GENERAL INFO

Title: /isopropylbenzene/isopropylbenzene-sp isopropylbenzene_sp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5922
Program: Orca 6.0.0 - RELEASE
Author: Ser, Cher Tian
Formula: C9H12
Calculation type: Single point
Method: DLPNO-CCSD(T1)

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
H1 C3 1.102051
H2 C3 1.100660
C3 H4 1.101529
C3 C7 1.528559
H5 C6 1.094146
C6 C11 1.399030
C6 C10 1.395374
C7 H8 1.103566
C7 C12 1.528617
C7 C11 1.514501
H9 C10 1.093245
C10 C13 1.393593
C11 C14 1.402015
C12 H20 1.102066
C12 H19 1.100621
C12 H21 1.101531
C13 H16 1.092909
C13 C15 1.395666
C14 H17 1.093856
C14 C15 1.393176
C15 H18 1.093234

Solvation input

CPCM Dielectric -0.00352005279193Eh

Parameters:
Epsilon 2.3870
Refrac 1.4961
Epsilon function type CPCM

Total SCF energy

Value Units
Total Energy -347.92906635630681 Eh
Nuclear Repulsion 422.40117948229062 Eh
Electronic Energy -770.32672578580548 Eh
One Electron Energy -1306.69786689939474 Eh
Two Electron Energy 536.37114111358926 Eh
Potential Energy -695.32774980662339 Eh
Kinetic Energy 347.39868345031653 Eh
Virial Ratio 2.00152672687393
DLPNO-CCSD(T1) CCSD Energy -349.43234316 Eh
T1 diagnostic 0.009377237

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -347.92906636 Eh
CPCM Dielectric -0.00352005 Eh
Nuclear Repulsion 422.40117948 Eh
DLPNO-CCSD(T1) CCSD Energy -349.43234316 Eh

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