C_13_P_1_13_F_P_1_13_F_opt_orca

Title:	C_13_P_1_13_F_P_1_13_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486830
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6F2N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

12
C_13_P_1_13_F_P_1_13_F_opt_orca
N	1.963305	0.063036	-0.215869
C	0.664883	-0.443534	-0.160160
F	0.634793	-1.450424	0.788072
F	0.315473	-1.091668	-1.308037
N	-0.286554	0.565233	0.069261
C	-1.691635	0.212127	-0.020673
H	2.046873	1.060553	-0.283186
H	2.653231	-0.389286	0.355888
H	-0.078044	1.045129	0.932709
H	-2.277788	1.083359	0.265708
H	-1.956112	-0.032676	-1.046196
H	-1.988425	-0.621849	0.622383

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	1.003743
N1	H7	1.003272
N1	C2	1.394854
C2	F4	1.363740
C2	F3	1.383429
C2	N5	1.405517
N5	H9	1.009613
N5	C6	1.451559
C6	H12	1.094130
C6	H11	1.087002
C6	H10	1.088409

Total SCF energy

	Value	Units
Total Energy	-388.26013075	Eh
Nuclear Repulsion	277.40238484	Eh
Electronic Energy	-665.66251559	Eh
One Electron Energy	-1085.47711683	Eh
Two Electron Energy	419.81460124	Eh
Potential Energy	-774.09117093	Eh
Kinetic Energy	385.83104017	Eh
Virial Ratio	2.00629574

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.46017	3.54856	0.08839
y	5.95240	-5.01969	0.93271
z	1.79812	-0.97868	0.81944
μ [Debye]			3.16374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-388.26013075	Eh
Dispersion correction	-0.00439787	Eh
Final Single Point Energy	-388.23035639	Eh
Nuclear Repulsion	277.40238484	Eh

Report data

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