/Alkenes/DLPNO-CCSDT Isopropylene

Title:	/Alkenes/DLPNO-CCSDT Isopropylene
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/197845
Program:	Orca 4.2.1 - RELEASE
Author:	Ieritano, Christian
Formula:	C3H6
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

9
/Alkenes/DLPNO-CCSDT Isopropylene
C	0.134725	-0.453517	0.000004
H	0.169868	-1.540149	0.000016
C	1.274086	0.220425	-0.000005
H	2.231267	-0.285433	-0.000002
H	1.289708	1.305105	-0.000017
C	-1.228605	0.161831	0.000001
H	-1.798696	-0.153285	-0.877122
H	-1.798687	-0.153260	0.877139
H	-1.174415	1.250773	-0.000015

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	C6	1.495768
C1	C3	1.323760
C1	H2	1.087200
C3	H5	1.084792
C3	H4	1.082630
C6	H8	1.092541
C6	H7	1.092541
C6	H9	1.090290

Total SCF energy

	Value	Units
Total Energy	-117.12003951	Eh
Nuclear Repulsion	70.97065712	Eh
Electronic Energy	-188.09069663	Eh
One Electron Energy	-297.00772767	Eh
Two Electron Energy	108.91703104	Eh
Potential Energy	-234.12482012	Eh
Kinetic Energy	117.00478061	Eh
Virial Ratio	2.00098508
DLPNO-CCSD(T) CCSD Energy	-117.66216859	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-117.68339471
T1 diagnostic	0.009717337

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.15791	1.00297	-0.15494
y	0.45491	-0.48591	-0.03100
z	-0.00000	0.00000	0.00000
μ [Debye]			0.40163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-117.12003951	Eh
Nuclear Repulsion	70.97065712	Eh
DLPNO-CCSD(T) CCSD Energy	-117.66216859	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-117.68339471

Report data

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