S_10_P_1_10_F_1_P_1_10_F_1_sp_orca

Title:	S_10_P_1_10_F_1_P_1_10_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487284
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5F2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
S_10_P_1_10_F_1_P_1_10_F_1_sp_orca
F	1.947870	0.373784	1.227120
S	1.480056	-0.391756	-0.063502
F	2.009116	0.685178	-1.080221
C	-0.199602	-0.168178	-0.049379
C	-0.799244	1.081959	0.165911
C	-2.173103	1.131570	0.203166
C	-2.924090	-0.033341	0.029463
C	-2.316119	-1.262932	-0.187104
C	-0.937796	-1.346793	-0.227353
H	-0.211946	1.980389	0.302576
H	-2.670816	2.076120	0.371111
H	-4.003718	0.024749	0.066290
H	-2.913418	-2.153439	-0.320211
H	-0.453610	-2.302791	-0.390409

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	S2	1.571816
S2	C4	1.694532
S2	F3	1.572707
C4	C5	1.403126
C4	C9	1.402048
C5	H10	1.082023
C5	C6	1.375259
C6	C7	1.396844
C6	H11	1.080786
C7	H12	1.081817
C7	C8	1.388677
C8	C9	1.381458
C8	H13	1.080503
C9	H14	1.083954

Total SCF energy

	Value	Units
Total Energy	-827.92358704	Eh
Nuclear Repulsion	530.07570278	Eh
Electronic Energy	-1357.99928982	Eh
One Electron Energy	-2176.62665520	Eh
Two Electron Energy	818.62736538	Eh
Potential Energy	-1654.41605438	Eh
Kinetic Energy	826.49246734	Eh
Virial Ratio	2.00173156
MP2 Energy	-828.77297273	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-13.32849	12.48835	-0.84014
y	-1.32164	0.74858	-0.57306
z	-0.10673	0.03477	-0.07197
μ [Debye]			2.59140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-827.92358704	Eh
Dispersion correction	-0.0111742	Eh
Final Single Point Energy	-828.78414693	Eh
Nuclear Repulsion	530.07570278	Eh
MP2 Energy	-828.77297273	Eh

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