S_18_R_1_18_R_1_18_hess_orca

Title:	S_18_R_1_18_R_1_18_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487387
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28N2S
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

43
S_18_R_1_18_R_1_18_hess_orca
N	1.530955	-0.419444	-0.479659
C	3.048044	-0.209133	-0.581482
C	3.439296	1.076170	0.122680
C	3.658628	-1.435475	0.089192
C	3.356241	-0.160550	-2.074167
S	0.596456	0.626264	0.208190
N	-0.927957	0.274530	0.193772
C	-1.732822	1.330601	1.085309
C	-0.795915	2.442925	1.562216
C	-2.243032	0.573331	2.304930
C	-2.824757	1.966719	0.230194
C	-1.520431	-1.008997	-0.455913
C	-3.039147	-0.949729	-0.575931
C	-0.972058	-1.151982	-1.892430
C	-1.125243	-2.177461	0.454077
H	1.170145	-1.260196	-0.926483
H	3.007675	1.970163	-0.334263
H	3.222637	1.065166	1.193734
H	4.519473	1.188541	0.035693
H	3.374538	-2.364709	-0.406473
H	4.743784	-1.358417	0.018857
H	3.400420	-1.500892	1.145721
H	3.049684	-1.069928	-2.592241
H	4.436102	-0.075472	-2.196309
H	2.900610	0.699802	-2.563478
H	-0.375450	3.050397	0.756830
H	-1.409422	3.124037	2.151160
H	-0.002470	2.118593	2.239996
H	-2.782729	1.287430	2.928194
H	-2.941441	-0.226509	2.080614
H	-1.427919	0.173135	2.907775
H	-3.163766	2.860041	0.753855
H	-2.455636	2.292614	-0.741756
H	-3.698190	1.342543	0.094140
H	-3.568453	-0.810303	0.359860
H	-3.371987	-0.215290	-1.304627
H	-3.344717	-1.926190	-0.951724
H	-0.749894	-0.199859	-2.374949
H	-1.741069	-1.619845	-2.504551
H	-0.117726	-1.824214	-1.991892
H	-0.052178	-2.285911	0.620332
H	-1.607620	-2.111317	1.427017
H	-1.462959	-3.101179	-0.016309

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	C2	1.534978
N1	H16	1.018184
N1	S6	1.562027
C2	C4	1.525297
C2	C3	1.516880
C2	C5	1.524944
C3	H18	1.092803
C3	H19	1.089484
C3	H17	1.092848
C4	H20	1.090810
C4	H21	1.090160
C4	H22	1.089589
C5	H24	1.090072
C5	H25	1.089601
C5	H23	1.090572
S6	N7	1.564532
N7	C8	1.599354
N7	C12	1.555814
C8	C9	1.530523
C8	C10	1.523564
C8	C11	1.525841
C9	H26	1.092913
C9	H28	1.092763
C9	H27	1.089568
C10	H31	1.089949
C10	H29	1.090719
C10	H30	1.085282
C11	H33	1.089562
C11	H32	1.089574
C11	H34	1.082124
C12	C14	1.544260
C12	C13	1.524603
C12	C15	1.532829
C13	H36	1.086821
C13	H37	1.089986
C13	H35	1.084117
C14	H39	1.088561
C14	H38	1.090284
C14	H40	1.091637
C15	H43	1.090216
C15	H42	1.087968
C15	H41	1.091270

Total SCF energy

	Value	Units
Total Energy	-979.46090012	Eh
Nuclear Repulsion	1331.19383966	Eh
Electronic Energy	-2310.65473978	Eh
One Electron Energy	-3941.37398982	Eh
Two Electron Energy	1630.71925004	Eh
Potential Energy	-1953.45220934	Eh
Kinetic Energy	973.99130922	Eh
Virial Ratio	2.00561565

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-2.47832	2.75612	0.27780
y	-3.10056	2.96812	-0.13245
z	-0.83131	0.66054	-0.17078
μ [Debye]			0.89463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-979.46090012	Eh
Dispersion correction	-0.03019522	Eh
Final Single Point Energy	-979.42754782	Eh
Nuclear Repulsion	1331.19383966	Eh
Zero point vibrational energy	0.40235085	Eh


Total enthalpy	-979.00477526	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02840825	Eh
Rotational entropy	0.01548457	Eh
Translational entropy	0.02006575	Eh
Final entropy	0.06395857	Eh
Final Gibbs free energy	-979.06873383	Eh

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