C_14_P_1_14_F_P_1_14_F_sp_orca

Title:	C_14_P_1_14_F_P_1_14_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486843
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_14_P_1_14_F_P_1_14_F_sp_orca
C	2.048877	1.124594	-0.187315
N	1.402727	-0.166602	-0.325898
C	0.055707	-0.249471	0.060532
F	-0.266805	-1.586120	0.103865
F	-0.176842	0.170924	1.347969
N	-0.758142	0.499440	-0.795098
C	-2.186774	0.518335	-0.555027
H	2.154390	1.463878	0.847568
H	3.041467	1.065663	-0.630546
H	1.487484	1.879463	-0.732954
H	1.941848	-0.909697	0.095251
H	-0.524282	0.297415	-1.755465
H	-2.399156	0.923657	0.431516
H	-2.647778	1.184713	-1.281976
H	-2.669786	-0.460233	-0.636362

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	H9	1.088651
C1	H8	1.094180
C1	H10	1.087525
C1	N2	1.450483
N2	C3	1.403801
N2	H11	1.010054
C3	F5	1.374156
C3	N6	1.398328
C3	F4	1.375690
N6	C7	1.448786
N6	H12	1.008865
C7	H13	1.087501
C7	H14	1.088595
C7	H15	1.094309

Total SCF energy

	Value	Units
Total Energy	-427.36447373	Eh
Nuclear Repulsion	357.04757453	Eh
Electronic Energy	-784.41204826	Eh
One Electron Energy	-1296.37189864	Eh
Two Electron Energy	511.95985038	Eh
Potential Energy	-853.77485014	Eh
Kinetic Energy	426.41037641	Eh
Virial Ratio	2.00223751
MP2 Energy	-428.11756958	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77502	-0.53889	0.23613
y	6.42123	-6.04387	0.37736
z	-4.78779	4.23369	-0.55409
μ [Debye]			1.80661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-427.36447373	Eh
Dispersion correction	-0.00600103	Eh
Final Single Point Energy	-428.12357061	Eh
Nuclear Repulsion	357.04757453	Eh
MP2 Energy	-428.11756958	Eh

Report data

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