PBE-QIDH-NL_tbu_me

Title:	PBE-QIDH-NL_tbu_me
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495268
Program:	Orca 5.0.3 - RELEASE
Author:	Maiz Pastor, Pablo
Formula:	C5H12
Calculation type:	Single point
Method:	RKS

JOB |

Atomic coordinates [Å]

17
PBE-QIDH-NL_tbu_me
C	0.000020	-0.000003	0.000000
C	0.049377	1.445233	-0.511257
C	-1.276312	-0.679808	-0.511287
C	1.226916	-0.765428	-0.511235
H	-1.301747	-0.693329	-1.607154
H	-2.170219	-0.151597	-0.159612
H	-1.336777	-1.716358	-0.159646
H	1.251422	-0.780749	-1.607098
H	1.216379	-1.803658	-0.159504
H	2.154794	-0.299498	-0.159533
H	0.050339	1.474081	-1.607121
H	0.953731	1.955386	-0.159627
H	-0.818111	2.015770	-0.159538
C	0.000045	-0.000020	1.533799
H	-0.034925	-1.023009	1.926241
H	-0.868369	0.541764	1.926317
H	0.903467	0.481190	1.926234

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	C14	1.533799
C1	C3	1.533810
C1	C4	1.533790
C1	C2	1.533795
C2	H12	1.096246
C2	H11	1.096244
C2	H13	1.096245
C3	H6	1.096244
C3	H7	1.096241
C3	H5	1.096246
C4	H10	1.096240
C4	H8	1.096244
C4	H9	1.096242
C14	H17	1.096239
C14	H16	1.096240
C14	H15	1.096239

Total SCF energy

	Value	Units
Total Energy	-197.19865087	Eh
Nuclear Repulsion	198.37389845	Eh
Electronic Energy	-395.57254932	Eh
One Electron Energy	-657.00274397	Eh
Two Electron Energy	261.43019465	Eh
Potential Energy	-393.42242296	Eh
Kinetic Energy	196.22377209	Eh
Virial Ratio	2.00496820
MP2 Energy	-197.55095078	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00010	0.00012	0.00002
y	0.00004	-0.00002	0.00003
z	-0.00007	-0.00000	-0.00007
μ [Debye]			0.00020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-197.19865087	Eh
Final Single Point Energy	-197.55095078	Eh
Nuclear Repulsion	198.37389845	Eh
MP2 Energy	-197.55095078	Eh

Report data

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