S_27_P_1_27_F_1_P_1_27_F_1_sp_orca

Title:	S_27_P_1_27_F_1_P_1_27_F_1_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487500
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H6FN2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

14
S_27_P_1_27_F_1_P_1_27_F_1_sp_orca
N	1.865557	-0.057261	1.090838
S	1.204408	-0.342579	-0.329788
F	1.530658	0.959006	-1.188608
N	-0.381363	-0.118712	-0.116642
C	-1.025931	0.977904	0.473099
C	-2.298923	0.593710	0.708786
C	-2.457208	-0.766243	0.287009
C	-1.281646	-1.197690	-0.210944
H	2.810473	-0.392235	1.242948
H	1.530000	0.666891	1.718152
H	-0.542431	1.934350	0.586875
H	-3.069712	1.225815	1.119075
H	-3.362140	-1.349084	0.336044
H	-0.985434	-2.143257	-0.635630

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	H10	1.015144
N1	H9	1.014008
N1	S2	1.592703
S2	N4	1.615617
S2	F3	1.593152
N4	C5	1.402080
N4	C8	1.408402
C5	H11	1.077732
C5	C6	1.350430
C6	C7	1.432628
C6	H12	1.077965
C7	C8	1.347609
C7	H13	1.077502
C8	H14	1.078052

Total SCF energy

	Value	Units
Total Energy	-762.06542805	Eh
Nuclear Repulsion	473.85425674	Eh
Electronic Energy	-1235.91968479	Eh
One Electron Energy	-1973.48590723	Eh
Two Electron Energy	737.56622244	Eh
Potential Energy	-1522.80547077	Eh
Kinetic Energy	760.74004273	Eh
Virial Ratio	2.00174223
MP2 Energy	-762.84050332	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.84009	5.93577	1.09569
y	-0.93361	0.59848	-0.33513
z	5.21354	-4.21524	0.99831
μ [Debye]			3.86274

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-762.06542805	Eh
Dispersion correction	-0.00996318	Eh
Final Single Point Energy	-762.8504665	Eh
Nuclear Repulsion	473.85425674	Eh
MP2 Energy	-762.84050332	Eh

Report data

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