S_19_P_1_19_F_1_P_1_19_F_1_opt_orca

Title:	S_19_P_1_19_F_1_P_1_19_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487391
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H8FN2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
S_19_P_1_19_F_1_P_1_19_F_1_opt_orca
N	2.722006	0.061011	-0.446289
S	1.243624	0.644860	-0.643365
F	1.114691	1.742630	0.530020
N	0.298164	-0.553544	-0.200580
C	-1.154381	-0.483638	-0.493139
C	-1.966650	0.136023	0.623883
H	3.024037	-0.351595	0.430184
H	3.450900	0.521232	-0.978302
H	0.574878	-1.138271	0.583257
H	-1.456827	-1.510609	-0.691664
H	-1.275699	0.060601	-1.431284
H	-1.856605	-0.415365	1.557490
H	-1.696364	1.175688	0.803139
H	-3.021873	0.110878	0.356650

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	H8	1.012980
N1	H7	1.014727
N1	S2	1.601665
S2	N4	1.589379
S2	F3	1.612003
N4	H9	1.016305
N4	C5	1.483363
C5	H11	1.091343
C5	H10	1.088832
C5	C6	1.513770
C6	H13	1.089078
C6	H14	1.088826
C6	H12	1.089844

Total SCF energy

	Value	Units
Total Energy	-687.22322305	Eh
Nuclear Repulsion	348.07098456	Eh
Electronic Energy	-1035.29420762	Eh
One Electron Energy	-1623.79299637	Eh
Two Electron Energy	588.49878875	Eh
Potential Energy	-1371.76822364	Eh
Kinetic Energy	684.54500058	Eh
Virial Ratio	2.00391241

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.92338	7.94310	1.01971
y	-5.51639	4.69963	-0.81676
z	1.14230	-1.23325	-0.09094
μ [Debye]			3.32886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-687.22322305	Eh
Dispersion correction	-0.00622881	Eh
Final Single Point Energy	-687.2038782	Eh
Nuclear Repulsion	348.07098456	Eh

Report data

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