/Principal_dataset/3a 3a-f_dmso

Title:	/Principal_dataset/3a 3a-f_dmso
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328905
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/3a 3a-f_dmso
S	4.213357	-4.078029	-2.115134
S	-5.772321	-1.519066	-1.335159
Cl	1.312177	4.448956	2.694988
N	1.134526	-0.243721	-1.876601
N	-1.971897	-3.206984	1.306527
O	0.880372	-3.621834	1.447882
O	-1.411276	0.697317	-1.347985
C	-0.141657	-1.059227	0.696369
C	1.891566	2.046691	1.607564
C	1.549131	0.790701	1.127383
C	0.898067	2.871032	2.102118
C	0.231531	0.351014	1.129719
C	-0.422872	2.454255	2.134601
C	-0.743138	1.198065	1.650252
C	-1.524685	-1.176521	0.100476
C	-2.028902	-0.243547	-0.837913
C	-2.343100	-2.226532	0.481732
N	-3.363609	-0.406839	-1.213742
N	-3.630125	-2.290293	0.015582
C	-4.189716	-1.390940	-0.823262
N	2.483986	-2.096024	-1.838092
C	2.974606	-3.258242	-1.355495
C	1.479892	-1.365416	-1.253990
N	2.378488	-3.694095	-0.232375
C	0.923742	-1.804084	-0.064746
C	1.346411	-3.053718	0.452921
H	2.896112	-1.756018	-2.698157
H	-4.214601	-3.065978	0.299685
H	1.532814	-0.029904	-2.777844
H	0.264751	0.233452	-1.615762
H	-0.981059	-3.369543	1.489606
H	-2.606549	-3.970071	1.488343
H	2.695217	-4.575225	0.150962
H	-3.730350	0.273306	-1.866771
H	-0.193436	-1.597626	1.648788
H	2.923504	2.375819	1.593694
H	2.336163	0.147075	0.753788
H	-1.193814	3.102974	2.532512
H	-1.778336	0.876791	1.679901

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	1.668414
S2	C20	1.668261
Cl3	C11	1.735749
N4	C23	1.328579
N4	H29	1.008261
N4	H30	1.025787
N5	C17	1.333928
N5	H31	1.020639
N5	H32	1.009030
O6	C26	1.236889
O7	C16	1.235662
C8	C12	1.521789
C8	C15	1.510501
C8	H35	1.095288
C8	C25	1.506381
C9	C10	1.387569
C9	H36	1.083242
C9	C11	1.382448
C10	C12	1.389028
C10	H37	1.083165
C11	C13	1.385510
C12	C14	1.392275
C13	C14	1.383899
C13	H38	1.083292
C14	H39	1.084311
C15	C16	1.416068
C15	C17	1.384804
C16	N18	1.396193
C17	N19	1.370326
N18	H34	1.011703
N18	C20	1.342901
N19	C20	1.351161
N19	H28	1.011936
N21	C23	1.372286
N21	C22	1.350688
N21	H27	1.012504
C22	N24	1.344144
C23	C25	1.384209
N24	C26	1.394595
N24	H33	1.011758
C25	C26	1.417114

Solvation input


CPCM Dielectric	-0.06015204Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
Cl	2.3800
N	1.8900
O	2.2940
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2313.95383861	Eh
Nuclear Repulsion	2781.23276414	Eh
Electronic Energy	-5095.18660275	Eh
One Electron Energy	-8707.14394113	Eh
Two Electron Energy	3611.95733839	Eh
Potential Energy	-4621.40615606	Eh
Kinetic Energy	2307.45231745	Eh
Virial Ratio	2.00281762

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.15491	1.78082	-0.37410
y	-8.13602	7.30774	-0.82829
z	-1.58981	1.58163	-0.00818
μ [Debye]			2.31020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2313.95383861	Eh
Final Single Point Energy	-2314.01325937
CPCM Dielectric	-0.06015204	Eh
Nuclear Repulsion	2781.23276414	Eh

Report data

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