S_3_P_1_3_F_P_1_3_F_sp_orca

Title:	S_3_P_1_3_F_P_1_3_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487671
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C2H6F2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

11
S_3_P_1_3_F_P_1_3_F_sp_orca
C	-1.468584	0.637943	-0.113110
S	0.025105	-0.369742	-0.000756
F	-0.061389	-0.331458	1.730580
F	0.112101	-0.282601	-1.732487
C	1.356235	0.843915	0.117875
H	-2.225345	0.044428	-0.620412
H	-1.259719	1.519643	-0.713826
H	-1.802643	0.911080	0.880335
H	1.111811	1.565884	0.891619
H	2.260021	0.312344	0.407868
H	1.500119	1.325285	-0.842347

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	S2	1.805314
C1	H8	1.083112
C1	H7	1.087143
C1	H6	1.087337
S2	C5	1.805254
S2	F4	1.736103
S2	F3	1.733918
C5	H9	1.086123
C5	H11	1.083719
C5	H10	1.087885

Total SCF energy

	Value	Units
Total Energy	-676.79828917	Eh
Nuclear Repulsion	277.45484918	Eh
Electronic Energy	-954.25313835	Eh
One Electron Energy	-1487.20865365	Eh
Two Electron Energy	532.95551530	Eh
Potential Energy	-1352.68462188	Eh
Kinetic Energy	675.88633271	Eh
Virial Ratio	2.00134927
MP2 Energy	-677.36880129	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.43776	0.36403	-0.07373
y	5.90713	-4.99325	0.91388
z	0.00482	0.00516	0.00999
μ [Debye]			2.33060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-676.79828917	Eh
Dispersion correction	-0.00561315	Eh
Final Single Point Energy	-677.37441444	Eh
Nuclear Repulsion	277.45484918	Eh
MP2 Energy	-677.36880129	Eh

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