S_40_P_1_40_F_1_P_1_40_F_1_hess_orca

Title:	S_40_P_1_40_F_1_P_1_40_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487678
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16FP2S
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
S_40_P_1_40_F_1_P_1_40_F_1_hess_orca
F	0.615924	0.931123	0.881993
S	0.679575	0.884351	-0.730004
P	-1.319512	0.393093	-1.507947
C	-2.234403	1.708445	-0.664351
C	-1.900181	3.031830	-0.961172
C	-2.645695	4.068751	-0.431233
C	-3.748925	3.794545	0.367376
C	-4.104937	2.482315	0.633265
C	-3.351766	1.435637	0.121836
C	-1.635728	-1.154801	-0.637039
C	-1.696653	-1.285617	0.754844
C	-1.885172	-2.534924	1.317641
C	-2.015299	-3.656465	0.504909
C	-1.957280	-3.532908	-0.874140
C	-1.762180	-2.284892	-1.447365
P	1.742280	-0.965800	-1.195522
C	3.294395	-0.585773	-0.368471
C	4.356707	-0.162576	-1.169611
C	5.584110	0.117891	-0.593471
C	5.756637	-0.035128	0.774668
C	4.705610	-0.468086	1.573584
C	3.473106	-0.740256	1.007923
H	-1.062680	3.262090	-1.610169
H	-2.375692	5.091949	-0.652998
H	-4.337318	4.606948	0.771450
H	-4.974586	2.266925	1.238702
H	-3.653716	0.417506	0.325779
H	-1.610208	-0.418499	1.395658
H	-1.934716	-2.638008	2.393116
H	-2.166821	-4.629496	0.952437
H	-2.065051	-4.404198	-1.505187
H	-1.713600	-2.190110	-2.525539
H	1.079003	-1.693176	-0.182013
H	4.230433	-0.060308	-2.240668
H	6.407802	0.445007	-1.212559
H	6.718416	0.176755	1.221803
H	4.848840	-0.592626	2.638014
H	2.659281	-1.081413	1.634462

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	S2	1.613931
S2	P3	2.200654
S2	P16	2.183829
P3	C10	1.804009
P3	C4	1.810754
C4	C9	1.393203
C4	C5	1.396837
C5	C6	1.382690
C5	H23	1.084262
C6	H24	1.081210
C6	C7	1.389274
C7	C8	1.385420
C7	H25	1.081425
C8	C9	1.387213
C8	H26	1.081312
C9	H27	1.081368
C10	C15	1.396325
C10	C11	1.399344
C11	C12	1.383130
C11	H28	1.081670
C12	C13	1.391158
C12	H29	1.081539
C13	H30	1.081679
C13	C14	1.385788
C14	C15	1.387154
C14	H31	1.081194
C15	H32	1.083422
P16	C17	1.799304
P16	H33	1.412874
C17	C22	1.396518
C17	C18	1.396219
C18	H34	1.083313
C18	C19	1.384600
C19	C20	1.387438
C19	H35	1.081084
C20	H36	1.081593
C20	C21	1.389380
C21	C22	1.383154
C21	H37	1.081220
C22	H38	1.082243

Total SCF energy

	Value	Units
Total Energy	-1873.06284125	Eh
Nuclear Repulsion	2148.06232647	Eh
Electronic Energy	-4021.12516772	Eh
One Electron Energy	-6821.51432301	Eh
Two Electron Energy	2800.38915529	Eh
Potential Energy	-3738.39443426	Eh
Kinetic Energy	1865.33159302	Eh
Virial Ratio	2.00414470

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.82419	2.18059	0.35641
y	-2.76658	2.37640	-0.39018
z	7.25357	-6.95606	0.29751
μ [Debye]			1.54147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1873.06284125	Eh
Dispersion correction	-0.03201948	Eh
Final Single Point Energy	-1873.0446473	Eh
Nuclear Repulsion	2148.06232647	Eh
Zero point vibrational energy	0.29827705	Eh


Total enthalpy	-1872.72501144	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03167519	Eh
Rotational entropy	0.01673397	Eh
Translational entropy	0.02062648	Eh
Final entropy	0.06903564	Eh
Final Gibbs free energy	-1872.79404707	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License