S_3_P_1_3_F_1_P_1_3_F_1_opt_orca

Title:	S_3_P_1_3_F_1_P_1_3_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487667
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6FS
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

10
S_3_P_1_3_F_1_P_1_3_F_1_opt_orca
C	-1.384893	-0.242152	0.038761
S	-0.078429	0.886095	-0.400824
F	-0.009564	1.761628	0.917590
C	1.387986	-0.110203	-0.222551
H	-2.306678	0.332216	0.126574
H	-1.490759	-0.950220	-0.785101
H	-1.155357	-0.762517	0.966872
H	1.397212	-0.629273	0.734271
H	2.255516	0.540186	-0.328478
H	1.385066	-0.825960	-1.047312

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	H5	1.089632
C1	S2	1.781299
C1	H7	1.088511
C1	H6	1.091474
S2	F3	1.584145
S2	C4	1.781787
C4	H9	1.089419
C4	H8	1.088590
C4	H10	1.092038

Total SCF energy

	Value	Units
Total Energy	-576.74136596	Eh
Nuclear Repulsion	191.61360998	Eh
Electronic Energy	-768.35497594	Eh
One Electron Energy	-1164.55015999	Eh
Two Electron Energy	396.19518405	Eh
Potential Energy	-1151.67634607	Eh
Kinetic Energy	574.93498010	Eh
Virial Ratio	2.00314190

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.23912	-0.22032	0.01880
y	-6.99890	5.77292	-1.22598
z	-1.26859	0.73806	-0.53053
μ [Debye]			3.39579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-576.74136596	Eh
Dispersion correction	-0.00371564	Eh
Final Single Point Energy	-576.73029012	Eh
Nuclear Repulsion	191.61360998	Eh

Report data

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