S_18_P_1_18_F_P_1_18_F_opt_orca

Title:	S_18_P_1_18_F_P_1_18_F_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487382
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28F2N2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

45
S_18_P_1_18_F_P_1_18_F_opt_orca
N	1.543698	0.715042	0.245896
C	2.957784	0.701712	-0.218998
C	3.550991	1.956566	0.430426
C	3.747852	-0.518095	0.257221
C	3.060234	0.857973	-1.733155
S	0.664373	-0.707599	0.493248
F	1.116733	-1.235352	-1.075674
F	0.340502	-0.010857	2.122267
N	-0.938964	-0.534939	0.036690
C	-1.435705	0.730786	-0.599445
C	-0.634110	1.045150	-1.871528
C	-2.880519	0.604612	-1.102752
C	-1.398657	1.922755	0.367293
C	-1.824483	-1.521080	0.755499
C	-2.721132	-2.251380	-0.260608
C	-1.008743	-2.651071	1.419250
C	-2.659415	-0.878174	1.867468
H	1.477855	1.190271	1.135254
H	4.577022	2.105026	0.095005
H	2.980752	2.846974	0.159480
H	3.569430	1.876866	1.519848
H	4.803949	-0.390945	0.015968
H	3.669105	-0.642377	1.339032
H	3.412320	-1.435817	-0.222186
H	4.108292	0.956222	-2.021497
H	2.542013	1.758164	-2.065489
H	2.644690	0.007929	-2.265226
H	-0.637914	0.191721	-2.547285
H	0.391614	1.324021	-1.671927
H	-1.106165	1.884458	-2.384999
H	-3.144749	1.563687	-1.548302
H	-2.981177	-0.146077	-1.883852
H	-3.618254	0.413717	-0.328350
H	-1.859683	2.790743	-0.107110
H	-1.946598	1.711433	1.283337
H	-0.387141	2.207874	0.636794
H	-3.561947	-1.666214	-0.615275
H	-2.135504	-2.570447	-1.122765
H	-3.143595	-3.142747	0.204695
H	-0.389366	-2.314561	2.246797
H	-0.393115	-3.200268	0.705383
H	-1.725505	-3.360556	1.832750
H	-3.354705	-0.126646	1.501479
H	-3.257064	-1.644520	2.364709
H	-2.015098	-0.414178	2.610733

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	1.488604
N1	S6	1.690652
C2	C4	1.529353
C2	C5	1.525642
C2	C3	1.532418
C3	H20	1.091518
C3	H21	1.092489
C3	H19	1.089627
C4	H23	1.091770
C4	H22	1.090739
C4	H24	1.088405
C5	H25	1.091430
C5	H26	1.090570
C5	H27	1.085519
S6	F8	1.801123
S6	F7	1.716004
S6	N9	1.675991
N9	C14	1.507748
N9	C10	1.501159
C10	C11	1.536091
C10	C12	1.535163
C10	C13	1.535169
C11	H29	1.081536
C11	H30	1.091296
C11	H28	1.088578
C12	H32	1.088018
C12	H33	1.086459
C12	H31	1.090026
C13	H34	1.091332
C13	H35	1.088133
C13	H36	1.084937
C14	C16	1.543657
C14	C17	1.531964
C14	C15	1.539413
C15	H38	1.089990
C15	H37	1.084056
C15	H39	1.090650
C16	H42	1.090000
C16	H40	1.087061
C16	H41	1.090973
C17	H45	1.087603
C17	H44	1.091659
C17	H43	1.087277

Total SCF energy

	Value	Units
Total Energy	-1179.41426289	Eh
Nuclear Repulsion	1739.04854105	Eh
Electronic Energy	-2918.46280394	Eh
One Electron Energy	-5077.03763841	Eh
Two Electron Energy	2158.57483447	Eh
Potential Energy	-2352.07317408	Eh
Kinetic Energy	1172.65891119	Eh
Virial Ratio	2.00576071

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.45394	6.42930	-0.02463
y	6.63430	-6.28907	0.34523
z	-4.77304	4.69106	-0.08199
μ [Debye]			0.90408

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1179.41426289	Eh
Dispersion correction	-0.0334914	Eh
Final Single Point Energy	-1179.3601858	Eh
Nuclear Repulsion	1739.04854105	Eh

Report data

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