S_39_P_1_39_F_1_P_1_39_F_1_hess_orca

Title:	S_39_P_1_39_F_1_P_1_39_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487654
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20FP2S
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
S_39_P_1_39_F_1_P_1_39_F_1_hess_orca
C	2.813956	0.257230	-2.406347
C	3.037546	-0.082796	-0.938309
P	1.645310	0.456888	0.144685
C	2.028054	-0.286317	1.791586
C	3.146679	0.516683	2.456970
S	0.111464	-0.852365	-0.579407
F	0.377572	-2.336780	0.004802
P	-1.521018	-0.284810	0.805943
C	-2.773586	-1.458684	0.129053
C	-3.160890	-1.362566	-1.337968
C	-1.923687	1.314179	-0.033410
C	-3.241412	1.835237	0.546038
H	2.603249	1.316417	-2.548953
H	3.708558	0.020545	-2.979587
H	1.995210	-0.313888	-2.843614
H	3.901866	0.470331	-0.558651
H	3.259502	-1.141065	-0.789864
H	1.122441	-0.247334	2.399148
H	2.316458	-1.332014	1.681237
H	2.882349	1.566186	2.581906
H	4.083648	0.462452	1.904008
H	3.338860	0.107942	3.447596
H	-2.429382	-2.462562	0.388998
H	-3.647615	-1.296016	0.769875
H	-3.909894	-2.118681	-1.568859
H	-2.317989	-1.537893	-2.006678
H	-3.595167	-0.395955	-1.588701
H	-1.995459	1.216606	-1.117727
H	-1.117935	2.016783	0.185009
H	-3.451030	2.821752	0.136456
H	-3.201732	1.936210	1.630759
H	-4.085826	1.194484	0.294209

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H13	1.089317
C1	C2	1.523399
C1	H15	1.089827
C1	H14	1.088548
C2	H17	1.091437
C2	P3	1.844575
C2	H16	1.094138
P3	C4	1.846924
P3	S6	2.142694
C4	H19	1.090338
C4	H18	1.091231
C4	C5	1.529335
C5	H22	1.088734
C5	H21	1.089320
C5	H20	1.089466
S6	F7	1.617282
S6	P8	2.215019
P8	C11	1.850249
P8	C9	1.845288
C9	H23	1.092620
C9	H24	1.095920
C9	C10	1.520327
C10	H26	1.090135
C10	H27	1.088945
C10	H25	1.089049
C11	H29	1.091144
C11	H28	1.091061
C11	C12	1.530902
C12	H31	1.090133
C12	H32	1.089503
C12	H30	1.088535

Total SCF energy

	Value	Units
Total Energy	-1495.28608046	Eh
Nuclear Repulsion	1160.79326191	Eh
Electronic Energy	-2656.07934237	Eh
One Electron Energy	-4349.08254719	Eh
Two Electron Energy	1693.00320482	Eh
Potential Energy	-2985.58037913	Eh
Kinetic Energy	1490.29429867	Eh
Virial Ratio	2.00334953

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89109	1.92194	0.03086
y	8.04259	-7.68657	0.35602
z	-2.28352	2.21479	-0.06873
μ [Debye]			0.92498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1495.28608046	Eh
Dispersion correction	-0.02090034	Eh
Final Single Point Energy	-1495.26775342	Eh
Nuclear Repulsion	1160.79326191	Eh
Zero point vibrational energy	0.28028472	Eh


Total enthalpy	-1494.96809575	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02845348	Eh
Rotational entropy	0.01536687	Eh
Translational entropy	0.02004627	Eh
Final entropy	0.06386661	Eh
Final Gibbs free energy	-1495.03196237	Eh

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