/CRN_T f285

Title:	/CRN_T f285
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334867
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 f285
O	-0.958594	1.314095	-0.850381
O	-2.631974	-1.052463	-0.447501
O	-2.927564	-0.299853	-1.569896
C	-0.057253	0.524752	-0.673173
C	0.888826	0.744112	0.453229
C	1.071164	-0.181102	1.388661
H	-3.366114	-0.855444	0.149700
H	-2.313455	0.465912	-1.467671
H	1.760358	0.070838	2.203896
C	0.195567	-0.593115	-1.621452
H	0.634437	-1.468520	-1.132103
H	0.932848	-0.220397	-2.349750
H	-0.727864	-0.856187	-2.151353
C	0.392931	-1.500398	1.488231
H	-0.472470	-1.586918	0.817115
H	0.030175	-1.654491	2.514439
H	1.090684	-2.326186	1.278807
C	1.502236	2.099868	0.490119
H	0.706151	2.857922	0.483745
H	2.132398	2.283418	-0.393017
H	2.117512	2.234157	1.388354

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	C4	1.211148
O2	H7	0.966658
O2	O3	1.383317
O3	H8	0.986902
C4	C10	1.487541
C4	C5	1.487267
C5	C18	1.488524
C5	C6	1.328271
C6	C14	1.486760
C6	H9	1.096845
C10	H13	1.096689
C10	H12	1.101327
C10	H11	1.094715
C14	H17	1.101200
C14	H16	1.099291
C14	H15	1.098544
C18	H21	1.097007
C18	H20	1.100328
C18	H19	1.099290

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209569.502929863	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20956950292986E6	Eh
Nuclear Repulsion	NaN

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