C_40_P_1_40_F_P_1_40_F_hess_orca

Title:	C_40_P_1_40_F_P_1_40_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487189
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C19H16F2P2
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

39
C_40_P_1_40_F_P_1_40_F_hess_orca
F	1.190599	-2.386436	1.564009
C	0.573880	-1.159439	1.573552
F	-0.415552	-1.246440	2.504999
P	-0.052919	-0.887941	-0.180927
C	-0.679501	0.826123	-0.054579
C	-1.609968	1.253490	0.894918
C	-2.027568	2.573444	0.920648
C	-1.528787	3.482598	-0.004557
C	-0.612983	3.066250	-0.957125
C	-0.191318	1.743365	-0.980725
C	-1.603774	-1.867582	-0.155487
C	-2.768086	-1.351159	-0.722538
C	-3.910177	-2.130518	-0.830874
C	-3.909830	-3.438225	-0.373150
C	-2.753732	-3.964365	0.183489
C	-1.608074	-3.191835	0.284518
P	1.828014	0.062229	2.261969
C	2.803003	0.463360	0.769316
C	3.596210	-0.521519	0.181499
C	4.391550	-0.221885	-0.912265
C	4.426955	1.069902	-1.417520
C	3.660935	2.061315	-0.823551
C	2.849148	1.758833	0.259462
H	-2.018932	0.551655	1.609503
H	-2.747647	2.894910	1.661608
H	-1.860781	4.512496	0.015966
H	-0.227208	3.767583	-1.685430
H	0.528604	1.419641	-1.722218
H	-2.793260	-0.332210	-1.086207
H	-4.803185	-1.708431	-1.273181
H	-4.801709	-4.045513	-0.453067
H	-2.739520	-4.985397	0.541665
H	-0.718591	-3.635914	0.708743
H	0.971882	1.184861	2.227707
H	3.590955	-1.531081	0.572289
H	4.989876	-0.999481	-1.368269
H	5.053954	1.303502	-2.267783
H	3.688008	3.072752	-1.207735
H	2.239229	2.536964	0.701129

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C2	1.373301
C2	F3	1.361667
P4	C2	1.882760
P4	C5	1.829367
P4	C11	1.834529
C5	C6	1.396408
C5	C10	1.391906
C6	H24	1.081876
C6	C7	1.384677
C7	H25	1.082070
C7	C8	1.389729
C8	H26	1.082281
C8	C9	1.385434
C9	C10	1.388662
C9	H27	1.082182
C10	H28	1.083004
C11	C12	1.394225
C11	C16	1.395446
C12	H29	1.082195
C12	C13	1.386906
C13	C14	1.385500
C13	H30	1.082246
C14	H31	1.081958
C14	C15	1.386807
C15	C16	1.385475
C15	H32	1.082127
C16	H33	1.080904
P17	C18	1.827436
P17	C2	1.881288
P17	H34	1.412246
C18	C19	1.394522
C18	C23	1.392958
C19	H35	1.082571
C19	C20	1.385159
C20	C21	1.387534
C20	H36	1.081938
C21	H37	1.081963
C21	C22	1.386537
C22	C23	1.386871
C22	H38	1.082282
C23	H39	1.082848

Total SCF energy

	Value	Units
Total Energy	-1613.25494539	Eh
Nuclear Repulsion	2211.57660377	Eh
Electronic Energy	-3824.83154916	Eh
One Electron Energy	-6613.94540138	Eh
Two Electron Energy	2789.11385222	Eh
Potential Energy	-3218.55752827	Eh
Kinetic Energy	1605.30258288	Eh
Virial Ratio	2.00495381

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.74005	5.43338	-0.30667
y	10.67383	-9.65622	1.01762
z	-12.19020	11.51921	-0.67099
μ [Debye]			3.19480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1613.25494539	Eh
Dispersion correction	-0.0337827	Eh
Final Single Point Energy	-1613.22969944	Eh
Nuclear Repulsion	2211.57660377	Eh
Zero point vibrational energy	0.30558125	Eh


Total enthalpy	-1612.90308909	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03075773	Eh
Rotational entropy	0.01653933	Eh
Translational entropy	0.02062216	Eh
Final entropy	0.06791921	Eh
Final Gibbs free energy	-1612.97100831	Eh

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