S_41_P_1_41_F_1_P_1_41_F_1_opt_orca

Title:	S_41_P_1_41_F_1_P_1_41_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487691
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20FP2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

48
S_41_P_1_41_F_1_P_1_41_F_1_opt_orca
F	-0.337210	-1.513017	2.572038
S	-0.029497	-0.918234	1.106655
P	-1.310124	0.950654	1.212389
C	-1.513637	1.079876	-0.585208
C	-1.756181	0.012207	-1.455147
C	-1.927829	0.245276	-2.807716
C	-1.873259	1.542348	-3.304472
C	-1.632926	2.605174	-2.449261
C	-1.438244	2.375018	-1.095181
C	-2.797904	0.132810	1.825835
C	-2.892532	0.026697	3.217846
C	-4.020233	-0.525559	3.799179
C	-5.070816	-0.951639	2.999196
C	-4.997234	-0.820895	1.618709
C	-3.866768	-0.283164	1.029410
P	1.933394	-0.000567	1.568631
C	2.970074	-1.434193	1.184407
C	2.860320	-2.540845	2.031150
C	3.674004	-3.643607	1.842548
C	4.629852	-3.636347	0.835843
C	4.770920	-2.524163	0.019650
C	3.942961	-1.425019	0.185772
C	1.906287	1.003557	0.058000
C	1.754726	0.471053	-1.226911
C	1.726263	1.311839	-2.324301
C	1.860343	2.683784	-2.150648
C	2.009720	3.219780	-0.880699
C	2.022275	2.383661	0.225440
H	-1.821558	-1.003761	-1.084279
H	-2.115468	-0.584385	-3.475797
H	-2.020089	1.720993	-4.361268
H	-1.590201	3.615086	-2.833707
H	-1.231682	3.209558	-0.436400
H	-2.091195	0.389797	3.850080
H	-4.085624	-0.610493	4.875003
H	-5.957552	-1.372857	3.453388
H	-5.827271	-1.133005	0.999830
H	-3.833506	-0.168131	-0.044752
H	2.147437	-2.547834	2.847230
H	3.573261	-4.502573	2.491454
H	5.274507	-4.493490	0.696946
H	5.528671	-2.509625	-0.751720
H	4.070044	-0.563656	-0.455999
H	1.679351	-0.599959	-1.374620
H	1.603008	0.898718	-3.315748
H	1.849727	3.337647	-3.012428
H	2.119924	4.287557	-0.749161
H	2.131671	2.803729	1.217591

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	2.268023
P3	C4	1.813690
P3	C10	1.805180
C4	C9	1.393969
C4	C5	1.398406
C5	H29	1.083517
C5	C6	1.383195
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	1.083375
C11	C12	1.383707
C12	H35	1.081151
C12	C13	1.387531
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	1.397748
C17	C22	1.394226
C18	H39	1.083622
C18	C19	1.383379
C19	C20	1.388219
C19	H40	1.081226
C20	C21	1.386732
C20	H41	1.081465
C21	H42	1.081392
C21	C22	1.386084
C22	H43	1.081650
C23	C28	1.395054
C23	C24	1.399117
C24	C25	1.382749
C24	H44	1.083774
C25	H45	1.081123
C25	C26	1.389376
C26	C27	1.386498
C26	H46	1.081811
C27	C28	1.386649
C27	H47	1.081478
C28	H48	1.082953

Total SCF energy

	Value	Units
Total Energy	-2103.61664009	Eh
Nuclear Repulsion	3093.68545451	Eh
Electronic Energy	-5197.30209461	Eh
One Electron Energy	-9015.45356271	Eh
Two Electron Energy	3818.15146810	Eh
Potential Energy	-4197.55029492	Eh
Kinetic Energy	2093.93365483	Eh
Virial Ratio	2.00462430

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39014	1.24879	-0.14135
y	1.23156	-1.19356	0.03801
z	-13.88289	12.90771	-0.97518
μ [Debye]			2.50648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2103.61664009	Eh
Dispersion correction	-0.04543194	Eh
Final Single Point Energy	-2103.59884078	Eh
Nuclear Repulsion	3093.68545451	Eh

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