S_25_P_1_25_F_1_P_1_25_F_1_hess_orca

Title:	S_25_P_1_25_F_1_P_1_25_F_1_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487474
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16FN2S
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
S_25_P_1_25_F_1_P_1_25_F_1_hess_orca
N	1.487166	0.065246	-0.414156
C	2.908315	-0.010435	-0.189005
C	3.459332	-1.246680	0.112066
C	4.826230	-1.342247	0.319485
C	5.624344	-0.212023	0.217865
C	5.061355	1.019323	-0.087044
C	3.694607	1.128543	-0.287774
S	0.565819	0.428248	0.845803
F	0.624765	2.052608	0.905549
N	-0.925239	0.127023	0.337742
C	-1.874970	-0.264502	1.347901
C	-1.663498	-1.436420	2.058106
C	-2.577523	-1.810842	3.030921
C	-3.700015	-1.031872	3.265272
C	-3.909374	0.128729	2.532563
C	-2.991580	0.525873	1.574451
C	-1.329976	0.354493	-1.019254
C	-1.625688	-0.751984	-1.804788
C	-2.042466	-0.558994	-3.111599
C	-2.147167	0.726143	-3.626786
C	-1.845522	1.823995	-2.834424
C	-1.439067	1.646442	-1.520179
H	1.139931	0.278964	-1.347342
H	2.828334	-2.123752	0.171167
H	5.267804	-2.300708	0.554288
H	6.691143	-0.291116	0.375815
H	5.686196	1.898062	-0.164768
H	3.251669	2.087317	-0.524658
H	-0.806370	-2.064947	1.848378
H	-2.418402	-2.720368	3.593162
H	-4.417438	-1.331818	4.016482
H	-4.786542	0.734198	2.713573
H	-3.148638	1.433955	1.007318
H	-1.542701	-1.748679	-1.391492
H	-2.283714	-1.413433	-3.728425
H	-2.471149	0.872370	-4.647992
H	-1.937972	2.824589	-3.233444
H	-1.231799	2.504399	-0.894780

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C2	1.440863
N1	H23	1.018373
N1	S8	1.602544
C2	C3	1.386566
C2	C7	1.387545
C3	H24	1.082084
C3	C4	1.385845
C4	C5	1.387342
C4	H25	1.081096
C5	H26	1.081325
C5	C6	1.387854
C6	H27	1.081041
C6	C7	1.385721
C7	H28	1.082384
S8	N10	1.603782
S8	F9	1.626527
N10	C17	1.434222
N10	C11	1.440730
C11	C16	1.386663
C11	C12	1.386544
C12	C13	1.386363
C12	H29	1.083375
C13	H30	1.081051
C13	C14	1.386255
C14	H31	1.081194
C14	C15	1.388412
C15	H32	1.081102
C15	C16	1.384936
C16	H33	1.082091
C17	C22	1.389949
C17	C18	1.388813
C18	H34	1.082174
C18	C19	1.385173
C19	H35	1.081083
C19	C20	1.388509
C20	H36	1.081299
C20	C21	1.387122
C21	C22	1.387073
C21	H37	1.081181
C22	H38	1.081746

Total SCF energy

	Value	Units
Total Energy	-1300.40890929	Eh
Nuclear Repulsion	1874.52888845	Eh
Electronic Energy	-3174.93779774	Eh
One Electron Energy	-5479.38142509	Eh
Two Electron Energy	2304.44362735	Eh
Potential Energy	-2593.35255475	Eh
Kinetic Energy	1292.94364546	Eh
Virial Ratio	2.00577385

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.61037	1.81788	0.20751
y	-4.91925	4.65722	-0.26203
z	-4.28082	3.84628	-0.43454
μ [Debye]			1.39346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1300.40890929	Eh
Dispersion correction	-0.02948548	Eh
Final Single Point Energy	-1300.37939105	Eh
Nuclear Repulsion	1874.52888845	Eh
Zero point vibrational energy	0.30928734	Eh


Total enthalpy	-1300.05072222	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02798392	Eh
Rotational entropy	0.01652198	Eh
Translational entropy	0.02047999	Eh
Final entropy	0.06498589	Eh
Final Gibbs free energy	-1300.11570812	Eh

Report data

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