/CRN_T ts804

Title:	/CRN_T ts804
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335251
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 ts804
C	-0.367873	-0.772217	0.016304
C	-0.281264	0.620235	-0.107785
C	-1.055053	-0.667286	1.343128
H	-2.041060	-1.154053	1.350200
H	-0.474287	-1.040447	2.199277
C	0.317579	-1.800711	-0.611989
H	1.501496	-1.124895	-0.124287
H	0.491533	-1.715646	-1.691378
H	0.186066	-2.819730	-0.237630
C	-0.139349	1.485882	-1.312429
H	-1.112331	1.684576	-1.788706
H	0.502697	1.010992	-2.068852
H	0.306691	2.459434	-1.060735
C	-1.088274	0.857404	1.147883
H	-2.102381	1.253689	0.983349
H	-0.606683	1.453276	1.938399
O	2.172534	-0.200832	0.257874
H	2.726025	0.122054	-0.461185
H	1.063934	0.348277	0.228564

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	1.400650
C1	C3	1.497895
C1	C6	1.386505
C2	C10	1.490185
C2	C14	1.511362
C2	H19	1.413028
C3	H4	1.099637
C3	H5	1.099786
C3	C14	1.537499
C6	H9	1.093545
C6	H8	1.096621
C6	H7	1.447840
H7	O17	1.204255
C10	H12	1.099963
C10	H13	1.100047
C10	H11	1.101368
C14	H16	1.100867
C14	H15	1.101148
O17	H18	0.963147
O17	H19	1.237487

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814985.7960835214	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814985.79608352	Eh
Nuclear Repulsion	NaN

Report data

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