C_19_P_1_19_F_1_P_1_19_F_1_sp_orca

Title:	C_19_P_1_19_F_1_P_1_19_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486900
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C3H8FN2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
C_19_P_1_19_F_1_P_1_19_F_1_sp_orca
N	1.356646	-0.333944	0.769753
C	0.758044	0.242848	-0.239432
F	1.526137	0.604470	-1.218966
N	-0.509224	0.497505	-0.355186
C	-1.530589	0.184660	0.655518
C	-2.000691	-1.257649	0.607169
H	2.360337	-0.448798	0.762752
H	0.854308	-0.685167	1.570038
H	-0.806140	0.916926	-1.227383
H	-2.356194	0.866991	0.466423
H	-1.138312	0.459011	1.636762
H	-2.766855	-1.408193	1.366005
H	-2.440738	-1.502273	-0.357938
H	-1.202126	-1.972850	0.805160

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.307466
N1	H8	1.008046
N1	H7	1.010265
C2	N4	1.297774
C2	F3	1.296235
N4	H9	1.012324
N4	C5	1.470572
C5	C6	1.517758
C5	H11	1.091783
C5	H10	1.087638
C6	H14	1.090146
C6	H13	1.088537
C6	H12	1.088808

Total SCF energy

	Value	Units
Total Energy	-327.45325551	Eh
Nuclear Repulsion	257.19843982	Eh
Electronic Energy	-584.65169533	Eh
One Electron Energy	-946.07781390	Eh
Two Electron Energy	361.42611858	Eh
Potential Energy	-654.07091230	Eh
Kinetic Energy	326.61765679	Eh
Virial Ratio	2.00255834
MP2 Energy	-328.05840674	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.44154	8.43531	-0.00623
y	-4.10012	3.97099	-0.12913
z	5.84296	-5.10433	0.73863
μ [Debye]			1.90599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-327.45325551	Eh
Dispersion correction	-0.00570268	Eh
Final Single Point Energy	-328.06410942	Eh
Nuclear Repulsion	257.19843982	Eh
MP2 Energy	-328.05840674	Eh

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