C_18_P_1_18_F_P_1_18_F_sp_orca

Title:	C_18_P_1_18_F_P_1_18_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486891
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C13H28F2N2
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

45
C_18_P_1_18_F_P_1_18_F_sp_orca
N	1.357629	-0.215923	0.473335
C	2.767519	0.188193	0.483409
C	2.990674	1.497438	1.252242
C	3.345374	0.313513	-0.924056
C	3.502606	-0.940650	1.210597
C	0.343226	0.322777	-0.318002
F	0.586325	0.062567	-1.653259
F	0.402302	1.700264	-0.327083
N	-0.938886	-0.151015	0.094778
C	-1.277243	-1.563626	-0.306511
C	-2.012564	-2.303244	0.832376
C	-0.041446	-2.459769	-0.556041
C	-2.103603	-1.616142	-1.599788
C	-1.996556	0.884178	0.352144
C	-2.349217	1.724996	-0.888514
C	-1.570443	1.786350	1.529825
C	-3.326091	0.292212	0.841437
H	1.006996	-0.412652	1.397216
H	2.557670	1.439949	2.253206
H	4.057245	1.697840	1.368257
H	2.546126	2.349811	0.742986
H	3.204873	-0.600049	-1.500967
H	4.417629	0.498127	-0.846695
H	2.915254	1.142261	-1.483684
H	4.569743	-0.727110	1.281010
H	3.376734	-1.887453	0.685131
H	3.131379	-1.069252	2.230736
H	-1.908014	-3.379217	0.691606
H	-1.570153	-2.055759	1.797713
H	-3.077772	-2.108618	0.885435
H	0.556767	-2.603072	0.340468
H	0.610928	-2.123423	-1.352990
H	-0.424754	-3.437130	-0.851094
H	-3.049355	-1.082553	-1.530615
H	-2.343424	-2.651792	-1.847624
H	-1.545298	-1.194390	-2.434290
H	-2.749114	1.099065	-1.686175
H	-1.509972	2.279799	-1.293239
H	-3.123352	2.452221	-0.633759
H	-0.735596	2.446065	1.325229
H	-1.315235	1.170187	2.394115
H	-2.409127	2.420024	1.821894
H	-4.006346	1.127491	1.008790
H	-3.229389	-0.227948	1.792109
H	-3.819638	-0.362429	0.128258

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H18	1.007572
N1	C2	1.466697
N1	C6	1.394785
C2	C3	1.534609
C2	C4	1.526623
C2	C5	1.530830
C3	H20	1.091418
C3	H21	1.087890
C3	H19	1.092120
C4	H24	1.088582
C4	H23	1.090779
C4	H22	1.089570
C5	H26	1.090135
C5	H25	1.090568
C5	H27	1.093175
C6	F7	1.381925
C6	F8	1.378783
C6	N9	1.427823
N9	C14	1.502174
N9	C10	1.506980
C10	C13	1.535641
C10	C11	1.544278
C10	C12	1.546781
C11	H29	1.090345
C11	H28	1.090167
C11	H30	1.084141
C12	H31	1.087255
C12	H33	1.090512
C12	H32	1.083443
C13	H36	1.089024
C13	H34	1.088094
C13	H35	1.091562
C14	C17	1.535414
C14	C15	1.539668
C14	C16	1.543509
C15	H38	1.084408
C15	H39	1.092264
C15	H37	1.089941
C16	H40	1.083537
C16	H41	1.091689
C16	H42	1.090980
C17	H43	1.090158
C17	H45	1.086631
C17	H44	1.087977

Total SCF energy

	Value	Units
Total Energy	-819.16484769	Eh
Nuclear Repulsion	1533.82587211	Eh
Electronic Energy	-2352.99071980	Eh
One Electron Energy	-4168.12310574	Eh
Two Electron Energy	1815.13238594	Eh
Potential Energy	-1636.30696174	Eh
Kinetic Energy	817.14211405	Eh
Virial Ratio	2.00247538
MP2 Energy	-820.8543287	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.53983	4.41882	-0.12101
y	-7.07660	6.72218	-0.35442
z	8.10765	-7.45631	0.65134
μ [Debye]			1.90975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.16484769	Eh
Dispersion correction	-0.03031001	Eh
Final Single Point Energy	-820.88463871	Eh
Nuclear Repulsion	1533.82587211	Eh
MP2 Energy	-820.8543287	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License