/CRN_T ts807

Title:	/CRN_T ts807
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334825
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 ts807
C	-0.752802	0.033055	0.725277
C	-0.407637	0.106486	-0.603222
C	0.263281	-0.957137	1.165043
H	1.246734	-0.516882	1.377469
H	-0.047373	-1.718880	1.896286
C	-1.929630	0.516028	1.473735
H	-2.488966	-0.334373	1.890759
H	-2.599326	1.103816	0.834893
H	-1.605874	1.134010	2.324170
C	-0.204394	0.747104	-1.801887
H	-0.325499	1.831593	-1.883394
H	-0.407190	0.193990	-2.722627
H	1.175536	-0.225274	-1.842401
C	0.059496	-1.220873	-0.307750
H	1.241889	-1.031268	-1.338293
H	-0.457204	-2.126833	-0.648123
O	2.429076	0.993879	0.180744
H	3.061075	0.385882	-0.216473
H	1.748808	1.085678	-0.504205

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	1.374569
C1	C6	1.475932
C1	C3	1.485362
C2	C10	1.374226
C2	C14	1.437845
C3	H4	1.098239
C3	H5	1.100670
C3	C14	1.510035
C6	H9	1.099981
C6	H8	1.096406
C6	H7	1.099975
C10	H12	1.093079
C10	H11	1.094270
C14	H16	1.097086
O17	H18	0.962738
O17	H19	0.969715

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814813.0728089107	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814813.07280891	Eh
Nuclear Repulsion	NaN

Report data

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