S_26_P_1_26_F_P_1_26_F_opt_orca

Title:	S_26_P_1_26_F_P_1_26_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487490
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20F2N2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

49
S_26_P_1_26_F_P_1_26_F_opt_orca
F	0.410273	1.714959	-1.487101
S	0.120491	0.045082	-1.558707
N	-1.286045	0.313248	-0.618161
C	-1.900268	-0.754967	0.091449
C	-3.158358	-1.212229	-0.284529
C	-3.778356	-2.217423	0.438785
C	-3.145378	-2.785617	1.534079
C	-1.890215	-2.330353	1.908198
C	-1.272846	-1.312966	1.199739
C	-2.133654	1.376636	-1.037006
C	-2.655608	2.221655	-0.066100
C	-3.542889	3.223410	-0.422064
C	-3.900700	3.402391	-1.750687
C	-3.374925	2.562684	-2.720425
C	-2.503296	1.545014	-2.365957
F	-0.181929	-1.626292	-1.509025
N	1.376797	-0.211326	-0.433721
C	1.925650	0.850130	0.334841
C	3.271524	1.174446	0.200240
C	3.835366	2.156004	0.998646
C	3.061907	2.835838	1.926956
C	1.717958	2.518788	2.054714
C	1.151852	1.525922	1.273153
C	2.190545	-1.364017	-0.622966
C	2.453129	-2.174170	0.473225
C	3.291382	-3.268626	0.341371
C	3.859579	-3.570883	-0.887730
C	3.593699	-2.763552	-1.983095
C	2.772536	-1.655085	-1.850565
H	-3.657129	-0.780934	-1.142346
H	-4.758115	-2.563792	0.137632
H	-3.628452	-3.574829	2.094367
H	-1.389115	-2.762198	2.764335
H	-0.299370	-0.956822	1.503555
H	-2.370460	2.083570	0.968452
H	-3.948046	3.874215	0.341416
H	-4.588344	4.190066	-2.027588
H	-3.652750	2.689793	-3.758246
H	-2.120483	0.875238	-3.126121
H	3.883291	0.653628	-0.524353
H	4.884803	2.394301	0.887039
H	3.502514	3.604742	2.547269
H	1.103082	3.040841	2.775806
H	0.105591	1.283744	1.389308
H	2.002168	-1.941349	1.428590
H	3.492394	-3.894621	1.200509
H	4.508019	-4.430454	-0.991060
H	4.035059	-2.989004	-2.944738
H	2.587119	-1.014534	-2.703980

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	S2	1.696346
S2	N17	1.705768
S2	N3	1.713150
S2	F16	1.699240
N3	C10	1.422908
N3	C4	1.421935
C4	C9	1.390442
C4	C5	1.390409
C5	C6	1.384917
C5	H30	1.081960
C6	H31	1.081939
C6	C7	1.386786
C7	C8	1.386602
C7	H32	1.081730
C8	C9	1.384967
C8	H33	1.081925
C9	H34	1.080184
C10	C11	1.388939
C10	C15	1.389639
C11	H35	1.081977
C11	C12	1.384735
C12	C13	1.387553
C12	H36	1.081943
C13	C14	1.386340
C13	H37	1.081647
C14	C15	1.386015
C14	H38	1.081858
C15	H39	1.083049
N17	C24	1.423621
N17	C18	1.420780
C18	C19	1.390926
C18	C23	1.391362
C19	C20	1.385217
C19	H40	1.081917
C20	C21	1.386424
C20	H41	1.081924
C21	C22	1.386738
C21	H42	1.081728
C22	H43	1.081936
C22	C23	1.384593
C23	H44	1.080187
C24	C25	1.388140
C24	C29	1.389400
C25	C26	1.384878
C25	H45	1.081801
C26	H46	1.081847
C26	C27	1.387406
C27	H47	1.081672
C27	C28	1.386470
C28	C29	1.385847
C28	H48	1.081843
C29	H49	1.083052

Total SCF energy

	Value	Units
Total Energy	-1630.82394184	Eh
Nuclear Repulsion	3027.87446542	Eh
Electronic Energy	-4658.69840726	Eh
One Electron Energy	-8254.79280579	Eh
Two Electron Energy	3596.09439853	Eh
Potential Energy	-3251.74610680	Eh
Kinetic Energy	1620.92216495	Eh
Virial Ratio	2.00610873

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81888	0.75198	-0.06689
y	-0.45957	0.38835	-0.07122
z	9.21135	-8.81233	0.39902
μ [Debye]			1.04419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1630.82394184	Eh
Dispersion correction	-0.04328622	Eh
Final Single Point Energy	-1630.785173	Eh
Nuclear Repulsion	3027.87446542	Eh

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