C_13_P_1_13_F_1_P_1_13_F_1_opt_orca

Title:	C_13_P_1_13_F_1_P_1_13_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486827
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6FN2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

11
C_13_P_1_13_F_1_P_1_13_F_1_opt_orca
N	1.412627	0.689550	0.316154
C	0.941977	-0.439846	-0.141965
F	1.816228	-1.336838	-0.469613
N	-0.310341	-0.746770	-0.302177
C	-1.420136	0.146013	0.011641
H	0.813894	1.450353	0.599391
H	2.410502	0.827150	0.398944
H	-0.510547	-1.669054	-0.667209
H	-1.434718	0.392586	1.072598
H	-2.346106	-0.365723	-0.226714
H	-1.373280	1.052578	-0.591049

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	H6	1.008725
N1	H7	1.010714
N1	C2	1.306491
C2	N4	1.299296
C2	F3	1.294706
N4	C5	1.458488
N4	H8	1.011899
C5	H9	1.089330
C5	H11	1.089629
C5	H10	1.084485

Total SCF energy

	Value	Units
Total Energy	-288.34893627	Eh
Nuclear Repulsion	191.88416987	Eh
Electronic Energy	-480.23310614	Eh
One Electron Energy	-764.54701847	Eh
Two Electron Energy	284.31391234	Eh
Potential Energy	-574.75678119	Eh
Kinetic Energy	286.40784492	Eh
Virial Ratio	2.00677737

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.51859	5.97472	-0.54387
y	4.53566	-3.68130	0.85436
z	1.57811	-1.25634	0.32177
μ [Debye]			2.70109

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-288.34893627	Eh
Dispersion correction	-0.00394637	Eh
Final Single Point Energy	-288.3305219	Eh
Nuclear Repulsion	191.88416987	Eh

Report data

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