C_18_P_1_18_F_1_P_1_18_F_1_sp_orca

Title:	C_18_P_1_18_F_1_P_1_18_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486888
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C13H28FN2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

44
C_18_P_1_18_F_1_P_1_18_F_1_sp_orca
N	1.362193	0.201014	0.395959
C	2.816049	0.069705	0.054524
C	3.315170	-1.312154	0.466571
C	3.046975	0.340179	-1.429011
C	3.509176	1.145595	0.886930
C	0.327041	-0.345429	-0.169845
F	0.606085	-1.338432	-0.981270
N	-0.937224	-0.015585	-0.003675
C	-1.931665	-1.164510	0.198963
C	-2.659561	-1.507006	-1.097481
C	-2.910530	-0.805350	1.320663
C	-1.202309	-2.421151	0.709358
C	-1.301010	1.464413	0.002201
C	-2.609102	1.677469	-0.766883
C	-0.260466	2.280834	-0.783938
C	-1.399638	2.024389	1.420609
H	1.149819	0.830762	1.156477
H	4.392330	-1.366115	0.310949
H	3.126004	-1.504034	1.522800
H	2.865493	-2.113079	-0.117043
H	2.646471	1.309812	-1.725295
H	4.119684	0.359719	-1.617381
H	2.627790	-0.426284	-2.077658
H	4.583231	1.104515	0.716947
H	3.350345	1.000072	1.957582
H	3.175545	2.148580	0.613805
H	-1.959670	-1.743627	-1.897798
H	-3.315441	-0.713623	-1.442691
H	-3.281217	-2.387883	-0.936180
H	-3.589646	-1.647344	1.452164
H	-3.536155	0.060732	1.131342
H	-2.394452	-0.660082	2.269487
H	-1.954967	-3.107230	1.093773
H	-0.660833	-2.971232	-0.055043
H	-0.530575	-2.206092	1.543784
H	-2.506115	1.380742	-1.809842
H	-3.472756	1.174531	-0.348511
H	-2.837080	2.742564	-0.752794
H	0.670155	2.473887	-0.254356
H	-0.029734	1.833416	-1.752043
H	-0.691536	3.259658	-0.986628
H	-2.221144	1.605581	1.994026
H	-1.556901	3.101718	1.371636
H	-0.485375	1.868917	1.999149

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	1.499172
N1	C6	1.300105
N1	H17	1.009987
C2	C3	1.525922
C2	C4	1.525568
C2	C5	1.526717
C3	H18	1.089681
C3	H19	1.090056
C3	H20	1.088253
C4	H22	1.089298
C4	H23	1.088083
C4	H21	1.090127
C5	H24	1.088198
C5	H25	1.092108
C5	H26	1.091735
C6	F7	1.312376
C6	N8	1.317109
N8	C13	1.524063
N8	C9	1.532972
C9	C12	1.540003
C9	C11	1.531464
C9	C10	1.525747
C10	H27	1.089194
C10	H28	1.085728
C10	H29	1.090146
C11	H32	1.089819
C11	H30	1.089699
C11	H31	1.085056
C12	H35	1.092586
C12	H33	1.088565
C12	H34	1.086321
C13	C16	1.528130
C13	C14	1.532315
C13	C15	1.538600
C14	H36	1.089228
C14	H38	1.089312
C14	H37	1.083457
C15	H39	1.088017
C15	H40	1.091168
C15	H41	1.088578
C16	H43	1.089848
C16	H42	1.085854
C16	H44	1.093049

Total SCF energy

	Value	Units
Total Energy	-719.28283781	Eh
Nuclear Repulsion	1340.49572870	Eh
Electronic Energy	-2059.77856650	Eh
One Electron Energy	-3621.61370303	Eh
Two Electron Energy	1561.83513652	Eh
Potential Energy	-1436.67348663	Eh
Kinetic Energy	717.39064882	Eh
Virial Ratio	2.00263760
MP2 Energy	-720.82326517	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.73265	3.04862	0.31597
y	6.31518	-5.78175	0.53342
z	4.06413	-3.59864	0.46549
μ [Debye]			1.97061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.28283781	Eh
Dispersion correction	-0.02965367	Eh
Final Single Point Energy	-720.85291884	Eh
Nuclear Repulsion	1340.4957287	Eh
MP2 Energy	-720.82326517	Eh

Report data

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