C_14_P_1_14_F_P_1_14_F_opt_orca

Title:	C_14_P_1_14_F_P_1_14_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486842
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H8F2N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

15
C_14_P_1_14_F_P_1_14_F_opt_orca
C	2.015361	0.740863	0.080267
N	1.369211	-0.550332	-0.058315
C	0.022192	-0.633201	0.328114
F	-0.300321	-1.969850	0.371448
F	-0.210358	-0.212807	1.615552
N	-0.791657	0.115710	-0.527515
C	-2.220289	0.134604	-0.287444
H	2.120874	1.080147	1.115151
H	3.007951	0.681932	-0.362964
H	1.453968	1.495733	-0.465371
H	1.908333	-1.293428	0.362834
H	-0.557797	-0.086316	-1.487882
H	-2.432672	0.539927	0.699098
H	-2.681294	0.800983	-1.014393
H	-2.703302	-0.843964	-0.368779

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	1.094181
C1	H10	1.087525
C1	N2	1.450482
N2	C3	1.403800
N2	H11	1.010055
C3	F5	1.374157
C3	N6	1.398327
C3	F4	1.375690
N6	C7	1.448786
N6	H12	1.008866
C7	H13	1.087501
C7	H14	1.088596
C7	H15	1.094309

Total SCF energy

	Value	Units
Total Energy	-427.49036826	Eh
Nuclear Repulsion	357.05241391	Eh
Electronic Energy	-784.54278217	Eh
One Electron Energy	-1296.48079611	Eh
Two Electron Energy	511.93801394	Eh
Potential Energy	-852.20094621	Eh
Kinetic Energy	424.71057794	Eh
Virial Ratio	2.00654514

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.77502	-0.55082	0.22420
y	6.42123	-6.11712	0.30410
z	-4.78779	4.27219	-0.51560
μ [Debye]			1.62474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-427.49036826	Eh
Dispersion correction	-0.00614274	Eh
Final Single Point Energy	-427.45536064	Eh
Nuclear Repulsion	357.05241391	Eh

Report data

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