/CRN_T ts795

Title:	/CRN_T ts795
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/334922
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 ts795
C	0.129553	-0.242468	0.035960
C	-1.321568	-0.114764	0.214052
C	0.988053	-1.194928	-0.268881
H	0.488344	-2.159497	-0.443254
H	2.696205	-0.615918	-0.598558
C	0.920326	1.435675	-0.120857
H	0.831571	2.230441	0.636258
H	0.275925	1.678016	-0.967633
H	1.964454	1.208996	-0.399785
C	-2.057650	-1.396696	0.024677
H	-1.705040	-2.158169	0.734807
H	-1.892049	-1.794869	-0.986541
H	-3.134856	-1.253731	0.171150
C	-1.951619	1.014510	0.517158
H	-3.036121	1.023817	0.643968
H	-1.434294	1.964799	0.658183
O	3.488560	-0.006424	-0.684535
H	4.029514	-0.215083	0.083698
H	0.720693	0.596291	0.750133

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	C2	1.467575
C1	C3	1.318002
C1	H19	1.250202
C2	C14	1.328194
C2	C10	1.490313
C3	H4	1.100231
H5	O17	1.003345
C6	H8	1.091335
C6	H7	1.101251
C6	H9	1.104259
C6	H19	1.225986
C10	H13	1.096478
C10	H12	1.099331
C10	H11	1.099299
C14	H15	1.091931
C14	H16	1.091128
O17	H18	0.962472

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-814835.1816945178	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-814835.18169452	Eh
Nuclear Repulsion	NaN

Report data

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