S_41_P_1_41_F_P_1_41_F_sp_orca

Title:	S_41_P_1_41_F_P_1_41_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487695
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20F2P2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

49
S_41_P_1_41_F_P_1_41_F_sp_orca
F	0.266067	-0.929354	-1.147765
S	0.014289	0.660136	-0.576749
F	-0.246014	2.255122	0.194339
P	-1.613550	0.067575	0.790835
C	-2.867091	1.266412	0.234018
C	-3.051261	1.667818	-1.088178
C	-4.047469	2.572513	-1.410986
C	-4.877299	3.080885	-0.419584
C	-4.701121	2.687941	0.896686
C	-3.692335	1.791925	1.222917
C	-2.191488	-1.500398	0.066999
C	-1.458145	-2.645355	0.385445
C	-1.877721	-3.891306	-0.044196
C	-3.047253	-4.015891	-0.781627
C	-3.792243	-2.887849	-1.086522
C	-3.367313	-1.635785	-0.666727
P	1.653899	0.646880	0.907603
C	2.945818	1.462719	-0.104875
C	2.664210	2.615187	-0.840734
C	3.681508	3.299516	-1.485687
C	4.995490	2.866415	-1.387650
C	5.287498	1.740464	-0.634743
C	4.271790	1.042271	0.001333
C	2.167374	-1.098219	0.898650
C	1.910288	-1.793018	2.079459
C	2.235694	-3.138274	2.195585
C	2.821549	-3.796343	1.127026
C	3.082295	-3.111893	-0.054991
C	2.753946	-1.774085	-0.172652
H	-2.415618	1.275051	-1.872010
H	-4.176167	2.885107	-2.438821
H	-5.655404	3.788127	-0.674896
H	-5.338417	3.086968	1.674568
H	-3.543180	1.506228	2.257137
H	-0.548915	-2.565326	0.968930
H	-1.291652	-4.767232	0.200071
H	-3.380310	-4.991585	-1.110590
H	-4.709012	-2.978761	-1.654146
H	-3.965514	-0.767935	-0.908597
H	1.652978	2.991172	-0.904691
H	3.443485	4.183839	-2.062045
H	5.787008	3.407870	-1.888607
H	6.309611	1.397993	-0.540570
H	4.524831	0.166648	0.585050
H	1.452313	-1.275470	2.914423
H	2.034875	-3.665001	3.119013
H	3.080116	-4.843840	1.212481
H	3.534894	-3.629449	-0.890391
H	2.958121	-1.252696	-1.097705

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	1.707609
S2	P17	2.211741
S2	P4	2.207096
S2	F3	1.790619
P4	C5	1.821708
P4	C11	1.821123
C5	C10	1.391083
C5	C6	1.394004
C6	C7	1.383874
C6	H30	1.082913
C7	C8	1.389222
C7	H31	1.082000
C8	C9	1.384923
C8	H32	1.082046
C9	C10	1.388136
C9	H33	1.081882
C10	H34	1.083273
C11	C12	1.396469
C11	C16	1.392569
C12	C13	1.383123
C12	H35	1.083309
C13	H36	1.081845
C13	C14	1.388211
C14	H37	1.082184
C14	C15	1.385803
C15	H38	1.082094
C15	C16	1.387248
C16	H39	1.081438
P17	C18	1.832965
P17	C24	1.819095
C18	C19	1.396057
C18	C23	1.395084
C19	C20	1.385340
C19	H40	1.080761
C20	C21	1.386988
C20	H41	1.082068
C21	H42	1.081958
C21	C22	1.385606
C22	C23	1.386986
C22	H43	1.082067
C23	H44	1.082345
C24	C29	1.395905
C24	C25	1.393969
C25	H45	1.083864
C25	C26	1.388916
C26	C27	1.384955
C26	H46	1.081891
C27	H47	1.082317
C27	C28	1.390548
C28	H48	1.081944
C28	C29	1.382529
C29	H49	1.081322

Total SCF energy

	Value	Units
Total Energy	-2203.24879758	Eh
Nuclear Repulsion	3300.54863287	Eh
Electronic Energy	-5503.79743045	Eh
One Electron Energy	-9597.34506913	Eh
Two Electron Energy	4093.54763868	Eh
Potential Energy	-4402.99728933	Eh
Kinetic Energy	2199.74849175	Eh
Virial Ratio	2.00159123
MP2 Energy	-2205.77882411	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28579	0.29091	0.00512
y	-7.56001	6.74149	-0.81852
z	-3.53661	3.35939	-0.17722
μ [Debye]			2.12877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2203.24879758	Eh
Dispersion correction	-0.05888685	Eh
Final Single Point Energy	-2205.83771096	Eh
Nuclear Repulsion	3300.54863287	Eh
MP2 Energy	-2205.77882411	Eh

Report data

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