C_22_P_1_22_F_1_P_1_22_F_1_sp_orca

Title:	C_22_P_1_22_F_1_P_1_22_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486948
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_22_P_1_22_F_1_P_1_22_F_1_sp_orca
C	-2.004051	2.051213	-1.173817
C	-1.285638	1.640597	0.098947
N	-1.149813	0.187455	0.270183
C	-2.380937	-0.502323	0.721539
C	-2.559899	-0.475175	2.228418
C	-0.019606	-0.473678	0.217117
F	-0.068754	-1.666659	0.765942
N	1.151217	-0.162537	-0.282822
C	1.390020	0.887857	-1.283359
C	2.165740	2.082687	-0.759333
C	2.319785	-1.027105	0.001568
C	2.456009	-2.187258	-0.967857
H	-1.483352	1.733218	-2.076377
H	-3.017331	1.655628	-1.221925
H	-2.083507	3.136854	-1.201905
H	-1.844056	1.994061	0.967548
H	-0.307899	2.106771	0.174457
H	-3.205812	0.013712	0.233114
H	-2.393953	-1.519492	0.336269
H	-1.783914	-1.033834	2.747917
H	-2.573243	0.541337	2.620698
H	-3.516912	-0.928818	2.482026
H	1.952387	0.410193	-2.087512
H	0.444813	1.185844	-1.728002
H	1.646126	2.612261	0.038250
H	3.147593	1.801757	-0.381541
H	2.327140	2.786694	-1.574331
H	2.277575	-1.372804	1.032305
H	3.191306	-0.377337	-0.060264
H	3.380614	-2.721756	-0.754746
H	1.637641	-2.898541	-0.879632
H	2.510958	-1.851812	-2.003365

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.518108
C1	H15	1.088907
C1	H13	1.089432
C1	H14	1.088824
C2	H17	1.085815
C2	H16	1.091437
C2	N3	1.469487
N3	C6	1.310451
N3	C4	1.481615
C4	H18	1.088701
C4	H19	1.087766
C4	C5	1.517712
C5	H21	1.089660
C5	H20	1.088178
C5	H22	1.089028
C6	N8	1.310563
C6	F7	1.314088
N8	C9	1.470180
N8	C11	1.481184
C9	C10	1.517881
C9	H23	1.091367
C9	H24	1.086241
C10	H26	1.088891
C10	H25	1.089305
C10	H27	1.088989
C11	H29	1.088839
C11	H28	1.087984
C11	C12	1.517991
C12	H30	1.089036
C12	H32	1.089872
C12	H31	1.087857

Total SCF energy

	Value	Units
Total Energy	-562.55794294	Eh
Nuclear Repulsion	816.80102168	Eh
Electronic Energy	-1379.35896462	Eh
One Electron Energy	-2370.26640688	Eh
Two Electron Energy	990.90744226	Eh
Potential Energy	-1123.64830422	Eh
Kinetic Energy	561.09036129	Eh
Virial Ratio	2.00261559
MP2 Energy	-563.71792471	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.35095	-0.33071	0.02024
y	8.36841	-7.80995	0.55847
z	-3.84037	3.58475	-0.25562
μ [Debye]			1.56199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-562.55794294	Eh
Dispersion correction	-0.01795152	Eh
Final Single Point Energy	-563.73587623	Eh
Nuclear Repulsion	816.80102168	Eh
MP2 Energy	-563.71792471	Eh

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