/CRN_T ts799

Title:	/CRN_T ts799
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335143
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 ts799
C	-1.353708	0.256222	0.010830
C	0.095562	0.184729	0.286554
C	-1.988952	1.408183	0.182741
H	-1.451323	2.305879	0.499576
H	-3.061967	1.500104	-0.004039
C	-2.031200	-0.976439	-0.479134
H	-1.875878	-1.817069	0.213529
H	-1.634630	-1.287300	-1.456890
H	-3.110368	-0.814892	-0.590276
C	1.037942	-0.703987	-0.288611
H	0.577308	-0.385898	-2.398673
H	0.567165	-1.669337	-0.559794
H	2.853495	-0.142502	0.053824
C	0.676036	0.749123	1.366429
H	1.772000	0.772179	1.433186
H	0.068321	1.132036	2.194656
O	3.622933	0.244420	0.539071
H	3.979054	-0.502444	1.030734
H	1.258210	-0.253009	-2.033715

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	1.476996
C1	C3	1.326689
C1	C6	1.489468
C2	C14	1.349674
C2	C10	1.417290
C3	H4	1.093292
C3	H5	1.093022
C6	H7	1.100257
C6	H8	1.099958
C6	H9	1.096838
C10	H12	1.107733
H13	O17	0.988538
C14	H15	1.098237
C14	H16	1.096313
O17	H18	0.962476

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814836.5903022765	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814836.59030228	Eh
Nuclear Repulsion	NaN

Report data

Creative Commons License

This HTML file

Creative Commons License