S_17_P_1_17_F_P_1_17_F_hess_orca

Title:	S_17_P_1_17_F_P_1_17_F_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487369
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20F2N2S
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

33
S_17_P_1_17_F_P_1_17_F_hess_orca
N	-1.239424	-0.215491	-0.597432
C	-2.647550	-0.032703	-0.174877
C	-2.980732	1.426749	0.144966
C	-3.465677	-0.493570	-1.381189
C	-2.980967	-0.916592	1.022522
S	-0.019024	0.216482	0.487341
F	0.088792	1.800764	-0.218268
F	-0.119597	-1.369085	1.194494
N	1.284567	-0.269347	-0.470550
C	2.653247	-0.026491	0.041649
C	3.564425	-0.633321	-1.025208
C	2.908027	-0.711471	1.386765
C	2.940289	1.467590	0.151045
H	-1.064482	0.340319	-1.430159
H	-2.425268	1.791329	1.009554
H	-2.753837	2.085055	-0.694568
H	-4.042690	1.529322	0.371952
H	-3.249810	-1.533755	-1.623758
H	-3.256609	0.113947	-2.264731
H	-4.531471	-0.404503	-1.170354
H	-2.709810	-1.954278	0.838865
H	-2.478563	-0.594146	1.933793
H	-4.054022	-0.867549	1.210398
H	1.152074	-1.267255	-0.611386
H	3.401714	-0.158486	-1.992479
H	3.393065	-1.706453	-1.138602
H	4.610037	-0.498797	-0.748642
H	2.707957	-1.782118	1.336944
H	3.948103	-0.578739	1.687170
H	2.285679	-0.296213	2.180294
H	3.995881	1.609698	0.384512
H	2.719526	1.981548	-0.782368
H	2.366149	1.947558	0.942207

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	S6	1.688997
N1	C2	1.481480
N1	H14	1.016348
C2	C3	1.530787
C2	C5	1.525186
C2	C4	1.528698
C3	H15	1.090400
C3	H17	1.090779
C3	H16	1.090718
C4	H18	1.089689
C4	H20	1.090092
C4	H19	1.092443
C5	H22	1.089402
C5	H23	1.090481
C5	H21	1.088140
S6	N9	1.689063
S6	F7	1.737659
S6	F8	1.739024
N9	C10	1.481422
N9	H24	1.016469
C10	C13	1.525332
C10	C11	1.528618
C10	C12	1.530832
C11	H27	1.089904
C11	H26	1.092627
C11	H25	1.089751
C12	H28	1.090319
C12	H29	1.090697
C12	H30	1.090617
C13	H31	1.090402
C13	H33	1.089010
C13	H32	1.088186

Total SCF energy

	Value	Units
Total Energy	-1022.52539693	Eh
Nuclear Repulsion	1120.22266150	Eh
Electronic Energy	-2142.74805843	Eh
One Electron Energy	-3631.93979392	Eh
Two Electron Energy	1489.19173549	Eh
Potential Energy	-2039.73102856	Eh
Kinetic Energy	1017.20563163	Eh
Virial Ratio	2.00522978

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.09386	-0.08421	0.00965
y	-1.35211	1.18022	-0.17188
z	-3.07762	2.69331	-0.38431
μ [Debye]			1.07038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1022.52539693	Eh
Dispersion correction	-0.02078079	Eh
Final Single Point Energy	-1022.47999244	Eh
Nuclear Repulsion	1120.2226615	Eh
Zero point vibrational energy	0.29477438	Eh


Total enthalpy	-1022.16824131	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02227626	Eh
Rotational entropy	0.01506999	Eh
Translational entropy	0.01995085	Eh
Final entropy	0.0572971	Eh
Final Gibbs free energy	-1022.22553841	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License