C_19_P_1_19_F_P_1_19_F_sp_orca

Title:	C_19_P_1_19_F_P_1_19_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486903
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H8F2N2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

15
C_19_P_1_19_F_P_1_19_F_sp_orca
N	-1.326860	1.079282	-0.214233
C	-0.724202	-0.183519	-0.152427
F	-1.078706	-0.737899	1.054008
F	-1.209552	-1.082007	-1.073277
N	0.660323	-0.099126	-0.359834
C	1.450353	0.588740	0.649953
C	2.856158	0.838104	0.136132
H	-2.315927	1.057784	-0.014008
H	-1.147146	1.538023	-1.093988
H	1.047521	-1.004715	-0.588970
H	1.494482	0.031083	1.593131
H	0.963156	1.537576	0.871761
H	3.372600	-0.095328	-0.095689
H	3.450892	1.358067	0.886682
H	2.840547	1.444303	-0.769010

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H8	1.009359
N1	H9	1.008320
N1	C2	1.400601
C2	N5	1.402515
C2	F3	1.374225
C2	F4	1.375067
N5	C6	1.454983
N5	H10	1.011196
C6	H12	1.089426
C6	C7	1.517393
C6	H11	1.096592
C7	H14	1.089677
C7	H15	1.089497
C7	H13	1.091672

Total SCF energy

	Value	Units
Total Energy	-427.37796758	Eh
Nuclear Repulsion	347.88823694	Eh
Electronic Energy	-775.26620452	Eh
One Electron Energy	-1278.09719499	Eh
Two Electron Energy	502.83099047	Eh
Potential Energy	-853.78994464	Eh
Kinetic Energy	426.41197706	Eh
Virial Ratio	2.00226539
MP2 Energy	-428.13173492	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.22241	-10.85540	0.36702
y	7.19560	-6.63403	0.56156
z	0.75576	-0.91787	-0.16211
μ [Debye]			1.75427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-427.37796758	Eh
Dispersion correction	-0.00598817	Eh
Final Single Point Energy	-428.13772308	Eh
Nuclear Repulsion	347.88823694	Eh
MP2 Energy	-428.13173492	Eh

Report data

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