S_26_P_1_26_F_1_P_1_26_F_1_sp_orca

Title:	S_26_P_1_26_F_1_P_1_26_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487488
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20FN2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

48
S_26_P_1_26_F_1_P_1_26_F_1_sp_orca
F	0.414167	-0.400489	2.288965
S	0.227970	-1.010177	0.791614
N	-1.228187	-0.471298	0.367109
C	-1.536910	0.877340	-0.015516
C	-2.033548	1.075931	-1.294867
C	-2.354991	2.359496	-1.703399
C	-2.168339	3.430857	-0.841427
C	-1.682181	3.217511	0.439884
C	-1.376681	1.935271	0.866904
C	-2.304107	-1.385521	0.669533
C	-2.444501	-2.541597	-0.083581
C	-3.491353	-3.406792	0.195733
C	-4.392641	-3.102494	1.204522
C	-4.246082	-1.937033	1.944747
C	-3.194548	-1.074206	1.685693
N	1.352441	-0.211415	-0.037335
C	2.307228	-1.061871	-0.703403
C	3.642355	-1.004706	-0.331264
C	4.557674	-1.805699	-0.991817
C	4.138780	-2.665264	-1.999520
C	2.802122	-2.714615	-2.362040
C	1.879616	-1.900063	-1.721691
C	1.548398	1.213568	-0.045595
C	2.041324	1.861356	1.077691
C	2.245023	3.232453	1.027966
C	1.974635	3.936789	-0.134631
C	1.508721	3.270698	-1.260509
C	1.295110	1.904562	-1.220963
H	-2.174875	0.234344	-1.960670
H	-2.748944	2.522334	-2.697137
H	-2.413825	4.433059	-1.165087
H	-1.547270	4.049757	1.116405
H	-1.013495	1.773794	1.872532
H	-1.751300	-2.761416	-0.886058
H	-3.607895	-4.311361	-0.384831
H	-5.213683	-3.774411	1.413112
H	-4.950686	-1.700897	2.729923
H	-3.079397	-0.163823	2.259159
H	3.965842	-0.336733	0.455985
H	5.601542	-1.764253	-0.713321
H	4.858944	-3.291912	-2.507348
H	2.476672	-3.373549	-3.154884
H	0.841465	-1.902041	-2.031808
H	2.274541	1.313828	1.980128
H	2.628091	3.745969	1.899106
H	2.139701	5.004986	-0.169185
H	1.308341	3.816383	-2.172037
H	0.931697	1.378200	-2.093000

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	S2	1.627406
S2	N3	1.609655
S2	N16	1.609227
N3	C10	1.443907
N3	C4	1.435457
C4	C9	1.386923
C4	C5	1.386660
C5	C6	1.384833
C5	H29	1.082375
C6	C7	1.387678
C6	H30	1.081310
C7	C8	1.386948
C7	H31	1.081401
C8	H32	1.080979
C8	C9	1.385574
C9	H33	1.081326
C10	C11	1.386868
C10	C15	1.386500
C11	C12	1.386534
C11	H34	1.082967
C12	H35	1.081148
C12	C13	1.386569
C13	C14	1.388421
C13	H36	1.081246
C14	C15	1.384667
C14	H37	1.081077
C15	H38	1.082091
N16	C23	1.438417
N16	C17	1.441714
C17	C22	1.386481
C17	C18	1.387198
C18	H39	1.081939
C18	C19	1.384099
C19	H40	1.081174
C19	C20	1.389169
C20	C21	1.385825
C20	H41	1.081302
C21	C22	1.387285
C21	H42	1.081070
C22	H43	1.083482
C23	C24	1.387219
C23	C28	1.386765
C24	C25	1.387037
C24	H44	1.081004
C25	C26	1.385940
C25	H45	1.081353
C26	H46	1.081428
C26	C27	1.388652
C27	H47	1.081114
C27	C28	1.383301
C28	H48	1.081469

Total SCF energy

	Value	Units
Total Energy	-1530.38105637	Eh
Nuclear Repulsion	2794.84756340	Eh
Electronic Energy	-4325.22861976	Eh
One Electron Energy	-7622.73644325	Eh
Two Electron Energy	3297.50782349	Eh
Potential Energy	-3057.50778677	Eh
Kinetic Energy	1527.12673041	Eh
Virial Ratio	2.00213101
MP2 Energy	-1532.80399477	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.77295	1.71623	-0.05672
y	4.98606	-5.10265	-0.11659
z	-7.96674	7.57091	-0.39583
μ [Debye]			1.05872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1530.38105637	Eh
Dispersion correction	-0.05031835	Eh
Final Single Point Energy	-1532.85431312	Eh
Nuclear Repulsion	2794.8475634	Eh
MP2 Energy	-1532.80399477	Eh

Report data

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