/Principal_dataset/3b 3b-f

Title:	/Principal_dataset/3b 3b-f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328882
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H14N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3b 3b-f
S	4.228125	-4.010431	-2.141102
S	-5.790709	-1.552802	-1.250821
H	1.183781	3.879015	2.484070
N	1.193991	-0.145777	-1.835538
N	-1.973478	-3.163932	1.418299
O	0.794796	-3.659388	1.331512
O	-1.404336	0.599378	-1.430194
C	-0.139278	-1.045020	0.694504
C	1.903181	2.015984	1.693855
C	1.560810	0.763742	1.207292
C	0.918292	2.898194	2.107154
C	0.230583	0.370454	1.119215
C	-0.411159	2.509971	2.037461
C	-0.748571	1.257962	1.551366
C	-1.530664	-1.186154	0.125711
C	-2.030970	-0.296641	-0.865902
C	-2.350619	-2.209992	0.551476
N	-3.370760	-0.458287	-1.219985
N	-3.643471	-2.282691	0.099738
C	-4.218108	-1.412216	-0.778166
N	2.522277	-2.022223	-1.828391
C	2.994244	-3.221129	-1.385217
C	1.511706	-1.298949	-1.244237
N	2.346378	-3.687661	-0.295328
C	0.919676	-1.774557	-0.091540
C	1.304557	-3.059102	0.381296
H	2.980681	-1.677775	-2.657654
H	-4.253762	-3.021864	0.411948
H	1.609251	0.092132	-2.718592
H	0.296173	0.301031	-1.603501
H	-0.972309	-3.362363	1.530267
H	-2.602698	-3.922544	1.613103
H	2.634660	-4.588571	0.056923
H	-3.732585	0.193297	-1.901021
H	-0.160593	-1.589340	1.644396
H	2.947871	2.300372	1.750335
H	2.343530	0.081042	0.898404
H	-1.193261	3.186323	2.363084
H	-1.792261	0.968480	1.508140

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	1.648279
S2	C20	1.648102
H3	C11	1.083771
N4	C23	1.334311
N4	H29	1.004403
N4	H30	1.029347
N5	C17	1.342989
N5	H31	1.026767
N5	H32	1.004668
O6	C26	1.234143
O7	C16	1.230425
C8	C12	1.523399
C8	C15	1.509768
C8	H35	1.095004
C8	C25	1.507141
C9	C10	1.386388
C9	H36	1.084179
C9	C11	1.385322
C10	C12	1.389941
C10	H37	1.083578
C11	C13	1.386728
C12	C14	1.390384
C13	C14	1.384797
C13	H38	1.084051
C14	H39	1.083954
C15	C16	1.422967
C15	C17	1.379074
C16	N18	1.395185
C17	N19	1.371429
N18	H34	1.009598
N18	C20	1.350253
N19	C20	1.363323
N19	H28	1.008120
N21	C23	1.373177
N21	C22	1.362546
N21	H27	1.008194
C22	N24	1.351015
C23	C25	1.380367
N24	C26	1.392228
N24	H33	1.009369
C25	C26	1.421887

Total SCF energy

	Value	Units
Total Energy	-1854.33019410	Eh
Nuclear Repulsion	2505.49820898	Eh
Electronic Energy	-4359.82840309	Eh
One Electron Energy	-7522.42351027	Eh
Two Electron Energy	3162.59510718	Eh
Potential Energy	-3702.53540851	Eh
Kinetic Energy	1848.20521441	Eh
Virial Ratio	2.00331401

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.95195	-2.97073	-0.01878
y	9.74041	-9.50339	0.23702
z	7.61018	-7.38116	0.22901
μ [Debye]			0.83909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1854.3301941	Eh
Final Single Point Energy	-1854.48735322
Nuclear Repulsion	2505.49820898	Eh

Report data

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