S_26_P_1_26_F_P_1_26_F_sp_orca

Title:	S_26_P_1_26_F_P_1_26_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487491
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20F2N2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

49
S_26_P_1_26_F_P_1_26_F_sp_orca
F	0.391615	1.704789	-1.153981
S	0.101833	0.034913	-1.225586
N	-1.304703	0.303078	-0.285040
C	-1.918926	-0.765136	0.424569
C	-3.177016	-1.222398	0.048591
C	-3.797014	-2.227592	0.771905
C	-3.164036	-2.795786	1.867199
C	-1.908873	-2.340523	2.241318
C	-1.291504	-1.323135	1.532859
C	-2.152313	1.366467	-0.703886
C	-2.674266	2.211485	0.267021
C	-3.561548	3.213241	-0.088944
C	-3.919358	3.392222	-1.417567
C	-3.393583	2.552515	-2.387305
C	-2.521955	1.534845	-2.032836
F	-0.200587	-1.636461	-1.175905
N	1.358139	-0.221496	-0.100600
C	1.906992	0.839961	0.667962
C	3.252866	1.164277	0.533361
C	3.816707	2.145835	1.331766
C	3.043249	2.825668	2.260076
C	1.699299	2.508619	2.387835
C	1.133194	1.515753	1.606273
C	2.171886	-1.374186	-0.289846
C	2.434471	-2.184339	0.806345
C	3.272724	-3.278795	0.674491
C	3.840921	-3.581053	-0.554610
C	3.575041	-2.773721	-1.649975
C	2.753878	-1.665254	-1.517445
H	-3.675787	-0.791104	-0.809226
H	-4.776774	-2.573962	0.470752
H	-3.647110	-3.584998	2.427488
H	-1.407773	-2.772367	3.097455
H	-0.318028	-0.966992	1.836676
H	-2.389118	2.073401	1.301572
H	-3.966705	3.864045	0.674537
H	-4.607002	4.179896	-1.694468
H	-3.671408	2.679624	-3.425126
H	-2.139141	0.865069	-2.793000
H	3.864633	0.643458	-0.191233
H	4.866145	2.384132	1.220159
H	3.483856	3.594573	2.880390
H	1.084424	3.030671	3.108926
H	0.086933	1.273575	1.722429
H	1.983510	-1.951518	1.761710
H	3.473736	-3.904790	1.533629
H	4.489361	-4.440624	-0.657940
H	4.016401	-2.999173	-2.611618
H	2.568461	-1.024703	-2.370859

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	1.696345
S2	N17	1.705768
S2	N3	1.713150
S2	F16	1.699240
N3	C10	1.422909
N3	C4	1.421934
C4	C9	1.390442
C4	C5	1.390409
C5	C6	1.384917
C5	H30	1.081960
C6	H31	1.081940
C6	C7	1.386786
C7	C8	1.386601
C7	H32	1.081730
C8	C9	1.384968
C8	H33	1.081925
C9	H34	1.080184
C10	C11	1.388939
C10	C15	1.389638
C11	H35	1.081976
C11	C12	1.384737
C12	C13	1.387552
C12	H36	1.081943
C13	C14	1.386340
C13	H37	1.081646
C14	C15	1.386014
C14	H38	1.081858
C15	H39	1.083049
N17	C24	1.423619
N17	C18	1.420781
C18	C19	1.390926
C18	C23	1.391361
C19	C20	1.385216
C19	H40	1.081919
C20	C21	1.386423
C20	H41	1.081925
C21	C22	1.386739
C21	H42	1.081730
C22	H43	1.081934
C22	C23	1.384593
C23	H44	1.080187
C24	C25	1.388140
C24	C29	1.389401
C25	C26	1.384878
C25	H45	1.081801
C26	H46	1.081847
C26	C27	1.387407
C27	H47	1.081672
C27	C28	1.386471
C28	C29	1.385847
C28	H48	1.081843
C29	H49	1.083051

Total SCF energy

	Value	Units
Total Energy	-1630.25716554	Eh
Nuclear Repulsion	3027.73987514	Eh
Electronic Energy	-4657.99704069	Eh
One Electron Energy	-8254.43152770	Eh
Two Electron Energy	3596.43448701	Eh
Potential Energy	-3257.13120074	Eh
Kinetic Energy	1626.87403519	Eh
Virial Ratio	2.00207953
MP2 Energy	-1632.83804356	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.81888	0.75360	-0.06528
y	-0.45957	0.39566	-0.06391
z	9.21135	-8.82170	0.38966
μ [Debye]			1.01729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1630.25716554	Eh
Dispersion correction	-0.05045216	Eh
Final Single Point Energy	-1632.88849572	Eh
Nuclear Repulsion	3027.73987514	Eh
MP2 Energy	-1632.83804356	Eh

Report data

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