S_10_R_1_10_R_1_10_sp_orca

Title:	S_10_R_1_10_R_1_10_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487293
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C6H5FS
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

13
S_10_R_1_10_R_1_10_sp_orca
F	2.420926	-0.817962	-0.063757
S	1.686592	0.548513	-0.050039
C	0.104956	0.167715	-0.008447
C	-0.787292	1.338455	0.020470
C	-2.122937	1.123601	0.066006
C	-2.614829	-0.211486	0.081458
C	-1.756474	-1.356928	0.048842
C	-0.414961	-1.193169	0.004525
H	-0.383586	2.347621	0.007592
H	-2.817037	1.954775	0.090896
H	-3.689295	-0.370654	0.118990
H	-2.190470	-2.349376	0.060386
H	0.255815	-2.043645	-0.020634

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
F1	S2	1.551351
S2	C3	1.627363
C3	C4	1.472269
C3	C8	1.456876
C4	H9	1.086996
C4	C5	1.353582
C5	C6	1.422903
C5	H10	1.083164
C6	H11	1.086840
C6	C7	1.431738
C7	H12	1.083254
C7	C8	1.352198
C8	H13	1.083459

Total SCF energy

	Value	Units
Total Energy	-727.73559289	Eh
Nuclear Repulsion	411.64117200	Eh
Electronic Energy	-1139.37676489	Eh
One Electron Energy	-1789.41451950	Eh
Two Electron Energy	650.03775461	Eh
Potential Energy	-1454.31013319	Eh
Kinetic Energy	726.57454029	Eh
Virial Ratio	2.00159798
MP2 Energy	-728.43211466	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-10.57055	8.59452	-1.97603
y	0.30930	0.19324	0.50254
z	0.30184	-0.24685	0.05499
μ [Debye]			5.18442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-727.73559289	Eh
Dispersion correction	-0.01036452	Eh
Final Single Point Energy	-728.44247918	Eh
Nuclear Repulsion	411.641172	Eh
MP2 Energy	-728.43211466	Eh

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