CH4_M06-2X_6-311+G(d,p)__sp

Title:	CH4_M06-2X_6-311+G(d,p)__sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/469182
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian
Formula:	CH4
Calculation type:	Single point
Method:	DFT ( M062X )

JOB |

Atomic coordinates [Å]

5
CH4_M06-2X_6-311+G(d,p)__sp
C	0.000009	0.000005	0.000030
H	1.037925	0.266164	-0.180508
H	-0.515142	0.840283	0.457516
H	-0.043508	-0.857748	0.665573
H	-0.479385	-0.248758	-0.942935

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	1.086546
C1	H2	1.086602
C1	H3	1.086619
C1	H5	1.086685

Total SCF energy

	Value	Units
Total Energy	-40.49690081	Eh
Nuclear Repulsion	13.47726585	Eh
Electronic Energy	-53.97416666	Eh
One Electron Energy	-79.89670404	Eh
Two Electron Energy	25.92253739	Eh
Potential Energy	-80.79490868	Eh
Kinetic Energy	40.29800787	Eh
Virial Ratio	2.00493555

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.00010	0.00006	-0.00005
y	-0.00005	0.00004	-0.00002
z	-0.00033	0.00033	-0.00000
μ [Debye]			0.00013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-40.49690081	Eh
Final Single Point Energy	-40.49690081	Eh
Nuclear Repulsion	13.47726585	Eh

Report data

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