/Principal_dataset/3b 3b-f-anion

Title:	/Principal_dataset/3b 3b-f-anion
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328874
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H10N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

35
/Principal_dataset/3b 3b-f-anion
S	4.108721	-1.799807	-3.877096
S	-5.906018	0.226796	-0.690870
H	1.612292	0.248004	5.179453
N	0.292369	-3.655458	-1.306151
N	-1.144752	1.461315	-0.052295
O	1.531824	0.894555	-0.608344
O	-2.316229	-3.149671	-0.160583
C	-0.188066	-1.320834	0.308093
C	2.139499	-0.481287	3.214754
C	1.687362	-0.829873	1.951574
C	1.256184	-0.031783	4.190184
C	0.331340	-0.757399	1.620451
C	-0.089923	0.072250	3.863389
C	-0.541719	-0.282395	2.599902
C	-1.605080	-0.902069	-0.037603
C	-2.613962	-1.915147	-0.202560
C	-2.029309	0.415651	-0.189462
N	-3.912681	-1.537025	-0.395307
N	-3.307414	0.761771	-0.417115
C	-4.202926	-0.240878	-0.480158
N	1.996578	-2.653843	-2.485077
C	2.795159	-1.589763	-2.694584
C	1.052779	-2.516026	-1.542296
N	2.670035	-0.412900	-2.088451
C	0.846935	-1.351847	-0.807235
C	1.679641	-0.237470	-1.161048
H	0.361724	-4.277933	-2.096182
H	-0.665352	-3.508022	-0.960381
H	-0.146424	1.271003	-0.247445
H	-1.519687	2.306260	-0.452529
H	-0.334970	-2.377741	0.576351
H	3.202879	-0.546538	3.436885
H	2.382815	-1.160672	1.188609
H	-0.800883	0.440529	4.600965
H	-1.592402	-0.197255	2.343031

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

MOLECULAR INFO


Multiplicity	1
Charge	-4

Bond distances

Atom1	Atom2	Distance
S1	C22	1.779859
S2	C20	1.778663
H3	C11	1.088001
N4	C23	1.390069
N4	H27	1.008184
N4	H28	1.028846
N5	C17	1.376470
N5	H30	1.007321
N5	H29	1.034872
O6	C26	1.268390
O7	C16	1.270613
C8	C15	1.517497
C8	H31	1.100271
C8	C25	1.521889
C8	C12	1.519712
C9	C10	1.386205
C9	H32	1.088291
C9	C11	1.390598
C10	C12	1.397745
C10	H33	1.084066
C11	C13	1.389108
C12	C14	1.395416
C13	H34	1.088628
C13	C14	1.387909
C14	H35	1.084973
C15	C16	1.439229
C15	C17	1.392630
C16	N18	1.366308
C17	N19	1.343569
N18	C20	1.330954
N19	C20	1.345816
N21	C23	1.341114
N21	C22	1.346808
C22	N24	1.329684
C23	C25	1.392120
N24	C26	1.368113
C25	C26	1.435416

Total SCF energy

	Value	Units
Total Energy	-1851.67451370	Eh
Nuclear Repulsion	2390.16475622	Eh
Electronic Energy	-4241.83926992	Eh
One Electron Energy	-7378.42880930	Eh
Two Electron Energy	3136.58953937	Eh
Potential Energy	-3697.64304065	Eh
Kinetic Energy	1845.96852696	Eh
Virial Ratio	2.00309105

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	5.13275	-3.91774	1.21501
y	0.83607	-0.99164	-0.15557
z	15.64738	-11.46482	4.18256
μ [Debye]			11.07776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1851.6745137	Eh
Final Single Point Energy	-1851.73391982
Nuclear Repulsion	2390.16475622	Eh

Report data

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