S_40_P_1_40_F_1_P_1_40_F_1_sp_orca

Title:	S_40_P_1_40_F_1_P_1_40_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487680
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16FP2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

38
S_40_P_1_40_F_1_P_1_40_F_1_sp_orca
F	0.542354	0.846469	1.139182
S	0.606005	0.799697	-0.472815
P	-1.393082	0.308439	-1.250758
C	-2.307973	1.623791	-0.407163
C	-1.973751	2.947176	-0.703983
C	-2.719265	3.984097	-0.174045
C	-3.822495	3.709891	0.624565
C	-4.178507	2.397661	0.890453
C	-3.425336	1.350983	0.379025
C	-1.709298	-1.239455	-0.379851
C	-1.770223	-1.370271	1.012033
C	-1.958742	-2.619577	1.574830
C	-2.088869	-3.741119	0.762097
C	-2.030850	-3.617562	-0.616951
C	-1.835750	-2.369546	-1.190176
P	1.668711	-1.050454	-0.938333
C	3.220825	-0.670427	-0.111282
C	4.283138	-0.247229	-0.912422
C	5.510541	0.033237	-0.336282
C	5.683067	-0.119782	1.031856
C	4.632040	-0.552740	1.830772
C	3.399536	-0.824909	1.265112
H	-1.136250	3.177436	-1.352981
H	-2.449262	5.007295	-0.395809
H	-4.410888	4.522294	1.028638
H	-5.048156	2.182271	1.495891
H	-3.727286	0.332852	0.582968
H	-1.683777	-0.503153	1.652847
H	-2.008286	-2.722661	2.650305
H	-2.240390	-4.714150	1.209626
H	-2.138621	-4.488852	-1.247999
H	-1.787169	-2.274763	-2.268350
H	1.005433	-1.777830	0.075176
H	4.156864	-0.144962	-1.983479
H	6.334232	0.360353	-0.955371
H	6.644847	0.092101	1.478992
H	4.775270	-0.677280	2.895203
H	2.585711	-1.166067	1.891651

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	1.613931
S2	P3	2.200654
S2	P16	2.183829
P3	C10	1.804009
P3	C4	1.810754
C4	C9	1.393203
C4	C5	1.396837
C5	C6	1.382690
C5	H23	1.084263
C6	H24	1.081210
C6	C7	1.389274
C7	C8	1.385420
C7	H25	1.081425
C8	C9	1.387213
C8	H26	1.081313
C9	H27	1.081368
C10	C15	1.396325
C10	C11	1.399345
C11	C12	1.383129
C11	H28	1.081670
C12	C13	1.391159
C12	H29	1.081539
C13	H30	1.081679
C13	C14	1.385787
C14	C15	1.387154
C14	H31	1.081195
C15	H32	1.083422
P16	C17	1.799303
P16	H33	1.412874
C17	C22	1.396518
C17	C18	1.396220
C18	H34	1.083313
C18	C19	1.384600
C19	C20	1.387437
C19	H35	1.081084
C20	H36	1.081594
C20	C21	1.389380
C21	C22	1.383153
C21	H37	1.081221
C22	H38	1.082244

Total SCF energy

	Value	Units
Total Energy	-1872.99041741	Eh
Nuclear Repulsion	2148.06232728	Eh
Electronic Energy	-4021.05274469	Eh
One Electron Energy	-6822.53587647	Eh
Two Electron Energy	2801.48313178	Eh
Potential Energy	-3743.12427823	Eh
Kinetic Energy	1870.13386082	Eh
Virial Ratio	2.00152746
MP2 Energy	-1874.86369921	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.82419	2.13223	0.30804
y	-2.76658	2.37563	-0.39094
z	7.25357	-7.11179	0.14179
μ [Debye]			1.31544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1872.99041741	Eh
Dispersion correction	-0.04437336	Eh
Final Single Point Energy	-1874.90807257	Eh
Nuclear Repulsion	2148.06232728	Eh
MP2 Energy	-1874.86369921	Eh

Report data

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