/CRN_T ts823

Title:	/CRN_T ts823
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334778
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

19
/CRN_T ts823
C	-0.815812	0.198984	-0.193148
C	-0.606174	-0.117758	-1.421993
C	1.402699	-1.189922	2.301511
H	0.303958	-1.252067	2.450221
H	1.633528	-2.052042	1.641126
C	-1.347792	1.066827	0.858274
H	-1.948001	0.490792	1.577298
H	-1.970485	1.869506	0.443796
H	-0.489829	1.502694	1.392662
C	-0.742104	0.098311	-2.864513
H	-1.357481	0.980253	-3.082861
H	-1.201204	-0.777125	-3.345959
H	0.245536	0.238705	-3.327329
C	0.029787	-1.005350	-0.415834
H	-0.372564	-2.016437	-0.231820
H	1.122798	-0.940140	-0.258042
O	1.739292	1.229543	1.499993
H	1.937113	0.499825	2.138227
H	2.436736	1.175400	0.838390

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	C2	1.286209
C1	C6	1.463435
C1	C14	1.488304
C2	C10	1.464933
C2	C14	1.484797
C3	H4	1.110499
C3	H5	1.110244
C6	H7	1.099574
C6	H9	1.100750
C6	H8	1.097193
C10	H12	1.099523
C10	H11	1.097354
C10	H13	1.099701
C14	H15	1.103651
C14	H16	1.106265
O17	H18	0.989426
O17	H19	0.962849

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814703.8748796412	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814703.87487964	Eh
Nuclear Repulsion	NaN

Report data

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