/CRN_T ts365

Title:	/CRN_T ts365
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334606
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 ts365
O	1.625908	1.278372	-1.514222
O	-2.623589	-1.068817	0.939798
O	-1.485324	-0.793614	1.751294
C	-0.721070	-0.097908	0.902490
C	-0.311265	-0.867315	-0.209302
C	-1.153492	1.323555	0.708339
H	-0.619089	1.838111	-0.100320
H	-1.033510	1.872806	1.650649
H	-2.223998	1.218772	0.482010
C	0.811942	-0.215602	1.318253
H	1.330296	-1.160396	1.090659
H	0.689520	-0.209254	2.409389
H	1.393694	0.632003	0.943672
C	-0.554951	-2.297590	-0.312432
H	-1.242045	-2.602812	0.488988
H	0.377254	-2.872061	-0.423063
H	-1.100185	-2.406791	-1.264136
C	2.052085	2.015608	-2.350473
H	2.658322	2.911333	-2.087032
H	1.866169	1.846342	-3.435166
H	0.263327	-0.344743	-0.989396

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	C18	1.193507
O2	O3	1.424749
O3	C4	1.337370
C4	C5	1.412801
C4	C6	1.498413
C4	C10	1.592744
C5	H21	1.100811
C5	C14	1.454547
C6	H8	1.097278
C6	H7	1.097399
C6	H9	1.099177
C10	H13	1.094158
C10	H11	1.101420
C10	H12	1.098000
C14	H15	1.098878
C14	H17	1.102246
C14	H16	1.100574
C18	H19	1.113215
C18	H20	1.113452

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209192.5896442276	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20919258964423E6	Eh
Nuclear Repulsion	NaN

Report data

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