S_27_P_1_27_F_P_1_27_F_sp_orca

Title:	S_27_P_1_27_F_P_1_27_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487503
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H6F2N2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

15
S_27_P_1_27_F_P_1_27_F_sp_orca
N	-1.950904	-0.811706	-0.490695
S	-1.100382	0.468479	0.148495
F	-1.000780	1.096242	-1.437281
F	-1.193086	-0.342111	1.639700
N	0.532122	0.008336	0.023836
C	1.512813	0.806394	-0.528904
C	2.699867	0.163970	-0.367480
C	2.438433	-1.066748	0.295961
C	1.102141	-1.133993	0.539115
H	-2.366416	-0.601037	-1.384703
H	-2.567093	-1.249688	0.175913
H	1.286081	1.751355	-0.987735
H	3.656794	0.531684	-0.698836
H	3.157711	-1.823508	0.562575
H	0.517820	-1.901493	1.011629

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	H10	1.008108
N1	H11	1.007910
N1	S2	1.664580
S2	N5	1.700688
S2	F4	1.699807
S2	F3	1.708418
N5	C9	1.376717
N5	C6	1.379918
C6	C7	1.359361
C6	H12	1.074656
C7	H13	1.077367
C7	C8	1.422381
C8	C9	1.359898
C8	H14	1.077557
C9	H15	1.074131

Total SCF energy

	Value	Units
Total Energy	-861.99826278	Eh
Nuclear Repulsion	594.98141836	Eh
Electronic Energy	-1456.97968114	Eh
One Electron Energy	-2369.40640027	Eh
Two Electron Energy	912.42671913	Eh
Potential Energy	-1722.56299631	Eh
Kinetic Energy	860.56473353	Eh
Virial Ratio	2.00166580
MP2 Energy	-862.93200702	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.51361	-6.18276	-0.66916
y	-3.80575	3.43416	-0.37159
z	-1.43387	1.22535	-0.20852
μ [Debye]			2.01642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-861.99826278	Eh
Dispersion correction	-0.01072136	Eh
Final Single Point Energy	-862.94272838	Eh
Nuclear Repulsion	594.98141836	Eh
MP2 Energy	-862.93200702	Eh

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