S_41_P_1_41_F_1_P_1_41_F_1_sp_orca

Title:	S_41_P_1_41_F_1_P_1_41_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487692
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20FP2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

48
S_41_P_1_41_F_1_P_1_41_F_1_sp_orca
F	-0.373841	-1.482455	2.097077
S	-0.066128	-0.887672	0.631694
P	-1.346755	0.981217	0.737428
C	-1.550268	1.110438	-1.060169
C	-1.792812	0.042770	-1.930109
C	-1.964460	0.275839	-3.282677
C	-1.909890	1.572910	-3.779433
C	-1.669557	2.635736	-2.924222
C	-1.474875	2.405581	-1.570142
C	-2.834535	0.163372	1.350874
C	-2.929164	0.057259	2.742885
C	-4.056865	-0.494996	3.324218
C	-5.107447	-0.921076	2.524235
C	-5.033865	-0.790333	1.143748
C	-3.903399	-0.252602	0.554449
P	1.896763	0.029996	1.093670
C	2.933443	-1.403630	0.709446
C	2.823689	-2.510282	1.556188
C	3.637373	-3.613044	1.367587
C	4.593221	-3.605784	0.360881
C	4.734289	-2.493600	-0.455311
C	3.906330	-1.394456	-0.289189
C	1.869656	1.034120	-0.416961
C	1.718095	0.501615	-1.701872
C	1.689632	1.342401	-2.799262
C	1.823712	2.714347	-2.625609
C	1.973089	3.250343	-1.355660
C	1.985644	2.414223	-0.249521
H	-1.858189	-0.973198	-1.559241
H	-2.152099	-0.553822	-3.950758
H	-2.056720	1.751555	-4.836229
H	-1.626832	3.645648	-3.308668
H	-1.268313	3.240121	-0.911361
H	-2.127826	0.420359	3.375119
H	-4.122255	-0.579931	4.400042
H	-5.994183	-1.342294	2.978427
H	-5.863902	-1.102443	0.524869
H	-3.870138	-0.137568	-0.519713
H	2.110806	-2.517271	2.372269
H	3.536630	-4.472011	2.016492
H	5.237876	-4.462928	0.221985
H	5.492040	-2.479062	-1.226681
H	4.033413	-0.533093	-0.930960
H	1.642720	-0.569397	-1.849581
H	1.566377	0.929280	-3.790710
H	1.813096	3.368209	-3.487390
H	2.083293	4.318119	-1.224122
H	2.095040	2.834291	0.742629

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	1.611149
S2	P16	2.215508
S2	P3	2.268024
P3	C4	1.813690
P3	C10	1.805180
C4	C9	1.393970
C4	C5	1.398406
C5	H29	1.083517
C5	C6	1.383194
C6	C7	1.390014
C6	H30	1.081609
C7	C8	1.385188
C7	H31	1.081800
C8	C9	1.387229
C8	H32	1.081456
C9	H33	1.083105
C10	C11	1.399253
C10	C15	1.396351
C11	H34	1.083376
C11	C12	1.383706
C12	H35	1.081151
C12	C13	1.387530
C13	C14	1.388615
C13	H36	1.081673
C14	C15	1.383612
C14	H37	1.081381
C15	H38	1.080816
P16	C23	1.814113
P16	C17	1.810419
C17	C18	1.397747
C17	C22	1.394226
C18	H39	1.083623
C18	C19	1.383378
C19	C20	1.388220
C19	H40	1.081227
C20	C21	1.386731
C20	H41	1.081466
C21	H42	1.081392
C21	C22	1.386084
C22	H43	1.081650
C23	C28	1.395053
C23	C24	1.399117
C24	C25	1.382749
C24	H44	1.083774
C25	H45	1.081124
C25	C26	1.389377
C26	C27	1.386498
C26	H46	1.081811
C27	C28	1.386650
C27	H47	1.081477
C28	H48	1.082953

Total SCF energy

	Value	Units
Total Energy	-2103.35786693	Eh
Nuclear Repulsion	3092.04326353	Eh
Electronic Energy	-5195.40113046	Eh
One Electron Energy	-9013.14051791	Eh
Two Electron Energy	3817.73938745	Eh
Potential Energy	-4203.31442299	Eh
Kinetic Energy	2099.95655606	Eh
Virial Ratio	2.00161971
MP2 Energy	-2105.73230057	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39014	1.29097	-0.09917
y	1.23156	-1.13178	0.09979
z	-13.88289	12.95601	-0.92688
μ [Debye]			2.38293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2103.35786693	Eh
Dispersion correction	-0.0600097	Eh
Final Single Point Energy	-2105.79231027	Eh
Nuclear Repulsion	3092.04326353	Eh
MP2 Energy	-2105.73230057	Eh

Report data

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