S_41_P_1_41_F_P_1_41_F_opt_orca

Title:	S_41_P_1_41_F_P_1_41_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487694
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20F2P2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

49
S_41_P_1_41_F_P_1_41_F_opt_orca
F	0.272697	-0.755028	-1.045274
S	0.020918	0.834462	-0.474258
F	-0.239385	2.429449	0.296831
P	-1.606921	0.241901	0.893326
C	-2.860462	1.440738	0.336509
C	-3.044631	1.842144	-0.985687
C	-4.040839	2.746839	-1.308495
C	-4.870670	3.255211	-0.317093
C	-4.694492	2.862267	0.999177
C	-3.685706	1.966251	1.325409
C	-2.184858	-1.326072	0.169490
C	-1.451515	-2.471029	0.487936
C	-1.871092	-3.716980	0.058295
C	-3.040623	-3.841565	-0.679136
C	-3.785614	-2.713523	-0.984031
C	-3.360683	-1.461459	-0.564236
P	1.660528	0.821206	1.010094
C	2.952448	1.637045	-0.002384
C	2.670840	2.789513	-0.738242
C	3.688137	3.473842	-1.383195
C	5.002119	3.040742	-1.285159
C	5.294127	1.914790	-0.532252
C	4.278419	1.216597	0.103824
C	2.174003	-0.923893	1.001141
C	1.916917	-1.618692	2.181950
C	2.242324	-2.963948	2.298076
C	2.828179	-3.622017	1.229517
C	3.088924	-2.937567	0.047500
C	2.760576	-1.599758	-0.070161
H	-2.408989	1.449378	-1.769519
H	-4.169538	3.059433	-2.336329
H	-5.648775	3.962453	-0.572405
H	-5.331788	3.261294	1.777059
H	-3.536551	1.680554	2.359628
H	-0.542285	-2.391000	1.071421
H	-1.285022	-4.592906	0.302562
H	-3.373680	-4.817258	-1.008099
H	-4.702382	-2.804435	-1.551655
H	-3.958885	-0.593609	-0.806106
H	1.659608	3.165498	-0.802199
H	3.450114	4.358165	-1.959553
H	5.793637	3.582196	-1.786116
H	6.316241	1.572319	-0.438079
H	4.531461	0.340975	0.687541
H	1.458942	-1.101144	3.016914
H	2.041505	-3.490675	3.221505
H	3.086746	-4.669513	1.314972
H	3.541524	-3.455123	-0.787900
H	2.964750	-1.078370	-0.995214

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	1.707610
S2	P17	2.211741
S2	P4	2.207096
S2	F3	1.790620
P4	C5	1.821708
P4	C11	1.821123
C5	C10	1.391084
C5	C6	1.394004
C6	C7	1.383874
C6	H30	1.082912
C7	C8	1.389223
C7	H31	1.081999
C8	C9	1.384923
C8	H32	1.082046
C9	C10	1.388136
C9	H33	1.081882
C10	H34	1.083272
C11	C12	1.396469
C11	C16	1.392569
C12	C13	1.383123
C12	H35	1.083309
C13	H36	1.081846
C13	C14	1.388211
C14	H37	1.082183
C14	C15	1.385803
C15	H38	1.082093
C15	C16	1.387249
C16	H39	1.081439
P17	C18	1.832965
P17	C24	1.819095
C18	C19	1.396056
C18	C23	1.395083
C19	C20	1.385339
C19	H40	1.080761
C20	C21	1.386988
C20	H41	1.082068
C21	H42	1.081957
C21	C22	1.385607
C22	C23	1.386986
C22	H43	1.082068
C23	H44	1.082345
C24	C29	1.395904
C24	C25	1.393969
C25	H45	1.083864
C25	C26	1.388916
C26	C27	1.384955
C26	H46	1.081892
C27	H47	1.082316
C27	C28	1.390548
C28	H48	1.081945
C28	C29	1.382530
C29	H49	1.081321

Total SCF energy

	Value	Units
Total Energy	-2203.50250439	Eh
Nuclear Repulsion	3292.00480131	Eh
Electronic Energy	-5495.50730570	Eh
One Electron Energy	-9579.94107409	Eh
Two Electron Energy	4084.43376839	Eh
Potential Energy	-4396.76827421	Eh
Kinetic Energy	2193.26576981	Eh
Virial Ratio	2.00466735

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28579	0.21089	-0.07491
y	-7.56001	6.72060	-0.83941
z	-3.53661	3.30877	-0.22785
μ [Debye]			2.21900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2203.50250439	Eh
Dispersion correction	-0.04424973	Eh
Final Single Point Energy	-2203.476681	Eh
Nuclear Repulsion	3292.00480131	Eh

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