	C6	1.323826
C4	C5	1.511064
C5	C14	1.513369
C5	C18	1.506639
C6	H8	1.092889
C6	H7	1.091383
C10	H13	1.096983
C10	H12	1.098125
C10	H11	1.099119
C14	H16	1.097629
C14	H17	1.097609
C14	H15	1.096715
C18	H19	1.097684
C18	H21	1.097178
C18	H20	1.097707

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209341.664069993	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20934166406999E6	Eh
Nuclear Repulsion	NaN

Report data

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