/CRN_T ts97

Title:	/CRN_T ts97
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335230
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 ts97
O	-2.207896	-0.010956	0.704574
O	-1.570721	0.852947	-0.013709
O	-1.848212	0.814359	-1.252915
C	0.524334	0.483395	0.283516
C	0.290053	-0.823091	-0.146230
C	0.988072	1.487548	-0.696034
H	0.200998	1.586310	-1.467531
H	1.909301	1.170517	-1.205245
H	1.157872	2.466195	-0.233341
C	0.505187	0.840470	1.725107
H	-0.403183	0.464760	2.213460
H	0.537566	1.928067	1.857136
H	1.376112	0.407732	2.241176
C	-0.365111	-1.715590	0.713039
H	-0.180834	-1.652399	1.789323
H	-0.561402	-2.727080	0.344629
H	-1.493900	-1.046271	0.656132
C	0.307975	-1.098317	-1.594786
H	1.202440	-0.708023	-2.095027
H	-0.572501	-0.553928	-2.006577
H	0.203848	-2.166645	-1.816698

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	1.291608
O1	H17	1.258576
O2	O3	1.270481
C4	C10	1.485280
C4	C5	1.395162
C4	C6	1.477462
C5	C18	1.474580
C5	C14	1.401477
C6	H9	1.095750
C6	H8	1.099303
C6	H7	1.106547
C10	H12	1.096060
C10	H13	1.100954
C10	H11	1.097626
C14	H17	1.313541
C14	H15	1.093773
C14	H16	1.094244
C18	H21	1.096089
C18	H19	1.096648
C18	H20	1.114078

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209041.4535172696	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20904145351727E6	Eh
Nuclear Repulsion	NaN

Report data

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