/Principal_dataset/3j 3j-f_water

Title:	/Principal_dataset/3j 3j-f_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328691
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C13H12N6O2S3
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

36
/Principal_dataset/3j 3j-f_water
S	4.216894	-4.147149	-2.022031
S	-5.796633	-1.492433	-1.352826
N	1.164327	-0.293909	-1.951766
N	-2.012253	-3.102292	1.347167
O	0.857867	-3.549780	1.492439
O	-1.411853	0.656227	-1.507470
C	-0.151513	-1.013065	0.635072
C	1.732443	2.117556	1.520333
C	1.612905	0.834399	1.077486
S	0.204445	2.803922	1.839255
C	0.261398	0.399562	0.989372
C	-0.608004	1.376546	1.382932
C	-1.540583	-1.130468	0.051694
C	-2.039561	-0.248074	-0.932253
C	-2.371707	-2.152368	0.484293
N	-3.375691	-0.407316	-1.294546
N	-3.662325	-2.222332	0.029980
C	-4.214292	-1.359674	-0.852259
N	2.507234	-2.142024	-1.825567
C	2.978897	-3.296120	-1.304329
C	1.493947	-1.392627	-1.283621
N	2.361800	-3.694546	-0.177052
C	0.907784	-1.799091	-0.096987
C	1.329660	-3.021882	0.469686
H	2.935350	-1.831762	-2.688596
H	-4.252964	-2.978207	0.351648
H	1.589368	-0.109519	-2.846818
H	0.292309	0.191573	-1.723524
H	-1.025119	-3.263708	1.541812
H	-2.658297	-3.847557	1.558876
H	2.667053	-4.563074	0.242994
H	-3.731066	0.242797	-1.983618
H	-0.204874	-1.509152	1.608729
H	2.635204	2.691449	1.671559
H	2.462923	0.216024	0.818783
H	-1.686942	1.333765	1.421723

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	C20	1.664927
S2	C18	1.664931
N3	C21	1.327497
N3	H28	1.023818
N3	H27	1.007858
N4	C15	1.332709
N4	H29	1.019007
N4	H30	1.008768
O5	C24	1.243901
O6	C14	1.242036
C7	C11	1.513783
C7	C13	1.511168
C7	H33	1.094056
C7	C23	1.508595
C8	H34	1.080370
C8	C9	1.362679
C8	S10	1.705165
C9	C11	1.422469
C9	H35	1.082518
S10	C12	1.704613
C11	C12	1.365740
C12	H36	1.080482
C13	C14	1.412710
C13	C15	1.386430
C14	N16	1.393506
C15	N17	1.370033
N16	H32	1.011810
N16	C18	1.343821
N17	C18	1.351737
N17	H26	1.011767
N19	C20	1.351330
N19	H25	1.012109
N19	C21	1.371879
C20	N22	1.345476
C21	C23	1.384522
N22	C24	1.391424
N22	H31	1.011909
C23	C24	1.412202

Solvation input


CPCM Dielectric	-0.07391674Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
N	1.8900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2175.11071964	Eh
Nuclear Repulsion	2512.07413118	Eh
Electronic Energy	-4687.18485082	Eh
One Electron Energy	-7982.25669091	Eh
Two Electron Energy	3295.07184009	Eh
Potential Energy	-4343.26478498	Eh
Kinetic Energy	2168.15406534	Eh
Virial Ratio	2.00320856

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.15466	-2.15220	0.00246
y	0.52336	-0.73054	-0.20717
z	2.30153	-2.10894	0.19259
μ [Debye]			0.71901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2175.11071964	Eh
Final Single Point Energy	-2175.24035554
CPCM Dielectric	-0.07391674	Eh
Nuclear Repulsion	2512.07413118	Eh

Report data

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