C_28_P_1_28_F_P_1_28_F_opt_orca

Title:	C_28_P_1_28_F_P_1_28_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487022
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C5H4F4N2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

15
C_28_P_1_28_F_P_1_28_F_opt_orca
F	-2.045373	1.561981	-0.098273
N	-2.367941	0.322549	0.380386
F	-1.918214	0.362867	1.670276
C	-1.430643	-0.603823	-0.312029
F	-1.822654	-0.579916	-1.583025
F	-1.698715	-1.798738	0.209579
N	-0.061754	-0.312465	-0.207235
C	0.631190	0.552022	-1.029727
C	1.887154	0.680481	-0.527661
C	1.966907	-0.115559	0.648675
C	0.757516	-0.707241	0.830495
H	0.182254	0.986361	-1.905594
H	2.674107	1.276165	-0.959430
H	2.826005	-0.242493	1.286182
H	0.420061	-1.382091	1.597281

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	N2	1.367244
N2	F3	1.366637
N2	C4	1.488668
C4	N7	1.403470
C4	F6	1.331075
C4	F5	1.330291
N7	C11	1.379832
N7	C8	1.379856
C8	H12	1.075796
C8	C9	1.358682
C9	C10	1.422606
C9	H13	1.077292
C10	H14	1.077301
C10	C11	1.358592
C11	H15	1.075760

Total SCF energy

	Value	Units
Total Energy	-700.27985477	Eh
Nuclear Repulsion	693.43625709	Eh
Electronic Energy	-1393.71611186	Eh
One Electron Energy	-2342.94377684	Eh
Two Electron Energy	949.22766498	Eh
Potential Energy	-1396.28485764	Eh
Kinetic Energy	696.00500286	Eh
Virial Ratio	2.00614198

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.68942	-12.27694	0.41248
y	1.02251	-1.08753	-0.06502
z	-0.16624	0.09391	-0.07233
μ [Debye]			1.07718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-700.27985477	Eh
Dispersion correction	-0.00801462	Eh
Final Single Point Energy	-700.23987879	Eh
Nuclear Repulsion	693.43625709	Eh

Report data

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