S_18_P_1_18_F_P_1_18_F_sp_orca

Title:	S_18_P_1_18_F_P_1_18_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487383
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28F2N2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

45
S_18_P_1_18_F_P_1_18_F_sp_orca
N	1.392078	0.870565	0.134086
C	2.806164	0.857235	-0.330809
C	3.399371	2.112089	0.318616
C	3.596232	-0.362571	0.145410
C	2.908614	1.013496	-1.844965
S	0.512752	-0.552075	0.381438
F	0.965112	-1.079828	-1.187484
F	0.188882	0.144667	2.010457
N	-1.090584	-0.379415	-0.075120
C	-1.587326	0.886310	-0.711256
C	-0.785731	1.200673	-1.983338
C	-3.032140	0.760135	-1.214562
C	-1.550277	2.078279	0.255483
C	-1.976104	-1.365557	0.643689
C	-2.872752	-2.095856	-0.372418
C	-1.160364	-2.495547	1.307440
C	-2.811035	-0.722650	1.755658
H	1.326234	1.345794	1.023444
H	4.425401	2.260549	-0.016805
H	2.829131	3.002498	0.047670
H	3.417809	2.032390	1.408038
H	4.652329	-0.235421	-0.095843
H	3.517484	-0.486854	1.227222
H	3.260700	-1.280293	-0.333996
H	3.956671	1.111746	-2.133307
H	2.390392	1.913688	-2.177299
H	2.493069	0.163452	-2.377037
H	-0.789535	0.347245	-2.659096
H	0.239994	1.479545	-1.783737
H	-1.257786	2.039982	-2.496809
H	-3.296370	1.719211	-1.660112
H	-3.132798	0.009447	-1.995662
H	-3.769874	0.569240	-0.440161
H	-2.011303	2.946267	-0.218920
H	-2.098219	1.866957	1.171527
H	-0.538762	2.363398	0.524984
H	-3.713568	-1.510691	-0.727085
H	-2.287125	-2.414923	-1.234575
H	-3.295215	-2.987224	0.092885
H	-0.540987	-2.159038	2.134986
H	-0.544736	-3.044744	0.593573
H	-1.877126	-3.205032	1.720939
H	-3.506326	0.028878	1.389669
H	-3.408685	-1.488997	2.252899
H	-2.166718	-0.258655	2.498923

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	H18	1.010513
N1	C2	1.488605
N1	S6	1.690651
C2	C4	1.529352
C2	C5	1.525641
C2	C3	1.532418
C3	H20	1.091519
C3	H21	1.092489
C3	H19	1.089626
C4	H23	1.091771
C4	H22	1.090739
C4	H24	1.088405
C5	H25	1.091429
C5	H26	1.090571
C5	H27	1.085520
S6	F8	1.801123
S6	F7	1.716004
S6	N9	1.675990
N9	C14	1.507749
N9	C10	1.501160
C10	C11	1.536090
C10	C12	1.535163
C10	C13	1.535170
C11	H29	1.081537
C11	H30	1.091296
C11	H28	1.088578
C12	H32	1.088017
C12	H33	1.086457
C12	H31	1.090027
C13	H34	1.091332
C13	H35	1.088133
C13	H36	1.084936
C14	C16	1.543656
C14	C17	1.531964
C14	C15	1.539411
C15	H38	1.089990
C15	H37	1.084056
C15	H39	1.090651
C16	H42	1.089999
C16	H40	1.087060
C16	H41	1.090973
C17	H45	1.087602
C17	H44	1.091660
C17	H43	1.087277

Total SCF energy

	Value	Units
Total Energy	-1179.00231801	Eh
Nuclear Repulsion	1738.53930598	Eh
Electronic Energy	-2917.54162399	Eh
One Electron Energy	-5075.89939811	Eh
Two Electron Energy	2158.35777412	Eh
Potential Energy	-2355.74602933	Eh
Kinetic Energy	1176.74371132	Eh
Virial Ratio	2.00191937
MP2 Energy	-1180.73398423	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.45394	6.37272	-0.08122
y	6.63430	-6.25661	0.37769
z	-4.77304	4.62040	-0.15264
μ [Debye]			1.05582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1179.00231801	Eh
Dispersion correction	-0.03453464	Eh
Final Single Point Energy	-1180.76851887	Eh
Nuclear Repulsion	1738.53930598	Eh
MP2 Energy	-1180.73398423	Eh

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