/CRN_T ts345

Title:	/CRN_T ts345
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334624
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 ts345
O	-3.609707	-0.768991	1.332945
O	-2.690663	-1.350834	0.473040
O	-1.774693	-1.991491	1.250362
C	0.214116	0.795399	0.183193
C	0.960530	-0.133026	-0.523141
C	0.467785	2.260469	-0.004837
H	0.391060	2.562137	-1.059648
H	1.468022	2.555678	0.347082
H	-0.265528	2.848792	0.559397
C	-0.753143	0.306233	1.044155
H	-1.319550	1.082407	1.583370
H	-3.879672	-1.539655	1.858487
H	-1.082859	-0.919617	1.311389
C	0.759707	-1.586998	-0.460191
H	-0.145376	-1.905049	0.082317
H	1.654061	-2.029994	0.008751
H	0.743213	-1.980343	-1.488117
C	2.023180	0.339729	-1.433330
H	2.627467	1.131632	-0.970674
H	1.541937	0.797513	-2.313661
H	2.670114	-0.473987	-1.780890

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	H12	0.971081
O1	O2	1.386585
O2	O3	1.361497
O3	H13	1.277212
C4	C10	1.384243
C4	C6	1.498711
C4	C5	1.384924
C5	C18	1.476878
C5	C14	1.469125
C6	H7	1.099781
C6	H8	1.100668
C6	H9	1.096463
C10	H11	1.101824
C10	H13	1.297241
C14	H16	1.102733
C14	H17	1.100738
C14	H15	1.102110
C18	H19	1.098328
C18	H20	1.102789
C18	H21	1.096109

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209042.1912661379	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20904219126614E6	Eh
Nuclear Repulsion	NaN

Report data

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