S_27_P_1_27_F_1_P_1_27_F_1_opt_orca

Title:	S_27_P_1_27_F_1_P_1_27_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487499
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C4H6FN2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

14
S_27_P_1_27_F_1_P_1_27_F_1_opt_orca
N	2.327257	-0.056583	0.727902
S	1.666108	-0.341901	-0.692724
F	1.992357	0.959684	-1.551545
N	0.080336	-0.118035	-0.479579
C	-0.564232	0.978582	0.110162
C	-1.837224	0.594388	0.345849
C	-1.995509	-0.765565	-0.075928
C	-0.819946	-1.197013	-0.573881
H	3.272172	-0.391558	0.880011
H	1.991700	0.667568	1.355215
H	-0.080731	1.935027	0.223938
H	-2.608012	1.226493	0.756138
H	-2.900441	-1.348407	-0.026893
H	-0.523734	-2.142579	-0.998567

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	1.015143
N1	H9	1.014007
N1	S2	1.592703
S2	N4	1.615617
S2	F3	1.593153
N4	C5	1.402081
N4	C8	1.408401
C5	H11	1.077732
C5	C6	1.350430
C6	C7	1.432628
C6	H12	1.077965
C7	C8	1.347610
C7	H13	1.077502
C8	H14	1.078051

Total SCF energy

	Value	Units
Total Energy	-762.01946600	Eh
Nuclear Repulsion	473.84788912	Eh
Electronic Energy	-1235.86735512	Eh
One Electron Energy	-1972.86558956	Eh
Two Electron Energy	736.99823444	Eh
Potential Energy	-1520.82279884	Eh
Kinetic Energy	758.80333284	Eh
Virial Ratio	2.00423843

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.84009	6.04410	1.20401
y	-0.93361	0.65700	-0.27660
z	5.21354	-4.21192	1.00162
μ [Debye]			4.04248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-762.019466	Eh
Dispersion correction	-0.00771894	Eh
Final Single Point Energy	-762.00285902	Eh
Nuclear Repulsion	473.84788912	Eh

Report data

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