S_28_P_1_28_F_1_P_1_28_F_1_sp_orca

Title:	S_28_P_1_28_F_1_P_1_28_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487512
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H4F3N2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
S_28_P_1_28_F_1_P_1_28_F_1_sp_orca
F	1.232411	0.786591	1.642381
N	1.398547	-0.294000	0.847387
F	2.711845	-0.291517	0.547832
S	0.631066	0.298036	-0.683219
F	1.012489	-1.023932	-1.454619
N	-0.885331	0.152341	-0.253545
C	-1.867892	1.101564	-0.663981
C	-3.048239	0.634755	-0.233716
C	-2.833666	-0.624310	0.436227
C	-1.522312	-0.917323	0.418239
H	-1.588476	2.002587	-1.185817
H	-3.995758	1.131535	-0.364417
H	-3.596952	-1.240386	0.883793
H	-0.967568	-1.758021	0.799187

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
F1	N2	1.351774
N2	F3	1.347030
N2	S4	1.811709
S4	N6	1.582816
S4	F5	1.577384
N6	C10	1.414645
N6	C7	1.426502
C7	C8	1.340245
C7	H11	1.078067
C8	H12	1.077806
C8	C9	1.442259
C9	H13	1.078179
C9	C10	1.343812
C10	H14	1.076864

Total SCF energy

	Value	Units
Total Energy	-960.04890013	Eh
Nuclear Repulsion	679.42511399	Eh
Electronic Energy	-1639.47401413	Eh
One Electron Energy	-2656.83418691	Eh
Two Electron Energy	1017.36017279	Eh
Potential Energy	-1918.48137339	Eh
Kinetic Energy	958.43247326	Eh
Virial Ratio	2.00168653
MP2 Energy	-961.08761475	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.12931	12.93928	-1.19003
y	0.60793	-0.17852	0.42941
z	-0.53398	-0.01973	-0.55372
μ [Debye]			3.51023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-960.04890013	Eh
Dispersion correction	-0.01031112	Eh
Final Single Point Energy	-961.09792587	Eh
Nuclear Repulsion	679.42511399	Eh
MP2 Energy	-961.08761475	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License