/CRN_T ts278

Title:	/CRN_T ts278
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334604
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 ts278
O	-3.374194	1.603091	-0.834881
O	-3.049857	0.402346	-0.239465
O	-2.587154	0.675305	1.012407
C	0.844214	0.546569	0.013099
C	0.575086	-0.825348	0.049222
C	2.239531	1.039400	-0.234362
H	2.233084	2.129001	-0.359238
H	2.680381	0.607396	-1.144238
H	2.916229	0.811412	0.603078
C	-0.211172	1.383165	0.283924
H	-4.108225	1.906592	-0.277140
H	0.068483	2.448894	0.323856
H	-1.434987	1.057774	0.680180
C	-0.774498	-1.368985	0.095631
H	-1.400208	-0.867323	0.867320
H	-0.789829	-2.459565	0.193794
H	-1.331628	-1.049662	-0.801602
C	1.677058	-1.801322	-0.018880
H	2.663613	-1.378106	0.194455
H	1.689035	-2.203876	-1.046466
H	1.475038	-2.656759	0.639305

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	H11	0.970562
O1	O2	1.378950
O2	O3	1.362272
O3	H13	1.258629
C4	C6	1.500344
C4	C5	1.398532
C4	C10	1.373709
C5	C18	1.473603
C5	C14	1.455703
C6	H9	1.100547
C6	H8	1.099477
C6	H7	1.096752
C10	H12	1.102534
C10	H13	1.326884
C14	H16	1.095097
C14	H15	1.112961
C14	H17	1.103353
C18	H20	1.103687
C18	H19	1.094493
C18	H21	1.098086

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1209032.2676574097	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.20903226765741E6	Eh
Nuclear Repulsion	NaN

Report data

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