/Principal_dataset/3m 3m-f

Title:	/Principal_dataset/3m 3m-f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328620
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C17H16N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

43
/Principal_dataset/3m 3m-f
S	3.832715	-3.974480	-3.108537
S	-5.675261	-0.796637	-0.080499
N	1.453322	0.020030	-1.462587
N	-1.778262	-3.340132	1.546441
O	0.789079	-4.143089	0.723793
O	-1.091952	0.766186	-0.747000
C	0.217904	-1.350372	0.884220
C	-1.247500	-1.216263	0.552666
C	-1.750499	-0.118821	-0.203598
C	-2.137897	-2.195110	0.940579
N	-3.138834	-0.046669	-0.332485
N	-3.480981	-2.022204	0.726194
C	-4.044865	-0.944766	0.110766
N	2.481716	-1.943665	-2.099767
C	2.793593	-3.269218	-2.040713
C	1.636722	-1.287023	-1.239683
N	2.162422	-3.929836	-1.044562
C	1.057544	-1.982485	-0.200431
C	1.288497	-3.382392	-0.109241
H	2.922312	-1.446903	-2.858442
H	-4.140752	-2.724026	1.023426
H	1.825397	0.429223	-2.301781
H	0.598482	0.451134	-1.083493
H	-0.823901	-3.685817	1.389715
H	-2.479407	-4.041866	1.707474
H	2.343764	-4.919878	-0.967971
H	-3.496607	0.749951	-0.839107
H	0.272369	-2.085495	1.695672
C	0.024840	3.042929	3.222412
C	0.552266	4.156395	3.856208
C	0.850361	2.033464	2.725663
C	2.231026	2.176357	2.888577
C	2.759590	3.286853	3.519430
C	1.923577	4.284127	4.007108
C	0.233237	0.885935	2.065197
H	-1.049727	2.947656	3.105113
H	-0.111131	4.926523	4.233051
H	2.341377	5.152377	4.503250
H	3.833746	3.376364	3.636647
H	2.902000	1.407751	2.523343
C	0.863840	-0.124316	1.475448
H	-0.853761	0.891125	2.066998
H	1.949628	-0.150577	1.456587

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	C15	1.648459
S2	C13	1.648246
N3	H23	1.029716
N3	H22	1.005050
N3	C16	1.338547
N4	H24	1.027067
N4	H25	1.004971
N4	C10	1.344426
O5	C19	1.233703
O6	C9	1.229718
C7	C8	1.508417
C7	H28	1.096279
C7	C18	1.510308
C7	C41	1.506651
C8	C10	1.378922
C8	C9	1.424543
C9	N11	1.396170
C10	N12	1.371033
N11	H27	1.009589
N11	C13	1.350534
N12	H21	1.008067
N12	C13	1.362934
N14	C15	1.363028
N14	C16	1.372930
N14	H20	1.008209
C15	N17	1.351706
C16	C18	1.378100
N17	C19	1.392216
N17	H26	1.009423
C18	C19	1.421758
C29	C30	1.385526
C29	H36	1.085141
C29	C31	1.395444
C30	H37	1.084068
C30	C34	1.385489
C31	C32	1.397568
C31	C35	1.460781
C32	C33	1.382229
C32	H40	1.083678
C33	H39	1.084234
C33	C34	1.389713
C34	H38	1.083777
C35	H42	1.087012
C35	C41	1.328936
C41	H43	1.086269

Total SCF energy

	Value	Units
Total Energy	-1931.76169591	Eh
Nuclear Repulsion	2698.71373544	Eh
Electronic Energy	-4630.47543135	Eh
One Electron Energy	-8011.79334066	Eh
Two Electron Energy	3381.31790931	Eh
Potential Energy	-3857.30125905	Eh
Kinetic Energy	1925.53956314	Eh
Virial Ratio	2.00323137

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.80770	-5.65459	0.15311
y	13.05296	-12.83132	0.22164
z	12.58169	-12.19471	0.38698
μ [Debye]			1.19849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1931.76169591	Eh
Final Single Point Energy	-1931.82350438
Nuclear Repulsion	2698.71373544	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License