S_22_P_1_22_F_1_P_1_22_F_1_opt_orca

Title:	S_22_P_1_22_F_1_P_1_22_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487439
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20FN2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

32
S_22_P_1_22_F_1_P_1_22_F_1_opt_orca
C	2.765990	2.347634	0.010279
C	2.806107	0.833705	0.087344
N	1.480312	0.171210	0.096131
C	1.469519	-1.258022	0.436779
C	2.001171	-2.176774	-0.649078
S	0.302475	0.939754	-0.665632
F	0.467912	0.502812	-2.227180
N	-1.089541	0.238931	-0.278852
C	-2.118924	1.194135	0.202001
C	-3.111535	1.625056	-0.858072
C	-1.554529	-1.031939	-0.877576
C	-2.400989	-1.834693	0.089093
H	2.145917	2.783107	0.793272
H	3.779921	2.715957	0.157180
H	2.437534	2.728441	-0.957215
H	3.404123	0.427377	-0.730047
H	3.275971	0.529861	1.022568
H	2.084356	-1.339892	1.333853
H	0.460293	-1.527621	0.745301
H	1.409906	-2.137050	-1.563399
H	3.032332	-1.943889	-0.910063
H	1.984985	-3.204369	-0.288807
H	-2.618924	0.714085	1.042545
H	-1.606785	2.060696	0.623580
H	-2.620319	2.101881	-1.706368
H	-3.711194	0.795347	-1.229811
H	-3.801945	2.348764	-0.427291
H	-0.692617	-1.619966	-1.184616
H	-2.113260	-0.808562	-1.788023
H	-2.656677	-2.785656	-0.375992
H	-1.871913	-2.048486	1.017711
H	-3.339872	-1.341734	0.336985

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.516420
C1	H15	1.090386
C1	H13	1.089590
C1	H14	1.088714
C2	H16	1.091262
C2	H17	1.089834
C2	N3	1.482130
N3	C4	1.469307
N3	S6	1.599451
C4	H19	1.089223
C4	H18	1.090628
C4	C5	1.518501
C5	H22	1.089040
C5	H21	1.088872
C5	H20	1.089567
S6	N8	1.605758
S6	F7	1.629945
N8	C11	1.479796
N8	C9	1.484339
C9	H23	1.089478
C9	H24	1.091303
C9	C10	1.514835
C10	H25	1.090074
C10	H26	1.089127
C10	H27	1.089032
C11	H28	1.087631
C11	H29	1.091326
C11	C12	1.515044
C12	H31	1.089936
C12	H32	1.089018
C12	H30	1.089041

Total SCF energy

	Value	Units
Total Energy	-922.61572064	Eh
Nuclear Repulsion	976.30680360	Eh
Electronic Energy	-1898.92252424	Eh
One Electron Energy	-3185.41009165	Eh
Two Electron Energy	1286.48756742	Eh
Potential Energy	-1840.48294163	Eh
Kinetic Energy	917.86722099	Eh
Virial Ratio	2.00517341

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.33985	3.44374	0.10389
y	-5.61838	5.51856	-0.09982
z	6.37098	-5.65793	0.71305
μ [Debye]			1.84906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-922.61572064	Eh
Dispersion correction	-0.01994415	Eh
Final Single Point Energy	-922.57889594	Eh
Nuclear Repulsion	976.3068036	Eh

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