S_25_P_1_25_F_P_1_25_F_sp_orca

Title:	S_25_P_1_25_F_P_1_25_F_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487479
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16F2N2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

39
S_25_P_1_25_F_P_1_25_F_sp_orca
N	1.510566	-0.768729	-1.065969
C	2.513410	-0.664893	-0.068925
C	3.653918	0.097994	-0.294605
C	4.661705	0.129117	0.652420
C	4.551083	-0.615668	1.819317
C	3.424728	-1.392765	2.032719
C	2.402018	-1.412633	1.095133
S	0.394491	0.382846	-1.496602
F	-0.359866	-0.910371	-2.398119
F	1.264678	1.516320	-0.560834
N	-0.863548	0.369147	-0.360322
C	-1.964291	1.203057	-0.641331
C	-1.761354	2.520098	-1.052370
C	-2.848091	3.328712	-1.344708
C	-4.142755	2.855565	-1.197756
C	-4.341969	1.554360	-0.760942
C	-3.264617	0.726146	-0.493638
C	-0.933080	-0.642000	0.626934
C	-1.211368	-1.968019	0.306349
C	-1.263301	-2.921902	1.312283
C	-1.058985	-2.556691	2.635344
C	-0.796761	-1.231470	2.954315
C	-0.723678	-0.277619	1.952189
H	1.201365	-1.693369	-1.321015
H	3.750135	0.660250	-1.212738
H	5.542537	0.731870	0.475329
H	5.344332	-0.592445	2.554671
H	3.331285	-1.980883	2.935906
H	1.517278	-2.010738	1.271363
H	-0.760205	2.922736	-1.120408
H	-2.675974	4.347137	-1.667366
H	-4.987290	3.495681	-1.413921
H	-5.346581	1.171531	-0.638213
H	-3.435332	-0.292244	-0.171959
H	-1.389501	-2.245590	-0.722587
H	-1.474124	-3.952751	1.059869
H	-1.107198	-3.303677	3.416576
H	-0.633484	-0.942272	3.983815
H	-0.492465	0.753726	2.181187

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	C2	1.417947
N1	H24	1.007776
N1	S8	1.660480
C2	C7	1.388004
C2	C3	1.390571
C3	H25	1.080906
C3	C4	1.383279
C4	C5	1.388737
C4	H26	1.081914
C5	H27	1.081910
C5	C6	1.384953
C6	C7	1.387587
C6	H28	1.081832
C7	H29	1.082382
S8	F10	1.708113
S8	F9	1.747626
S8	N11	1.695282
N11	C12	1.409258
N11	C18	1.414895
C12	C13	1.394537
C12	C17	1.392877
C13	H30	1.081224
C13	C14	1.385754
C14	H31	1.082091
C14	C15	1.386224
C15	H32	1.081534
C15	C16	1.386949
C16	C17	1.384947
C16	H33	1.082065
C17	H34	1.081545
C18	C19	1.392317
C18	C23	1.390296
C19	H35	1.080503
C19	C20	1.387261
C20	H36	1.082039
C20	C21	1.387665
C21	C22	1.388061
C21	H37	1.081959
C22	H38	1.081742
C22	C23	1.385435
C23	H39	1.081468

Total SCF energy

	Value	Units
Total Energy	-1399.91323071	Eh
Nuclear Repulsion	2143.22350988	Eh
Electronic Energy	-3543.13674059	Eh
One Electron Energy	-6179.60639086	Eh
Two Electron Energy	2636.46965027	Eh
Potential Energy	-2797.04072899	Eh
Kinetic Energy	1397.12749827	Eh
Virial Ratio	2.00199390
MP2 Energy	-1401.99740175	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.36143	2.29701	-0.06442
y	-3.32444	2.77259	-0.55184
z	11.79293	-10.77401	1.01892
μ [Debye]			2.94989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.91323071	Eh
Dispersion correction	-0.03841044	Eh
Final Single Point Energy	-1402.03581219	Eh
Nuclear Repulsion	2143.22350988	Eh
MP2 Energy	-1401.99740175	Eh

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