S_24_P_1_24_F_P_1_24_F_hess_orca

Title:	S_24_P_1_24_F_P_1_24_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487465
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H12F2N2S
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

29
S_24_P_1_24_F_P_1_24_F_hess_orca
N	-0.703029	-0.631767	0.557725
C	-2.017169	-0.174759	0.306524
C	-3.004640	-0.373592	1.266052
C	-4.272326	0.160202	1.091806
C	-4.571174	0.878620	-0.054713
C	-3.589056	1.072779	-1.016276
C	-2.315771	0.560799	-0.835860
S	0.000437	-2.006104	-0.150372
F	1.010099	-2.051205	1.220867
F	-0.957576	-1.767962	-1.553548
N	1.332690	-1.497902	-1.064116
C	2.278231	-0.582963	-0.523362
C	3.446063	-1.063857	0.054445
C	4.395552	-0.177083	0.532902
C	4.188491	1.192318	0.433391
C	3.024719	1.673433	-0.144895
C	2.066088	0.787410	-0.614637
H	-0.425227	-0.591283	1.527005
H	-2.778709	-0.949955	2.155165
H	-5.027635	0.003943	1.850534
H	-5.561545	1.289520	-0.197441
H	-3.812975	1.639902	-1.910039
H	-1.549855	0.742686	-1.575459
H	0.993091	-1.229288	-1.977426
H	3.604938	-2.131257	0.116181
H	5.304390	-0.555037	0.982002
H	4.935737	1.882138	0.802617
H	2.856976	2.739164	-0.226257
H	1.149283	1.160899	-1.052613

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	S8	1.698549
N1	C2	1.413832
N1	H18	1.009117
C2	C3	1.391160
C2	C7	1.391133
C3	C4	1.386480
C3	H19	1.083403
C4	C5	1.385619
C4	H20	1.081932
C5	H21	1.081686
C5	C6	1.388113
C6	C7	1.384171
C6	H22	1.081934
C7	H23	1.080147
S8	N11	1.693545
S8	F9	1.703452
S8	F10	1.715635
N11	C12	1.422525
N11	H24	1.010750
C12	C13	1.388867
C12	C17	1.389697
C13	C14	1.384492
C13	H25	1.080923
C14	C15	1.388537
C14	H26	1.081909
C15	C16	1.385731
C15	H27	1.081922
C16	C17	1.387324
C16	H28	1.081915
C17	H29	1.082519

Total SCF energy

	Value	Units
Total Energy	-1169.76088660	Eh
Nuclear Repulsion	1350.75475198	Eh
Electronic Energy	-2520.51563858	Eh
One Electron Energy	-4289.19889702	Eh
Two Electron Energy	1768.68325844	Eh
Potential Energy	-2333.30107841	Eh
Kinetic Energy	1163.54019181	Eh
Virial Ratio	2.00534635

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.52432	0.43180	-0.09252
y	11.59094	-10.76705	0.82388
z	1.20858	-0.99404	0.21455
μ [Debye]			2.17673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1169.7608866	Eh
Dispersion correction	-0.02086515	Eh
Final Single Point Energy	-1169.72289914	Eh
Nuclear Repulsion	1350.75475198	Eh
Zero point vibrational energy	0.22930591	Eh


Total enthalpy	-1169.47809469	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02057443	Eh
Rotational entropy	0.01575694	Eh
Translational entropy	0.0201931	Eh
Final entropy	0.05652447	Eh
Final Gibbs free energy	-1169.53461916	Eh

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