/CRN_T c21

Title:	/CRN_T c21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334641
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 c21
O	-0.409270	1.580635	-0.179716
O	-2.554771	0.118359	0.086205
O	-1.400493	-0.311902	0.710481
C	-0.193468	0.471775	0.542038
C	-0.322767	-0.830304	-0.140536
C	0.709305	2.080416	-0.836359
H	1.203300	1.306344	-1.448136
H	1.449338	2.502908	-0.135310
H	0.367097	2.883266	-1.499682
C	0.542273	0.673070	1.820304
H	0.409324	-0.177291	2.495904
H	0.142545	1.573272	2.304579
H	1.615778	0.815592	1.635820
C	0.279921	-2.077924	0.403316
H	0.455583	-2.024959	1.482941
H	1.236635	-2.276945	-0.099113
H	-0.392461	-2.923164	0.203751
C	-0.702246	-0.835172	-1.576071
H	0.196540	-0.909364	-2.203123
H	-1.286511	0.063874	-1.796054
H	-1.345653	-1.702483	-1.771237

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	C4	1.340549
O1	C6	1.390026
O2	O3	1.381015
O3	C5	1.467809
O3	C4	1.448942
C4	C5	1.475816
C4	C10	1.488556
C5	C18	1.484854
C5	C14	1.488477
C6	H8	1.103458
C6	H7	1.103399
C6	H9	1.096208
C10	H13	1.098526
C10	H11	1.094178
C10	H12	1.097573
C14	H15	1.095104
C14	H16	1.098793
C14	H17	1.098341
C18	H19	1.098415
C18	H20	1.094551
C18	H21	1.097401

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209339.2530990897	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20933925309909E6	Eh
Nuclear Repulsion	NaN

Report data

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