S_18_P_1_18_F_1_P_1_18_F_1_sp_orca

Title:	S_18_P_1_18_F_1_P_1_18_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487380
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28FN2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

44
S_18_P_1_18_F_1_P_1_18_F_1_sp_orca
N	1.473342	0.738014	0.043960
C	2.954652	0.488825	0.033023
C	3.260248	-0.791888	0.799930
C	3.548388	1.690502	0.760101
C	3.474423	0.415478	-1.399123
S	0.450923	-0.449257	-0.274016
F	0.325233	-0.457412	-1.901842
N	-1.022204	-0.069807	0.238459
C	-1.844112	1.090438	-0.314015
C	-0.963973	2.156408	-0.981319
C	-2.564525	1.816421	0.829803
C	-2.827675	0.578216	-1.365932
C	-1.613335	-1.328995	0.926834
C	-0.653420	-1.757384	2.044606
C	-1.792538	-2.456142	-0.089876
C	-2.949643	-1.044839	1.604545
H	1.192575	1.689758	-0.154972
H	2.913263	-1.691011	0.288002
H	2.834194	-0.769570	1.803255
H	4.339648	-0.895264	0.901951
H	4.632046	1.591807	0.803500
H	3.177549	1.767740	1.781938
H	3.334076	2.626284	0.239510
H	3.078361	-0.446205	-1.937296
H	4.560030	0.324296	-1.396418
H	3.223218	1.313780	-1.964281
H	-0.347640	1.798294	-1.803201
H	-1.634448	2.891761	-1.423170
H	-0.367458	2.717062	-0.258108
H	-3.468996	1.320706	1.161384
H	-2.865997	2.803785	0.480992
H	-1.907474	1.959807	1.686945
H	-3.521160	-0.159377	-0.971668
H	-2.312258	0.143513	-2.221244
H	-3.428595	1.411724	-1.729531
H	-0.447251	-0.931193	2.725422
H	0.293197	-2.165357	1.688697
H	-1.119369	-2.551919	2.626583
H	-0.848388	-2.795754	-0.521098
H	-2.453505	-2.174172	-0.907185
H	-2.229954	-3.323437	0.404247
H	-3.267515	-1.976021	2.072065
H	-3.744946	-0.759431	0.922317
H	-2.864866	-0.306215	2.397348

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	H17	1.012038
N1	C2	1.502163
N1	S6	1.598769
C2	C5	1.525314
C2	C4	1.524858
C2	C3	1.523733
C3	H19	1.090267
C3	H20	1.089128
C3	H18	1.091280
C4	H21	1.089008
C4	H23	1.092077
C4	H22	1.089788
C5	H26	1.090621
C5	H25	1.089433
C5	H24	1.090410
S6	F7	1.632692
S6	N8	1.605215
N8	C9	1.525427
N8	C13	1.552047
C9	C11	1.534394
C9	C10	1.535002
C9	C12	1.528495
C10	H28	1.088813
C10	H29	1.092336
C10	H27	1.087935
C11	H32	1.089481
C11	H31	1.089698
C11	H30	1.083396
C12	H34	1.089119
C12	H35	1.089975
C12	H33	1.086466
C13	C14	1.534395
C13	C16	1.525043
C13	C15	1.528487
C14	H36	1.090233
C14	H37	1.090503
C14	H38	1.089537
C15	H41	1.089812
C15	H39	1.092112
C15	H40	1.088292
C16	H43	1.086002
C16	H44	1.086871
C16	H42	1.089366

Total SCF energy

	Value	Units
Total Energy	-1079.13438835	Eh
Nuclear Repulsion	1529.92350990	Eh
Electronic Energy	-2609.05789825	Eh
One Electron Energy	-4497.33379311	Eh
Two Electron Energy	1888.27589486	Eh
Potential Energy	-2156.08981335	Eh
Kinetic Energy	1076.95542500	Eh
Virial Ratio	2.00202326
MP2 Energy	-1080.70550958	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.36224	3.50086	0.13862
y	3.64442	-3.25643	0.38799
z	8.05327	-7.58783	0.46544
μ [Debye]			1.57999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.13438835	Eh
Dispersion correction	-0.03295082	Eh
Final Single Point Energy	-1080.7384604	Eh
Nuclear Repulsion	1529.9235099	Eh
MP2 Energy	-1080.70550958	Eh

Report data

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