C_18_P_1_18_F_1_P_1_18_F_1_opt_orca

Title:	C_18_P_1_18_F_1_P_1_18_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/486887
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C13H28FN2
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

44
C_18_P_1_18_F_1_P_1_18_F_1_opt_orca
N	1.420049	0.071410	0.314495
C	2.873905	-0.059899	-0.026941
C	3.373025	-1.441757	0.385106
C	3.104830	0.210575	-1.510475
C	3.567032	1.015992	0.805465
C	0.384897	-0.475033	-0.251309
F	0.663940	-1.468035	-1.062735
N	-0.879369	-0.145188	-0.085139
C	-1.873809	-1.294113	0.117499
C	-2.601706	-1.636610	-1.178946
C	-2.852674	-0.934954	1.239198
C	-1.144454	-2.550754	0.627893
C	-1.243154	1.334809	-0.079263
C	-2.551247	1.547865	-0.848347
C	-0.202610	2.151230	-0.865403
C	-1.341783	1.894785	1.339144
H	1.207675	0.701159	1.075012
H	4.450186	-1.495719	0.229485
H	3.183860	-1.633638	1.441336
H	2.923349	-2.242683	-0.198507
H	2.704327	1.180208	-1.806759
H	4.177539	0.230116	-1.698845
H	2.685645	-0.555887	-2.159123
H	4.641087	0.974911	0.635483
H	3.408200	0.870468	1.876117
H	3.233401	2.018976	0.532340
H	-1.901814	-1.873231	-1.979262
H	-3.257585	-0.843227	-1.524156
H	-3.223362	-2.517486	-1.017644
H	-3.531791	-1.776947	1.370700
H	-3.478299	-0.068872	1.049878
H	-2.336596	-0.789686	2.188023
H	-1.897112	-3.236834	1.012309
H	-0.602977	-3.100836	-0.136508
H	-0.472719	-2.335696	1.462320
H	-2.448259	1.251138	-1.891306
H	-3.414901	1.044927	-0.429976
H	-2.779224	2.612960	-0.834258
H	0.728010	2.344283	-0.335820
H	0.028121	1.703812	-1.833507
H	-0.633681	3.130054	-1.068092
H	-2.163288	1.475977	1.912562
H	-1.499045	2.972115	1.290172
H	-0.427519	1.739314	1.917685

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	1.009986
C2	C3	1.525921
C2	C4	1.525567
C2	C5	1.526717
C3	H18	1.089681
C3	H19	1.090057
C3	H20	1.088253
C4	H22	1.089298
C4	H23	1.088083
C4	H21	1.090126
C5	H24	1.088198
C5	H25	1.092108
C5	H26	1.091734
C6	F7	1.312376
C6	N8	1.317110
N8	C13	1.524062
N8	C9	1.532972
C9	C12	1.540002
C9	C11	1.531464
C9	C10	1.525748
C10	H27	1.089194
C10	H28	1.085727
C10	H29	1.090145
C11	H32	1.089820
C11	H30	1.089699
C11	H31	1.085056
C12	H35	1.092587
C12	H33	1.088566
C12	H34	1.086322
C13	C16	1.528129
C13	C14	1.532315
C13	C15	1.538600
C14	H36	1.089228
C14	H38	1.089311
C14	H37	1.083457
C15	H39	1.088017
C15	H40	1.091167
C15	H41	1.088578
C16	H43	1.089848
C16	H42	1.085854
C16	H44	1.093051

Total SCF energy

	Value	Units
Total Energy	-719.88945087	Eh
Nuclear Repulsion	1340.41985118	Eh
Electronic Energy	-2060.30930205	Eh
One Electron Energy	-3621.33841646	Eh
Two Electron Energy	1561.02911441	Eh
Potential Energy	-1434.05090326	Eh
Kinetic Energy	714.16145239	Eh
Virial Ratio	2.00802059

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.73265	3.04997	0.31732
y	6.31518	-5.80120	0.51398
z	4.06413	-3.59726	0.46687
μ [Debye]			1.94050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-719.88945087	Eh
Dispersion correction	-0.03057873	Eh
Final Single Point Energy	-719.84646786	Eh
Nuclear Repulsion	1340.41985118	Eh

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