S_28_P_1_28_F_1_P_1_28_F_1_opt_orca

Title:	S_28_P_1_28_F_1_P_1_28_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487511
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H4F3N2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
S_28_P_1_28_F_1_P_1_28_F_1_opt_orca
F	2.183835	0.789597	1.589814
N	2.349971	-0.290995	0.794820
F	3.663269	-0.288512	0.495265
S	1.582490	0.301042	-0.735786
F	1.963913	-1.020926	-1.507186
N	0.066093	0.155346	-0.306111
C	-0.916468	1.104569	-0.716547
C	-2.096815	0.637761	-0.286282
C	-1.882242	-0.621304	0.383660
C	-0.570888	-0.914318	0.365673
H	-0.637052	2.005592	-1.238384
H	-3.044334	1.134541	-0.416983
H	-2.645528	-1.237380	0.831227
H	-0.016144	-1.755015	0.746620

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	1.351775
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	1.078068
C8	H12	1.077806
C8	C9	1.442258
C9	H13	1.078180
C9	C10	1.343812
C10	H14	1.076863

Total SCF energy

	Value	Units
Total Energy	-959.94638969	Eh
Nuclear Repulsion	679.52082769	Eh
Electronic Energy	-1639.46721738	Eh
One Electron Energy	-2656.32199746	Eh
Two Electron Energy	1016.85478008	Eh
Potential Energy	-1915.78547751	Eh
Kinetic Energy	955.83908782	Eh
Virial Ratio	2.00429706

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-14.12931	13.09947	-1.02984
y	0.60793	-0.19848	0.40945
z	-0.53398	0.03360	-0.50038
μ [Debye]			3.09077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-959.94638969	Eh
Dispersion correction	-0.00788054	Eh
Final Single Point Energy	-959.92296378	Eh
Nuclear Repulsion	679.52082769	Eh

Report data

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