S_24_P_1_24_F_1_P_1_24_F_1_opt_orca

Title:	S_24_P_1_24_F_1_P_1_24_F_1_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487463
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H12FN2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

28
S_24_P_1_24_F_1_P_1_24_F_1_opt_orca
N	-0.607289	-0.213131	-0.019024
C	-2.012543	0.087806	-0.147797
C	-2.689699	-0.212187	-1.321162
C	-4.038712	0.092817	-1.411752
C	-4.690193	0.692638	-0.343668
C	-3.998947	0.991510	0.822091
C	-2.651651	0.686426	0.927256
S	-0.207533	-1.734209	0.244786
F	-0.075418	-2.360053	-1.243108
N	1.315523	-1.645726	0.739887
C	2.281201	-0.733511	0.193035
C	2.544101	0.438420	0.890496
C	3.485431	1.323632	0.388147
C	4.149799	1.032482	-0.794681
C	3.879481	-0.143141	-1.481702
C	2.938730	-1.035568	-0.993008
H	0.088873	0.417522	-0.413736
H	-2.175848	-0.667009	-2.158135
H	-4.579422	-0.137292	-2.319088
H	-5.742372	0.929809	-0.420574
H	-4.508814	1.460726	1.651898
H	-2.101847	0.913923	1.830950
H	1.630629	-2.457938	1.259104
H	2.032372	0.644550	1.821698
H	3.705057	2.235594	0.925581
H	4.887779	1.722098	-1.180778
H	4.405741	-0.370478	-2.398300
H	2.735670	-1.959710	-1.517616

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	H17	1.018902
N1	S8	1.594703
N1	C2	1.442874
C2	C3	1.387560
C2	C7	1.386558
C3	C4	1.386027
C3	H18	1.082326
C4	C5	1.387450
C4	H19	1.081007
C5	C6	1.387854
C5	H20	1.081316
C6	C7	1.385403
C6	H21	1.081068
C7	H22	1.081990
S8	F9	1.619557
S8	N10	1.603949
N10	C11	1.436564
N10	H23	1.014183
C11	C16	1.389345
C11	C12	1.388881
C12	H24	1.082355
C12	C13	1.386383
C13	C14	1.387528
C13	H25	1.081085
C14	C15	1.388222
C14	H26	1.081321
C15	C16	1.385735
C15	H27	1.081103
C16	H28	1.081890

Total SCF energy

	Value	Units
Total Energy	-1069.86035071	Eh
Nuclear Repulsion	1172.89765481	Eh
Electronic Energy	-2242.75800552	Eh
One Electron Energy	-3774.26523409	Eh
Two Electron Energy	1531.50722857	Eh
Potential Energy	-2134.07203812	Eh
Kinetic Energy	1064.21168741	Eh
Virial Ratio	2.00530784

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.75992	-0.29660	0.46332
y	8.51644	-8.74997	-0.23353
z	0.51068	-0.00049	0.51020
μ [Debye]			1.84959

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1069.86035071	Eh
Dispersion correction	-0.01967287	Eh
Final Single Point Energy	-1069.83510869	Eh
Nuclear Repulsion	1172.89765481	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License