S_26_P_1_26_F_1_P_1_26_F_1_opt_orca

Title:	S_26_P_1_26_F_1_P_1_26_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487487
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20FN2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

48
S_26_P_1_26_F_1_P_1_26_F_1_opt_orca
F	0.455690	-0.536217	2.463886
S	0.269494	-1.145905	0.966535
N	-1.186663	-0.607027	0.542030
C	-1.495386	0.741612	0.159405
C	-1.992025	0.940203	-1.119946
C	-2.313467	2.223768	-1.528478
C	-2.126815	3.295129	-0.666506
C	-1.640657	3.081783	0.614805
C	-1.335157	1.799543	1.041826
C	-2.262583	-1.521249	0.844454
C	-2.402977	-2.677325	0.091341
C	-3.449829	-3.542520	0.370654
C	-4.351118	-3.238222	1.379443
C	-4.204558	-2.072761	2.119668
C	-3.153024	-1.209934	1.860614
N	1.393964	-0.347143	0.137586
C	2.348752	-1.197599	-0.528482
C	3.683879	-1.140435	-0.156343
C	4.599197	-1.941427	-0.816895
C	4.180304	-2.800992	-1.824599
C	2.843646	-2.850343	-2.187119
C	1.921139	-2.035791	-1.546770
C	1.589921	1.077840	0.129326
C	2.082848	1.725628	1.252612
C	2.286546	3.096725	1.202887
C	2.016159	3.801060	0.040290
C	1.550245	3.134969	-1.085588
C	1.336633	1.768834	-1.046042
H	-2.133351	0.098616	-1.785749
H	-2.707421	2.386606	-2.522216
H	-2.372301	4.297331	-0.990166
H	-1.505746	3.914028	1.291327
H	-0.971972	1.638066	2.047453
H	-1.709777	-2.897144	-0.711137
H	-3.566371	-4.447089	-0.209910
H	-5.172159	-3.910139	1.588033
H	-4.909163	-1.836626	2.904844
H	-3.037873	-0.299551	2.434080
H	4.007366	-0.472461	0.630906
H	5.643066	-1.899981	-0.538400
H	4.900468	-3.427640	-2.332427
H	2.518196	-3.509277	-2.979963
H	0.882989	-2.037769	-1.856887
H	2.316065	1.178100	2.155049
H	2.669615	3.610241	2.074027
H	2.181224	4.869258	0.005736
H	1.349864	3.680655	-1.997116
H	0.973221	1.242472	-1.918079

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	1.627405
S2	N3	1.609654
S2	N16	1.609227
N3	C10	1.443907
N3	C4	1.435458
C4	C9	1.386924
C4	C5	1.386661
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	1.081325
C10	C11	1.386867
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	1.081245
C14	C15	1.384667
C14	H37	1.081078
C15	H38	1.082091
N16	C23	1.438417
N16	C17	1.441715
C17	C22	1.386481
C17	C18	1.387198
C18	H39	1.081940
C18	C19	1.384097
C19	H40	1.081175
C19	C20	1.389169
C20	C21	1.385825
C20	H41	1.081302
C21	C22	1.387285
C21	H42	1.081070
C22	H43	1.083481
C23	C24	1.387219
C23	C28	1.386765
C24	C25	1.387037
C24	H44	1.081004
C25	C26	1.385940
C25	H45	1.081354
C26	H46	1.081428
C26	C27	1.388652
C27	H47	1.081115
C27	C28	1.383300
C28	H48	1.081468

Total SCF energy

	Value	Units
Total Energy	-1530.94751633	Eh
Nuclear Repulsion	2795.25332688	Eh
Electronic Energy	-4326.20084321	Eh
One Electron Energy	-7623.04943960	Eh
Two Electron Energy	3296.84859639	Eh
Potential Energy	-3052.60287705	Eh
Kinetic Energy	1521.65536072	Eh
Virial Ratio	2.00610661

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.77295	1.72703	-0.04592
y	4.98606	-5.05479	-0.06873
z	-7.96674	7.61622	-0.35053
μ [Debye]			0.91540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1530.94751633	Eh
Dispersion correction	-0.04317537	Eh
Final Single Point Energy	-1530.91826984	Eh
Nuclear Repulsion	2795.25332688	Eh

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