S_21_P_1_21_F_1_P_1_21_F_1_opt_orca

Title:	S_21_P_1_21_F_1_P_1_21_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487427
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H16FN2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

26
S_21_P_1_21_F_1_P_1_21_F_1_opt_orca
N	1.360616	-0.234892	-0.346376
C	2.677466	0.322215	-0.727273
C	3.730167	0.228151	0.356792
S	0.312630	0.712002	0.410601
F	0.696652	0.519311	1.980704
N	-1.093764	-0.009831	0.272281
C	-1.272002	-1.466780	0.426813
C	-1.493144	-2.158351	-0.904717
C	-2.317715	0.821157	0.367563
C	-2.139243	2.263038	-0.058757
H	1.336591	-1.232768	-0.163289
H	2.518573	1.354411	-1.042788
H	2.973567	-0.227044	-1.620119
H	3.468601	0.814398	1.236600
H	3.898731	-0.802510	0.668311
H	4.675767	0.609929	-0.025472
H	-2.127168	-1.607374	1.089286
H	-0.424061	-1.892450	0.967940
H	-1.656675	-3.222553	-0.741353
H	-2.372173	-1.769919	-1.417282
H	-0.641553	-2.045603	-1.573784
H	-3.040332	0.334152	-0.286901
H	-2.700625	0.762149	1.388171
H	-3.118729	2.738120	-0.064031
H	-1.518768	2.843435	0.624541
H	-1.733510	2.347708	-1.066960

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	C2	1.479711
N1	H11	1.014818
N1	S4	1.602466
C2	H12	1.090974
C2	C3	1.514009
C2	H13	1.089282
C3	H15	1.089826
C3	H16	1.089054
C3	H14	1.089112
S4	F5	1.627829
S4	N6	1.586858
N6	C7	1.475923
N6	C9	1.482456
C7	H17	1.090846
C7	C8	1.516623
C7	H18	1.092253
C8	H21	1.088839
C8	H19	1.089016
C8	H20	1.089171
C9	H22	1.089804
C9	H23	1.091670
C9	C10	1.514141
C10	H26	1.090074
C10	H24	1.088634
C10	H25	1.090296

Total SCF energy

	Value	Units
Total Energy	-844.15534706	Eh
Nuclear Repulsion	732.73257553	Eh
Electronic Energy	-1576.88792259	Eh
One Electron Energy	-2596.44637374	Eh
Two Electron Energy	1019.55845115	Eh
Potential Energy	-1684.26983860	Eh
Kinetic Energy	840.11449154	Eh
Virial Ratio	2.00480989

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.49467	2.34652	-0.14815
y	-3.82361	3.40725	-0.41636
z	-7.21666	6.64929	-0.56737
μ [Debye]			1.82801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.15534706	Eh
Dispersion correction	-0.01449587	Eh
Final Single Point Energy	-844.12371882	Eh
Nuclear Repulsion	732.73257553	Eh

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