/CRN_T c150

Title:	/CRN_T c150
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334771
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O3
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

21
/CRN_T c150
O	-0.679356	-1.596763	-2.284459
O	-0.587983	-2.146142	-0.991178
O	-1.755053	-1.851142	-0.375659
C	-0.021896	0.572355	0.791652
C	0.498463	-0.048564	-0.272452
C	-0.023208	2.055794	0.908925
H	0.603273	2.555745	0.162212
H	0.319888	2.355671	1.910264
H	-1.051432	2.435891	0.804170
C	-0.644851	-0.142270	1.944118
H	-1.115225	-1.079236	1.622369
H	-1.430336	0.483058	2.390280
H	0.097136	-0.331072	2.736481
C	0.552262	-1.527666	-0.318875
H	0.518050	-2.009943	0.662703
H	1.414315	-1.900489	-0.887286
H	-1.547612	-1.161549	-2.110214
C	1.095760	0.687476	-1.434622
H	1.965112	1.293751	-1.137887
H	0.368280	1.364207	-1.905561
H	1.424412	-0.009112	-2.214982

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	O2	1.408099
O1	H17	0.986733
O2	O3	1.352013
O2	C14	1.461049
C4	C10	1.492294
C4	C6	1.488068
C4	C5	1.337397
C5	C18	1.499719
C5	C14	1.480808
C6	H9	1.101223
C6	H7	1.095449
C6	H8	1.100146
C10	H13	1.101830
C10	H12	1.098673
C10	H11	1.096667
C14	H15	1.094193
C14	H16	1.097826
C18	H19	1.100633
C18	H20	1.099535
C18	H21	1.096453

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209166.1383746155	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20916613837462E6	Eh
Nuclear Repulsion	NaN

Report data

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