/Principal_dataset/3f 3f-f

Title:	/Principal_dataset/3f 3f-f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328778
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C16H16N6O3S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

43
/Principal_dataset/3f 3f-f
S	4.265454	-4.125730	-1.989856
S	-5.664426	-1.567077	-1.598317
H	1.124721	3.924322	2.344284
N	1.144940	-0.322336	-1.908529
N	-1.940970	-3.264780	1.144404
O	0.854336	-3.619646	1.487209
O	-1.339440	0.714554	-1.383677
C	-0.143600	-1.061765	0.678722
C	1.841425	2.131306	1.409492
C	1.497001	0.859964	0.970727
C	0.880504	2.925183	2.002433
C	0.213842	0.356665	1.101397
C	-0.407267	2.440067	2.178293
C	-0.737263	1.161757	1.748573
C	-1.476470	-1.214507	-0.020227
C	-1.963525	-0.250935	-0.938918
C	-2.286921	-2.279446	0.300458
N	-3.280260	-0.417212	-1.368648
N	-3.550892	-2.357791	-0.228000
C	-4.114191	-1.428672	-1.048995
N	2.519017	-2.158873	-1.787799
C	3.029453	-3.309304	-1.265838
C	1.507792	-1.413304	-1.232732
N	2.416620	-3.705723	-0.129544
C	0.956326	-1.810145	-0.031212
C	1.363082	-3.058680	0.513801
H	2.954564	-1.866141	-2.648560
H	-4.154217	-3.133127	-0.002340
H	1.541407	-0.132543	-2.811111
H	0.301104	0.203897	-1.639476
H	-0.956949	-3.406824	1.391347
H	-2.556076	-4.048003	1.272066
H	2.725076	-4.576880	0.276290
H	-3.634546	0.283880	-2.002548
H	-0.255719	-1.592695	1.630243
H	2.855581	2.490411	1.284005
H	2.258509	0.238166	0.518465
H	-1.148308	3.061595	2.661777
O	-1.960690	0.614433	1.943537
C	-2.963922	1.406339	2.529463
H	-3.860345	0.788749	2.556613
H	-3.163093	2.303660	1.934323
H	-2.700127	1.701561	3.550585

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C22	1.648773
S2	C20	1.650497
H3	C11	1.083874
N4	H30	1.030228
N4	H29	1.003923
N4	C23	1.333632
N5	H31	1.024429
N5	C17	1.342688
N5	H32	1.004037
O6	C26	1.233300
O7	C16	1.232664
C8	H35	1.095376
C8	C12	1.522617
C8	C25	1.507951
C8	C15	1.512747
C9	H36	1.083151
C9	C11	1.380286
C9	C10	1.388327
C10	C12	1.384515
C10	H37	1.082159
C11	C13	1.387306
C12	C14	1.404141
C13	H38	1.081293
C13	C14	1.388392
C14	O39	1.354381
C15	C16	1.417634
C15	C17	1.376141
C16	N18	1.395029
C17	N19	1.372235
N18	C20	1.349322
N18	H34	1.009395
N19	H28	1.008003
N19	C20	1.361837
N21	H27	1.008118
N21	C23	1.373517
N21	C22	1.362527
C22	N24	1.350510
C23	C25	1.380307
N24	C26	1.393736
N24	H33	1.009337
C25	C26	1.421735
O39	C40	1.406022
C40	H43	1.095187
C40	H41	1.088912
C40	H42	1.095009

Total SCF energy

	Value	Units
Total Energy	-1968.86719880	Eh
Nuclear Repulsion	2899.22056032	Eh
Electronic Energy	-4868.08775912	Eh
One Electron Energy	-8465.88509658	Eh
Two Electron Energy	3597.79733746	Eh
Potential Energy	-3931.02749761	Eh
Kinetic Energy	1962.16029881	Eh
Virial Ratio	2.00341812

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.04502	1.66938	-0.37564
y	13.21421	-12.66878	0.54544
z	10.71662	-10.27376	0.44286
μ [Debye]			2.02505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1968.8671988	Eh
Final Single Point Energy	-1968.93469236
Nuclear Repulsion	2899.22056032	Eh

Report data

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