C_17_P_1_17_F_1_P_1_17_F_1_sp_orca

Title:	C_17_P_1_17_F_1_P_1_17_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486876
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C9H20FN2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

32
C_17_P_1_17_F_1_P_1_17_F_1_sp_orca
N	-0.722983	-0.214680	0.208896
C	-2.216238	-0.403713	0.203001
C	-2.465138	-1.475505	1.261476
C	-2.674506	-0.908311	-1.161425
C	-2.918674	0.890356	0.600314
C	0.001623	0.583550	-0.518451
F	-0.628768	1.371271	-1.345762
N	1.302594	0.711646	-0.535432
C	2.341133	-0.043663	0.225502
C	2.294997	-1.523267	-0.149588
C	2.168410	0.175268	1.727068
C	3.671193	0.553577	-0.226328
H	-0.219364	-0.803216	0.854973
H	-1.970821	-2.416679	1.012141
H	-3.531563	-1.682523	1.326057
H	-2.139702	-1.154129	2.252714
H	-2.567155	-0.165516	-1.949835
H	-3.732541	-1.162449	-1.107290
H	-2.136491	-1.810124	-1.454543
H	-2.817476	1.678309	-0.143416
H	-2.558403	1.265692	1.558356
H	-3.985111	0.694228	0.707732
H	1.643787	1.414584	-1.177892
H	2.416698	-1.664307	-1.223057
H	1.376427	-2.027704	0.153170
H	3.110835	-2.045555	0.348419
H	2.153674	1.235576	1.977682
H	3.007799	-0.277423	2.253355
H	1.268779	-0.281430	2.143531
H	3.823486	0.429553	-1.299863
H	4.492263	0.046234	0.276381
H	3.745308	1.614053	0.020734

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	C6	1.300484
N1	C2	1.505184
N1	H13	1.008673
C2	C5	1.525086
C2	C4	1.525217
C2	C3	1.526780
C3	H14	1.091937
C3	H16	1.091670
C3	H15	1.088251
C4	H19	1.090250
C4	H18	1.089475
C4	H17	1.088512
C5	H21	1.090191
C5	H22	1.089630
C5	H20	1.088230
C6	N8	1.307372
C6	F7	1.304738
N8	H23	1.011578
N8	C9	1.492674
C9	C10	1.527105
C9	C12	1.526403
C9	C11	1.527241
C10	H24	1.089513
C10	H25	1.090821
C10	H26	1.089214
C11	H27	1.089623
C11	H28	1.089257
C11	H29	1.091490
C12	H31	1.088241
C12	H32	1.091395
C12	H30	1.091354

Total SCF energy

	Value	Units
Total Energy	-562.58145663	Eh
Nuclear Repulsion	809.70378280	Eh
Electronic Energy	-1372.28523943	Eh
One Electron Energy	-2356.15888361	Eh
Two Electron Energy	983.87364418	Eh
Potential Energy	-1123.67479677	Eh
Kinetic Energy	561.09334014	Eh
Virial Ratio	2.00265217
MP2 Energy	-563.74172017	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.88079	-1.27280	0.60800
y	-7.94073	7.77226	-0.16847
z	7.37063	-7.13956	0.23107
μ [Debye]			1.70781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-562.58145663	Eh
Dispersion correction	-0.01848368	Eh
Final Single Point Energy	-563.76020385	Eh
Nuclear Repulsion	809.7037828	Eh
MP2 Energy	-563.74172017	Eh

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