/Principal_dataset/3d 3d-f

Title:	/Principal_dataset/3d 3d-f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328836
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H14N6O3S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

40
/Principal_dataset/3d 3d-f
S	4.219436	-4.032257	-2.159555
S	-5.793241	-1.550493	-1.248905
O	1.192500	4.124210	2.583066
N	1.198180	-0.158697	-1.836672
N	-1.976696	-3.177428	1.411079
O	0.791751	-3.682939	1.318639
O	-1.400216	0.586490	-1.436221
C	-0.137284	-1.062987	0.690994
C	1.906031	2.002688	1.690082
C	1.559993	0.751889	1.203317
C	0.918488	2.884467	2.104054
C	0.234028	0.352792	1.112680
C	-0.412941	2.496811	2.033762
C	-0.740264	1.246349	1.546485
C	-1.528507	-1.199876	0.119657
C	-2.027882	-0.307871	-0.870398
C	-2.351636	-2.221117	0.545694
N	-3.369279	-0.464399	-1.221556
N	-3.645537	-2.289306	0.096172
C	-4.219057	-1.415831	-0.779333
N	2.519484	-2.040268	-1.837886
C	2.988810	-3.241623	-1.399112
C	1.512517	-1.315243	-1.249116
N	2.341929	-3.709152	-0.309265
C	0.921201	-1.791984	-0.096672
C	1.302473	-3.079797	0.370945
H	2.977487	-1.694561	-2.666836
H	-4.257716	-3.026677	0.408913
H	1.602482	0.070897	-2.727139
H	0.300329	0.287587	-1.602285
H	-0.976314	-3.379526	1.521479
H	-2.608524	-3.933838	1.605929
H	2.627280	-4.612491	0.039132
H	-3.730117	0.189532	-1.900865
H	-0.162009	-1.612696	1.637335
H	2.952047	2.289733	1.747993
H	2.348475	0.074899	0.896337
H	-1.180623	3.186261	2.363258
H	-1.785371	0.961570	1.505547
H	2.143603	4.262919	2.582926

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	1.648580
S2	C20	1.648238
O3	H40	0.961164
O3	C11	1.357018
N4	H30	1.029681
N4	C23	1.334777
N4	H29	1.004542
N5	C17	1.343131
N5	H31	1.026546
N5	H32	1.004654
O6	C26	1.233994
O7	C16	1.230448
C8	C12	1.523195
C8	H35	1.094693
C8	C15	1.510187
C8	C25	1.507397
C9	C11	1.387137
C9	H36	1.086231
C9	C10	1.386067
C10	H37	1.083631
C10	C12	1.387688
C11	C13	1.388496
C12	C14	1.391358
C13	C14	1.381389
C13	H38	1.083164
C14	H39	1.083985
C15	C17	1.379124
C15	C16	1.423115
C16	N18	1.395406
C17	N19	1.371459
N18	H34	1.009599
N18	C20	1.350151
N19	C20	1.363229
N19	H28	1.008110
N21	C23	1.373424
N21	C22	1.362367
N21	H27	1.008186
C22	N24	1.350853
C23	C25	1.380240
N24	C26	1.392567
N24	H33	1.009370
C25	C26	1.422145

Total SCF energy

	Value	Units
Total Energy	-1929.60656660	Eh
Nuclear Repulsion	2660.86842372	Eh
Electronic Energy	-4590.47499032	Eh
One Electron Energy	-7937.20218296	Eh
Two Electron Energy	3346.72719264	Eh
Potential Energy	-3853.14381996	Eh
Kinetic Energy	1923.53725336	Eh
Virial Ratio	2.00315529

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.06367	-2.59344	0.47022
y	7.29065	-7.11318	0.17747
z	6.26398	-6.06891	0.19507
μ [Debye]			1.37035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1929.6065666	Eh
Final Single Point Energy	-1929.67100659
Nuclear Repulsion	2660.86842372	Eh

Report data

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