/Principal_dataset/3o 3o-f

Title:	/Principal_dataset/3o 3o-f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328569
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C13H18N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

41
/Principal_dataset/3o 3o-f
S	4.120420	-4.145781	-2.237676
S	-5.953618	-1.552376	-1.242184
N	1.033932	-0.314508	-2.069699
N	-2.078704	-3.195296	1.321892
O	0.693405	-3.713211	1.231659
O	-1.539036	0.517665	-1.599042
C	-0.239030	-1.108403	0.537148
C	0.123826	0.338395	0.916661
C	-1.642960	-1.239973	-0.007656
C	-2.162917	-0.356451	-0.991613
C	-2.466812	-2.245490	0.454605
N	-3.514891	-0.500028	-1.303157
N	-3.775274	-2.302453	0.046771
C	-4.363667	-1.433391	-0.822279
N	2.386492	-2.171711	-1.990977
C	2.878384	-3.345584	-1.506206
C	1.371046	-1.440186	-1.426662
N	2.239505	-3.780117	-0.398055
C	0.796023	-1.872031	-0.251668
C	1.192736	-3.139416	0.259099
H	2.838368	-1.850362	-2.832965
H	-4.389007	-3.022981	0.393894
H	1.419890	-0.139326	-2.980831
H	0.117015	0.110429	-1.869894
H	-1.076838	-3.394917	1.423280
H	-2.706863	-3.951055	1.530408
H	2.538384	-4.664959	-0.015177
H	-3.886481	0.147639	-1.982580
H	-0.261648	-1.629970	1.495287
H	0.254108	0.972719	0.041241
C	1.338075	0.510656	1.839528
H	-0.752808	0.734945	1.440186
C	2.683337	0.380869	1.133848
C	1.283204	-0.383671	3.070569
H	1.270175	1.548516	2.189598
H	2.901888	-0.654352	0.863768
H	3.490110	0.721662	1.787921
H	2.715264	0.981659	0.221496
H	1.439991	-1.435598	2.815449
H	0.320548	-0.303096	3.583947
H	2.063516	-0.104524	3.782789

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	C16	1.648641
S2	C14	1.648764
N3	H23	1.004895
N3	C17	1.339512
N3	H24	1.030160
N4	C11	1.343483
N4	H25	1.026579
N4	H26	1.004607
O5	C20	1.234684
O6	C10	1.233806
C7	C8	1.539129
C7	H29	1.091134
C7	C9	1.511668
C7	C19	1.508871
C8	H30	1.088899
C8	H32	1.095362
C8	C31	1.534848
C9	C11	1.379667
C9	C10	1.420964
C10	N12	1.394815
C11	N13	1.371731
N12	H28	1.009538
N12	C14	1.350123
N13	C14	1.362616
N13	H22	1.008129
N15	H21	1.008167
N15	C17	1.372848
N15	C16	1.361961
C16	N18	1.350920
C17	C19	1.377589
N18	H27	1.009391
N18	C20	1.392147
C19	C20	1.422859
C31	H35	1.097412
C31	C34	1.522594
C31	C33	1.524650
C33	H36	1.091966
C33	H37	1.093085
C33	H38	1.092865
C34	H41	1.092734
C34	H39	1.093718
C34	H40	1.093963

Total SCF energy

	Value	Units
Total Energy	-1779.68584665	Eh
Nuclear Repulsion	2448.87327899	Eh
Electronic Energy	-4228.55912564	Eh
One Electron Energy	-7307.24087285	Eh
Two Electron Energy	3078.68174721	Eh
Potential Energy	-3561.02689328	Eh
Kinetic Energy	1781.34104662	Eh
Virial Ratio	1.99907081

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.87298	-12.84550	0.02748
y	13.97409	-13.67977	0.29432
z	17.34769	-17.00452	0.34317
μ [Debye]			1.15126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1779.68584665	Eh
Final Single Point Energy	-1780.74200207
Nuclear Repulsion	2448.87327899	Eh

Report data

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