S_13_P_1_13_F_1_P_1_13_F_1_opt_orca

Title:	S_13_P_1_13_F_1_P_1_13_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487319
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	CH6FN2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

11
S_13_P_1_13_F_1_P_1_13_F_1_opt_orca
N	2.069018	-0.080893	-0.331257
S	0.846540	0.218765	0.658752
F	0.778862	1.825235	0.676731
N	-0.435624	-0.239174	-0.165399
C	-1.724065	-0.393425	0.528006
H	2.097765	0.297652	-1.272555
H	2.972596	-0.193855	0.112935
H	-0.470350	-0.070244	-1.166209
H	-2.288227	0.535995	0.548167
H	-1.557779	-0.742658	1.545139
H	-2.288735	-1.157399	0.001791

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	S2	1.601364
N1	H7	1.013173
N1	H6	1.014970
S2	N4	1.591502
S2	F3	1.607995
N4	C5	1.471287
N4	H8	1.015561
C5	H9	1.087431
C5	H10	1.088198
C5	H11	1.086007

Total SCF energy

	Value	Units
Total Energy	-647.98573897	Eh
Nuclear Repulsion	272.07946428	Eh
Electronic Energy	-920.06520325	Eh
One Electron Energy	-1420.95224569	Eh
Two Electron Energy	500.88704244	Eh
Potential Energy	-1293.63300331	Eh
Kinetic Energy	645.64726434	Eh
Virial Ratio	2.00362191

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.22970	4.52755	0.29784
y	-4.44934	3.82975	-0.61960
z	-2.46308	1.66629	-0.79678
μ [Debye]			2.67491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-647.98573897	Eh
Dispersion correction	-0.00438828	Eh
Final Single Point Energy	-647.96943265	Eh
Nuclear Repulsion	272.07946428	Eh

Report data

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