S_25_P_1_25_F_P_1_25_F_opt_orca

Title:	S_25_P_1_25_F_P_1_25_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487478
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16F2N2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

39
S_25_P_1_25_F_P_1_25_F_opt_orca
N	1.581645	-0.676153	-1.406002
C	2.584489	-0.572318	-0.408958
C	3.724997	0.190570	-0.634638
C	4.732784	0.221692	0.312386
C	4.622162	-0.523093	1.479284
C	3.495808	-1.300189	1.692686
C	2.473097	-1.320057	0.755100
S	0.465570	0.475421	-1.836635
F	-0.288787	-0.817796	-2.738152
F	1.335757	1.608896	-0.900867
N	-0.792468	0.461722	-0.700355
C	-1.893212	1.295633	-0.981364
C	-1.690275	2.612674	-1.392403
C	-2.777011	3.421287	-1.684741
C	-4.071675	2.948140	-1.537789
C	-4.270890	1.646935	-1.100975
C	-3.193538	0.818722	-0.833671
C	-0.862001	-0.549425	0.286901
C	-1.140289	-1.875444	-0.033685
C	-1.192222	-2.829327	0.972250
C	-0.987905	-2.464115	2.295311
C	-0.725682	-1.138894	2.614282
C	-0.652598	-0.185044	1.612156
H	1.272445	-1.600794	-1.661048
H	3.821214	0.752825	-1.552771
H	5.613616	0.824446	0.135296
H	5.415411	-0.499870	2.214638
H	3.402364	-1.888308	2.595873
H	1.588358	-1.918163	0.931330
H	-0.689125	3.015312	-1.460441
H	-2.604895	4.439712	-2.007399
H	-4.916211	3.588256	-1.753954
H	-5.275502	1.264106	-0.978246
H	-3.364253	-0.199669	-0.511992
H	-1.318422	-2.153015	-1.062620
H	-1.403045	-3.860176	0.719835
H	-1.036118	-3.211101	3.076543
H	-0.562405	-0.849697	3.643782
H	-0.421386	0.846302	1.841154

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	C2	1.417947
N1	H24	1.007777
N1	S8	1.660479
C2	C7	1.388003
C2	C3	1.390571
C3	H25	1.080905
C3	C4	1.383278
C4	C5	1.388738
C4	H26	1.081914
C5	H27	1.081910
C5	C6	1.384952
C6	C7	1.387588
C6	H28	1.081833
C7	H29	1.082382
S8	F10	1.708114
S8	F9	1.747626
S8	N11	1.695282
N11	C12	1.409259
N11	C18	1.414895
C12	C13	1.394537
C12	C17	1.392877
C13	H30	1.081225
C13	C14	1.385753
C14	H31	1.082091
C14	C15	1.386224
C15	H32	1.081534
C15	C16	1.386949
C16	C17	1.384946
C16	H33	1.082065
C17	H34	1.081546
C18	C19	1.392317
C18	C23	1.390296
C19	H35	1.080502
C19	C20	1.387262
C20	H36	1.082039
C20	C21	1.387666
C21	C22	1.388061
C21	H37	1.081959
C22	H38	1.081741
C22	C23	1.385434
C23	H39	1.081468

Total SCF energy

	Value	Units
Total Energy	-1400.29148714	Eh
Nuclear Repulsion	2147.88830021	Eh
Electronic Energy	-3548.17978734	Eh
One Electron Energy	-6189.19032569	Eh
Two Electron Energy	2641.01053835	Eh
Potential Energy	-2792.62652305	Eh
Kinetic Energy	1392.33503591	Eh
Virial Ratio	2.00571447

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36143	2.36851	0.00707
y	-3.32444	2.70899	-0.61545
z	11.79293	-10.82658	0.96635
μ [Debye]			2.91218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.29148714	Eh
Dispersion correction	-0.03270931	Eh
Final Single Point Energy	-1400.25653857	Eh
Nuclear Repulsion	2147.88830021	Eh

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