C_32_P_1_32_F_1_P_1_32_F_1_sp_orca

Title:	C_32_P_1_32_F_1_P_1_32_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487080
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C11H12FN2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

26
C_32_P_1_32_F_1_P_1_32_F_1_sp_orca
F	0.026041	-2.155928	0.501563
C	0.011626	-0.882345	0.207042
N	-1.175713	-0.327036	0.080000
C	-2.320525	-0.897529	0.711125
C	-3.486057	-0.269956	0.707075
C	-3.723034	1.046297	0.049933
C	-2.541721	1.453890	-0.760888
C	-1.378004	0.823232	-0.734589
N	1.185995	-0.302369	0.072546
C	1.358586	1.092665	0.299195
C	2.502879	1.699273	0.025738
C	3.688944	1.004846	-0.548544
C	3.494473	-0.472712	-0.537087
C	2.348082	-1.066637	-0.245312
H	-2.176018	-1.849560	1.194522
H	-4.310795	-0.752988	1.212817
H	-4.609025	0.992907	-0.589376
H	-3.961078	1.809907	0.799248
H	-2.639055	2.288015	-1.442376
H	-0.553972	1.093306	-1.377058
H	0.529524	1.596428	0.772322
H	2.580883	2.749351	0.272378
H	4.584400	1.270638	0.020485
H	3.887628	1.355350	-1.567907
H	4.335254	-1.108481	-0.778209
H	2.231794	-2.137881	-0.244142

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	C2	1.307274
C2	N3	1.316921
C2	N9	1.316664
N3	C8	1.423936
N3	C4	1.426315
C4	H15	1.077459
C4	C5	1.323756
C5	H16	1.081336
C5	C6	1.490139
C6	H17	1.093868
C6	H18	1.096010
C6	C7	1.489652
C7	C8	1.323880
C7	H19	1.081510
C8	H20	1.079229
N9	C10	1.423825
N9	C14	1.426739
C10	C11	1.323691
C10	H21	1.079338
C11	H22	1.081471
C11	C12	1.489557
C12	C13	1.490345
C12	H23	1.093746
C12	H24	1.096097
C13	C14	1.323666
C13	H25	1.081321
C14	H26	1.077538

Total SCF energy

	Value	Units
Total Energy	-633.73250616	Eh
Nuclear Repulsion	875.10388422	Eh
Electronic Energy	-1508.83639038	Eh
One Electron Energy	-2581.84751483	Eh
Two Electron Energy	1073.01112445	Eh
Potential Energy	-1265.85873172	Eh
Kinetic Energy	632.12622555	Eh
Virial Ratio	2.00254108
MP2 Energy	-634.98158696	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.11832	0.11277	-0.00555
y	8.84920	-8.27726	0.57194
z	-2.08436	1.94938	-0.13498
μ [Debye]			1.49375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-633.73250616	Eh
Dispersion correction	-0.01903144	Eh
Final Single Point Energy	-635.0006184	Eh
Nuclear Repulsion	875.10388422	Eh
MP2 Energy	-634.98158696	Eh

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