/Principal_dataset/3h 3h-f

Title:	/Principal_dataset/3h 3h-f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328733
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H12Cl2N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3h 3h-f
S	4.179830	-4.179448	-1.983432
S	-5.679514	-1.461223	-1.525234
Cl	1.262431	4.544413	2.568640
N	1.085144	-0.356630	-1.917604
N	-1.967292	-3.228486	1.185691
O	0.840753	-3.583077	1.547972
O	-1.327335	0.768870	-1.296371
C	-0.147187	-1.044941	0.732860
C	1.783662	2.215023	1.311362
C	1.441029	0.941998	0.892567
C	0.871970	2.947521	2.048089
C	0.207819	0.365461	1.172673
C	-0.349095	2.399457	2.393202
C	-0.658068	1.118773	1.967501
C	-1.491005	-1.166792	0.051683
C	-1.968316	-0.189323	-0.857705
C	-2.312618	-2.228722	0.363725
N	-3.286562	-0.333845	-1.283687
N	-3.578289	-2.282597	-0.156510
C	-4.132331	-1.339492	-0.971877
N	2.447951	-2.199852	-1.785136
C	2.965837	-3.342019	-1.249923
C	1.457850	-1.433020	-1.222047
N	2.376451	-3.710480	-0.091071
C	0.937925	-1.795746	0.004075
C	1.342512	-3.043291	0.560217
H	2.865109	-1.928741	-2.662054
H	-4.190166	-3.054288	0.059171
H	1.451702	-0.200964	-2.839367
H	0.257550	0.190490	-1.635973
H	-0.988584	-3.373747	1.446255
H	-2.603953	-3.986396	1.352667
H	2.685527	-4.577316	0.323781
H	-3.635561	0.379356	-1.907181
H	-0.249225	-1.586719	1.679597
H	2.751027	2.634722	1.068504
H	2.168872	0.374383	0.330182
H	-1.051884	2.952430	3.001051
Cl	-2.159927	0.466939	2.530679

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	1.647150
S2	C20	1.647664
Cl3	C11	1.724383
N4	C23	1.334663
N4	H29	1.004113
N4	H30	1.031294
N5	C17	1.339554
N5	H31	1.023164
N5	H32	1.003816
O6	C26	1.232392
O7	C16	1.233458
C8	C12	1.519440
C8	C15	1.511521
C8	H35	1.095557
C8	C25	1.507416
C9	C10	1.383250
C9	H36	1.082092
C9	C11	1.382209
C10	C12	1.389842
C10	H37	1.080842
C11	C13	1.382200
C12	C14	1.396063
C13	C14	1.384499
C13	H38	1.081283
C14	Cl39	1.731369
C15	C16	1.417836
C15	C17	1.378446
C16	N18	1.392882
C17	N19	1.369478
N18	H34	1.009555
N18	C20	1.350510
N19	C20	1.364270
N19	H28	1.008176
N21	C23	1.373099
N21	C22	1.363526
N21	H27	1.008220
C22	N24	1.351324
C23	C25	1.380314
N24	C26	1.392245
N24	H33	1.009473
C25	C26	1.424554

Total SCF energy

	Value	Units
Total Energy	-2773.32601138	Eh
Nuclear Repulsion	3222.30242279	Eh
Electronic Energy	-5995.62843417	Eh
One Electron Energy	-10224.44561806	Eh
Two Electron Energy	4228.81718389	Eh
Potential Energy	-5540.24773741	Eh
Kinetic Energy	2766.92172603	Eh
Virial Ratio	2.00231459

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.22949	-3.07352	0.15597
y	-12.34200	11.88362	-0.45838
z	-8.53710	8.22642	-0.31068
μ [Debye]			1.46228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2773.32601138	Eh
Final Single Point Energy	-2773.42473648
Nuclear Repulsion	3222.30242279	Eh

Report data

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