S_21_P_1_21_F_1_P_1_21_F_1_sp_orca

Title:	S_21_P_1_21_F_1_P_1_21_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487428
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H16FN2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

26
S_21_P_1_21_F_1_P_1_21_F_1_sp_orca
N	1.260479	-0.404548	-0.592893
C	2.577329	0.152558	-0.973790
C	3.630030	0.058494	0.110275
S	0.212494	0.542345	0.164085
F	0.596515	0.349655	1.734188
N	-1.193900	-0.179487	0.025765
C	-1.372139	-1.636436	0.180296
C	-1.593281	-2.328008	-1.151233
C	-2.417852	0.651501	0.121046
C	-2.239379	2.093382	-0.305274
H	1.236454	-1.402424	-0.409805
H	2.418437	1.184754	-1.289305
H	2.873431	-0.396700	-1.866636
H	3.368464	0.644741	0.990083
H	3.798594	-0.972166	0.421794
H	4.575631	0.440273	-0.271989
H	-2.227305	-1.777031	0.842770
H	-0.524198	-2.062107	0.721424
H	-1.756812	-3.392209	-0.987870
H	-2.472310	-1.939575	-1.663799
H	-0.741689	-2.215260	-1.820301
H	-3.140469	0.164495	-0.533418
H	-2.800762	0.592493	1.141654
H	-3.218866	2.568464	-0.310547
H	-1.618905	2.673778	0.378025
H	-1.833647	2.178052	-1.313477

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	1.602465
C2	H12	1.090974
C2	C3	1.514009
C2	H13	1.089282
C3	H15	1.089825
C3	H16	1.089056
C3	H14	1.089112
S4	F5	1.627828
S4	N6	1.586858
N6	C7	1.475923
N6	C9	1.482457
C7	H17	1.090847
C7	C8	1.516623
C7	H18	1.092254
C8	H21	1.088840
C8	H19	1.089015
C8	H20	1.089172
C9	H22	1.089804
C9	H23	1.091670
C9	C10	1.514141
C10	H26	1.090074
C10	H24	1.088635
C10	H25	1.090296

Total SCF energy

	Value	Units
Total Energy	-844.03769973	Eh
Nuclear Repulsion	732.74284170	Eh
Electronic Energy	-1576.78054143	Eh
One Electron Energy	-2597.02419630	Eh
Two Electron Energy	1020.24365487	Eh
Potential Energy	-1686.52798736	Eh
Kinetic Energy	842.49028763	Eh
Virial Ratio	2.00183671
MP2 Energy	-845.0404718	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.49467	2.34347	-0.15120
y	-3.82361	3.42835	-0.39527
z	-7.21666	6.56587	-0.65079
μ [Debye]			1.97317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-844.03769973	Eh
Dispersion correction	-0.01575693	Eh
Final Single Point Energy	-845.05622873	Eh
Nuclear Repulsion	732.7428417	Eh
MP2 Energy	-845.0404718	Eh

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