S_26_R_1_26_R_1_26_hess_orca

Title:	S_26_R_1_26_R_1_26_hess_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487495
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20N2S
Calculation type:	Single point Minimum
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

47
S_26_R_1_26_R_1_26_hess_orca
N	1.234450	-0.605355	0.688057
C	1.286804	-0.445172	-0.703641
C	1.825372	0.738714	-1.223707
C	1.900136	0.896585	-2.594263
C	1.435619	-0.105245	-3.437762
C	0.892464	-1.278714	-2.913321
C	0.809837	-1.454637	-1.548745
C	2.309855	-0.225359	1.508771
C	3.607441	-0.548460	1.079864
C	4.675470	-0.234859	1.889264
C	4.468427	0.390055	3.119945
C	3.182509	0.709624	3.540128
C	2.097910	0.416113	2.737657
S	-0.151307	-1.060014	1.461453
N	-1.374720	-0.355374	0.606716
C	-2.500673	-1.157912	0.357405
C	-3.760725	-0.537914	0.349792
C	-4.883928	-1.311104	0.162926
C	-4.770026	-2.691466	-0.010350
C	-3.520596	-3.301200	-0.004391
C	-2.379996	-2.542259	0.167207
C	-1.231279	0.906910	0.013614
C	-0.754082	1.987779	0.764630
C	-0.643946	3.223038	0.162895
C	-0.993144	3.383486	-1.178591
C	-1.456790	2.304697	-1.921870
C	-1.574703	1.059029	-1.335562
H	2.168912	1.521667	-0.560444
H	2.321961	1.802358	-3.006782
H	1.508458	0.017343	-4.510036
H	0.567939	-2.068028	-3.577174
H	0.454223	-2.393350	-1.143083
H	3.762591	-1.075536	0.147842
H	5.677095	-0.495369	1.576876
H	5.314525	0.632121	3.748551
H	3.029216	1.212629	4.484467
H	1.108443	0.724344	3.049117
H	-3.851924	0.524953	0.530580
H	-5.859918	-0.846410	0.172736
H	-5.659020	-3.289719	-0.156640
H	-3.435537	-4.367291	-0.161254
H	-1.410805	-3.020002	0.107432
H	-0.548903	1.877058	1.821951
H	-0.318511	4.075832	0.742370
H	-0.914313	4.359628	-1.637895
H	-1.727063	2.436195	-2.960256
H	-1.917847	0.210388	-1.912677

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	S14	1.650812
N1	C8	1.405156
N1	C2	1.401864
C2	C7	1.400256
C2	C3	1.400753
C3	C4	1.381643
C3	H28	1.082106
C4	C5	1.389579
C4	H29	1.080987
C5	H30	1.081714
C5	C6	1.395380
C6	C7	1.378348
C6	H31	1.081219
C7	H32	1.082684
C8	C9	1.404309
C8	C13	1.402344
C9	H33	1.081918
C9	C10	1.376285
C10	H34	1.081066
C10	C11	1.395693
C11	C12	1.390059
C11	H35	1.081491
C12	C13	1.380747
C12	H36	1.080874
C13	H37	1.082155
S14	N15	1.650404
N15	C16	1.404989
N15	C22	1.402036
C16	C21	1.402553
C16	C17	1.404346
C17	C18	1.376345
C17	H38	1.081983
C18	H39	1.081015
C18	C19	1.395850
C19	C20	1.390283
C19	H40	1.081489
C20	H41	1.080921
C20	C21	1.380727
C21	H42	1.082193
C22	C23	1.400007
C22	C27	1.400484
C23	C24	1.378434
C23	H43	1.082721
C24	H44	1.081183
C24	C25	1.395445
C25	C26	1.389682
C25	H45	1.081678
C26	H46	1.081011
C26	C27	1.381792
C27	H47	1.082128

Total SCF energy

	Value	Units
Total Energy	-1430.92027823	Eh
Nuclear Repulsion	2586.83332795	Eh
Electronic Energy	-4017.75360618	Eh
One Electron Energy	-7043.65279846	Eh
Two Electron Energy	3025.89919228	Eh
Potential Energy	-2853.26332670	Eh
Kinetic Energy	1422.34304847	Eh
Virial Ratio	2.00603035

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.57594	-0.53873	0.03721
y	3.95854	-3.75009	0.20845
z	-5.59656	5.30008	-0.29648
μ [Debye]			0.92605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1430.92027823	Eh
Dispersion correction	-0.04324221	Eh
Final Single Point Energy	-1430.89487074	Eh
Nuclear Repulsion	2586.83332795	Eh
Zero point vibrational energy	0.38938164	Eh


Total enthalpy	-1430.48323151	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03221454	Eh
Rotational entropy	0.01677543	Eh
Translational entropy	0.02071844	Eh
Final entropy	0.06970841	Eh
Final Gibbs free energy	-1430.55293992	Eh

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