/CRN_T f195

Title:	/CRN_T f195
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334669
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 f195
O	-2.054022	-1.439613	-1.246216
O	-2.880018	-0.365732	-1.377354
O	-3.055984	0.182960	-0.137577
C	0.563840	0.271865	-0.823436
C	0.826191	0.251944	0.610285
C	-0.000368	1.349102	-0.026166
H	0.443409	2.345190	-0.121415
H	-3.751028	-0.367517	0.257914
H	-1.081266	1.332623	0.151836
C	0.732416	-0.279625	-2.007193
H	1.321332	-1.194069	-2.126531
H	0.308134	0.175379	-2.907252
H	-1.158658	-1.054033	-1.361734
C	0.099488	-0.758135	1.450069
H	0.649295	-1.710406	1.479643
H	-0.904395	-0.953485	1.050548
H	-0.003411	-0.394462	2.483147
C	2.214202	0.588214	1.070058
H	2.686568	1.329289	0.411005
H	2.851272	-0.308112	1.079764
H	2.193001	0.998621	2.090606

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	H13	0.981678
O1	O2	1.361134
O2	O3	1.367140
O3	H8	0.970837
C4	C5	1.457663
C4	C10	1.316754
C4	C6	1.454101
C5	C18	1.500347
C5	C6	1.513943
C5	C14	1.501198
C6	H9	1.095581
C6	H7	1.094624
C10	H12	1.094143
C10	H11	1.094199
C14	H16	1.097980
C14	H17	1.100043
C14	H15	1.099992
C18	H21	1.100184
C18	H19	1.098487
C18	H20	1.099706

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209211.231008581	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20921123100858E6	Eh
Nuclear Repulsion	NaN

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