/CRN_T ts813

Title:	/CRN_T ts813
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334863
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 ts813
C	0.100016	-0.738628	0.154609
C	-0.246148	0.780864	0.156566
C	-0.605878	-0.329810	-0.919395
H	-1.615662	-0.576594	-1.252070
H	-2.719738	-2.536248	1.495012
C	0.890802	-1.437712	0.950391
H	1.262272	-1.013730	1.883986
H	1.208288	-2.443550	0.667003
H	-1.971660	-2.362793	1.460519
C	0.820873	1.798638	-0.045907
H	0.382531	2.755759	-0.360895
H	1.507470	1.453706	-0.830624
H	1.377818	1.967851	0.885757
C	-1.474356	1.016693	0.692076
H	-1.862064	2.035106	0.810837
H	-2.115555	0.184841	0.988323
O	1.852564	0.065475	-2.514635
H	0.918893	-0.009668	-2.236024
H	2.289533	-0.610200	-1.985528

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	C3	1.348667
C1	C2	1.558425
C1	C6	1.321867
C2	C3	1.587670
C2	C14	1.360471
C2	C10	1.488419
C3	H4	1.091439
C6	H7	1.090574
C6	H8	1.092161
C10	H11	1.098837
C10	H13	1.098553
C10	H12	1.098259
C14	H15	1.096169
C14	H16	1.091273
O17	H18	0.977247
O17	H19	0.963033

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814828.1114693449	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814828.11146934	Eh
Nuclear Repulsion	NaN

Report data

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