/CRN_T ts742

Title:	/CRN_T ts742
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335057
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T ts742
O	-1.403802	0.990752	-2.546323
O	-0.978211	1.129574	-1.312840
C	-1.618034	0.563450	-0.392046
C	-1.004274	0.686192	0.909844
H	-0.659913	1.709697	1.121425
H	0.390785	0.481964	0.627834
H	-1.581385	0.278377	1.740203
C	-2.781598	-0.235036	-0.754142
H	-2.446690	-0.950791	-1.521302
H	-3.501046	0.414499	-1.274779
H	-3.220007	-0.742286	0.109515
O	-0.503482	-1.373546	0.694443
O	0.399789	-1.190654	-0.219365
C	1.303609	-0.311216	0.222470
C	2.124847	0.228484	-0.895152
H	1.494586	0.403568	-1.776706
H	2.930961	-0.472644	-1.156073
H	2.589696	1.175954	-0.594283
C	1.984039	-0.633575	1.515163
H	1.262268	-1.074508	2.211053
H	2.418516	0.271410	1.958415
H	2.799344	-1.349666	1.332645

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	1.312204
O2	C3	1.256078
C3	C4	1.444536
C3	C8	1.456905
C4	H6	1.437856
C4	H5	1.100415
C4	H7	1.090351
H6	C14	1.275422
C8	H10	1.100257
C8	H11	1.093348
C8	H9	1.101364
O12	O13	1.297841
O13	C14	1.336234
C14	C15	1.488215
C14	C19	1.495979
C15	H18	1.097409
C15	H16	1.097734
C15	H17	1.099764
C19	H22	1.100373
C19	H20	1.095281
C19	H21	1.097379

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1406155.7702016304	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40615577020163E6	Eh
Nuclear Repulsion	NaN

Report data

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