S_12_P_1_12_F_P_1_12_F_sp_orca

Title:	S_12_P_1_12_F_P_1_12_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487311
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	H4F2N2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

9
S_12_P_1_12_F_P_1_12_F_sp_orca
N	1.206454	-0.858750	0.016297
S	0.055004	0.349861	-0.079349
F	-0.185864	-0.118498	-1.708588
F	0.258722	0.561922	1.605432
N	-1.406040	-0.387298	0.268876
H	1.856960	-0.709493	0.771756
H	1.644522	-1.041998	-0.872747
H	-1.814569	-0.044288	1.124475
H	-2.036502	-0.376582	-0.517711

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	S2	1.672042
N1	H6	1.008045
N1	H7	1.007910
S2	F4	1.710251
S2	F3	1.712249
S2	N5	1.673115
N5	H9	1.008125
N5	H8	1.008267

Total SCF energy

	Value	Units
Total Energy	-708.85549520	Eh
Nuclear Repulsion	289.06797214	Eh
Electronic Energy	-997.92346734	Eh
One Electron Energy	-1555.14511230	Eh
Two Electron Energy	557.22164497	Eh
Potential Energy	-1416.66318111	Eh
Kinetic Energy	707.80768591	Eh
Virial Ratio	2.00148036
MP2 Energy	-709.46417913	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.39817	0.39654	-0.00162
y	-2.46585	2.46451	-0.00134
z	0.57394	-0.56306	0.01088
μ [Debye]			0.02816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-708.8554952	Eh
Dispersion correction	-0.00434704	Eh
Final Single Point Energy	-709.46852616	Eh
Nuclear Repulsion	289.06797214	Eh
MP2 Energy	-709.46417913	Eh

Report data

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