/Principal_dataset/3g 3g-f

Title:	/Principal_dataset/3g 3g-f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328748
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H13ClN6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3g 3g-f
S	4.183558	-4.175808	-1.978671
S	-5.682027	-1.467088	-1.524015
H	1.123504	3.960100	2.394023
N	1.081980	-0.358602	-1.923752
N	-1.965891	-3.221242	1.190115
O	0.843039	-3.576039	1.550771
O	-1.331453	0.766764	-1.309131
C	-0.147948	-1.039012	0.729638
C	1.780612	2.217652	1.317820
C	1.443973	0.944622	0.890767
C	0.877672	2.959553	2.058954
C	0.207934	0.371606	1.169819
C	-0.343473	2.402175	2.392870
C	-0.659108	1.123289	1.965136
C	-1.491394	-1.163615	0.048298
C	-1.970131	-0.189952	-0.864580
C	-2.312243	-2.224495	0.364656
N	-3.289269	-0.337592	-1.288660
N	-3.578785	-2.281414	-0.153852
C	-4.133831	-1.342119	-0.972079
N	2.447657	-2.198962	-1.785926
C	2.967231	-3.338276	-1.247548
C	1.456147	-1.431902	-1.224734
N	2.378561	-3.704528	-0.088145
C	0.936065	-1.792292	0.001888
C	1.342948	-3.037167	0.561436
H	2.864917	-1.928990	-2.663074
H	-4.189959	-3.052364	0.066127
H	1.449133	-0.204372	-2.845407
H	0.256602	0.191396	-1.641247
H	-0.987006	-3.364816	1.450810
H	-2.602408	-3.978295	1.360997
H	2.689287	-4.569324	0.329572
H	-3.639269	0.373045	-1.914400
H	-0.250541	-1.578726	1.677364
H	2.753311	2.625909	1.070415
H	2.168624	0.374278	0.326720
H	-1.056550	2.944356	3.000605
Cl	-2.164460	0.467376	2.523540

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	1.647863
S2	C20	1.648381
H3	C11	1.083420
N4	C23	1.334391
N4	H29	1.004010
N4	H30	1.031288
N5	C17	1.339719
N5	H31	1.023128
N5	H32	1.003735
O6	C26	1.232508
O7	C16	1.233224
C8	C12	1.519952
C8	C15	1.511488
C8	H35	1.095446
C8	C25	1.507360
C9	C10	1.384307
C9	H36	1.083525
C9	C11	1.383834
C10	C12	1.390687
C10	H37	1.081000
C11	C13	1.383244
C12	C14	1.396180
C13	C14	1.384966
C13	H38	1.082488
C14	Cl39	1.734394
C15	C16	1.417940
C15	C17	1.378166
C16	N18	1.393473
C17	N19	1.369751
N18	H34	1.009483
N18	C20	1.350031
N19	C20	1.363762
N19	H28	1.008111
N21	C23	1.373466
N21	C22	1.363028
N21	H27	1.008156
C22	N24	1.350884
C23	C25	1.380206
N24	C26	1.392774
N24	H33	1.009411
C25	C26	1.424206

Total SCF energy

	Value	Units
Total Energy	-2313.88947768	Eh
Nuclear Repulsion	2887.68898513	Eh
Electronic Energy	-5201.57846282	Eh
One Electron Energy	-8921.67545185	Eh
Two Electron Energy	3720.09698904	Eh
Potential Energy	-4621.38852901	Eh
Kinetic Energy	2307.49905132	Eh
Virial Ratio	2.00276942

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.07764	-7.71687	0.36078
y	3.77436	-3.53881	0.23555
z	-1.20736	1.14352	-0.06384
μ [Debye]			1.10713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2313.88947768	Eh
Final Single Point Energy	-2313.95534183
Nuclear Repulsion	2887.68898513	Eh

Report data

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