gracTCA-QIDH

Title:	gracTCA-QIDH
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/500897
Program:	Orca 6.1.0 - RELEASE
Author:	Maiz Pastor, Pablo
Formula:	C4H10
Calculation type:	Single point
Method:	dft

JOB |

Atomic coordinates [Å]

14
gracTCA-QIDH
C	0.590548	1.437715	-0.512024
H	-0.344397	1.997358	-0.555829
H	0.703646	0.905509	-1.454723
H	1.405786	2.155942	-0.440925
C	0.590548	0.483546	0.676489
H	1.520768	-0.089762	0.686162
H	0.575510	1.063339	1.600852
C	-0.590548	-0.483546	0.676489
H	-1.520768	0.089762	0.686162
H	-0.575510	-1.063339	1.600852
C	-0.590548	-1.437715	-0.512024
H	0.344397	-1.997358	-0.555829
H	-1.405786	-2.155942	-0.440925
H	-0.703646	-0.905509	-1.454723

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	H4	1.088815
C1	C5	1.524140
C1	H3	1.088447
C1	H2	1.090523
C5	H7	1.091253
C5	H6	1.092742
C5	C8	1.526517
C8	H9	1.092742
C8	H10	1.091253
C8	C11	1.524140
C11	H12	1.090523
C11	H14	1.088447
C11	H13	1.088815

Total SCF energy

	Value	Units
Total Energy	-158.07804511470528	Eh
Nuclear Repulsion	133.11464158371342	Eh
Electronic Energy	-291.19266806834389	Eh
One Electron Energy	-474.68277550793437	Eh
Two Electron Energy	183.49010743959047	Eh
Potential Energy	-315.54674400419560	Eh
Kinetic Energy	157.46869888949035	Eh
Virial Ratio	2.00386963396226
MP2 Energy	-158.36149712	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-0.000000000	-0.000000281	-0.000000281
y	-0.000000000	0.000000053	0.000000053
z	-0.892765526	0.929186705	0.036421179
μ [Debye]			0.092575280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-158.07804511	Eh
Final Single Point Energy	-158.36149711	Eh
Nuclear Repulsion	133.11464158	Eh
MP2 Energy	-158.36149712	Eh

Report data

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