/CRN_T ts829

Title:	/CRN_T ts829
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335129
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 ts829
C	-0.298355	-1.526928	0.756641
C	0.032157	1.813908	-1.118803
C	-0.168890	-2.340138	-0.229835
H	-1.720978	-1.306531	-0.350126
H	0.638206	-3.077920	-0.222515
C	0.146760	-1.080396	2.087279
H	-0.635152	-1.231863	2.844825
H	0.430316	-0.017559	2.101131
H	1.026422	-1.669521	2.374193
C	1.319729	1.519700	-0.441600
H	2.126293	2.120463	-0.888055
H	1.586509	0.457640	-0.529216
H	1.284456	1.790386	0.623528
C	-0.627318	0.966939	-1.898616
H	-0.256051	-0.050503	-2.075892
H	-1.552763	1.263992	-2.400399
O	-1.636371	-0.635327	0.400041
H	-0.374652	2.823764	-0.979573
H	-1.320317	0.179894	-0.053009

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	C3	1.284993
C1	O17	1.646938
C1	C6	1.472452
C2	C10	1.484251
C2	H18	1.097583
C2	C14	1.326790
C3	H5	1.093517
H4	O17	1.010160
C6	H8	1.100100
C6	H9	1.096902
C6	H7	1.099184
C10	H12	1.098554
C10	H13	1.099552
C10	H11	1.100356
C14	H15	1.097477
C14	H16	1.093836
O17	H19	0.984748

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814918.7645637352	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814918.76456374	Eh
Nuclear Repulsion	NaN

Report data

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