/Principal_dataset/3l 3l-f_dmso

Title:	/Principal_dataset/3l 3l-f_dmso
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328638
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C14H12N6O4S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

38
/Principal_dataset/3l 3l-f_dmso
S	4.141519	-4.366707	-2.060253
S	-5.712199	-1.245855	-1.277266
C	-0.670652	3.395677	2.368840
N	1.220403	-0.408259	-2.002493
N	-1.956200	-3.082546	1.327950
O	0.882277	-3.579332	1.513256
O	-1.241211	0.751669	-1.383937
C	-0.038621	-1.029221	0.646361
C	1.445963	2.275402	1.404048
C	1.627411	0.983925	0.870468
C	0.134107	2.359197	1.780676
C	0.411921	0.362523	0.949904
O	-0.490875	1.177186	1.507463
C	-1.436440	-1.095306	0.081396
C	-1.905437	-0.148088	-0.858416
C	-2.294314	-2.099216	0.495221
N	-3.250563	-0.249858	-1.213531
N	-3.588789	-2.104505	0.047529
C	-4.117080	-1.188289	-0.794948
N	2.507747	-2.297050	-1.862640
C	2.956239	-3.453237	-1.325369
C	1.542891	-1.493294	-1.309450
N	2.362728	-3.801047	-0.169938
C	0.995080	-1.843272	-0.086840
C	1.367496	-3.083193	0.490191
H	2.919058	-2.025005	-2.746605
H	-4.206487	-2.847985	0.347721
H	1.615415	-0.260373	-2.918237
H	0.399430	0.144442	-1.738832
H	-0.973625	-3.274278	1.524768
H	-2.624877	-3.806104	1.545688
H	2.645337	-4.674895	0.254647
H	-3.595711	0.440503	-1.867842
H	-0.093733	-1.501058	1.635591
H	2.183631	3.057505	1.499950
H	2.535921	0.561988	0.472544
O	-0.257344	4.500476	2.665745
H	-1.727516	3.114111	2.538880

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	C21	1.667144
S2	C19	1.667438
C3	C11	1.438007
C3	H38	1.106867
C3	O37	1.216370
N4	C22	1.327256
N4	H28	1.008212
N4	H29	1.024203
N5	C16	1.332177
N5	H30	1.020271
N5	H31	1.008997
O6	C25	1.236225
O7	C15	1.235691
C8	C14	1.509122
C8	H34	1.097380
C8	C12	1.494014
C8	C24	1.506254
C9	C11	1.367420
C9	C10	1.409093
C9	H35	1.079369
C10	C12	1.367431
C10	H36	1.077852
C11	O13	1.364697
C12	O13	1.337755
C14	C15	1.414364
C14	C16	1.383848
C15	N17	1.394929
C16	N18	1.369716
N17	H33	1.011854
N17	C19	1.344141
N18	C19	1.352150
N18	H27	1.012141
N20	C22	1.372221
N20	C21	1.351508
N20	H26	1.012215
C21	N23	1.344711
C22	C24	1.384687
N23	C25	1.393403
N23	H32	1.011806
C24	C25	1.417414

Solvation input


CPCM Dielectric	-0.06584856Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
C	1.8500
N	1.8900
O	2.2940
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1965.54678162	Eh
Nuclear Repulsion	2668.29620025	Eh
Electronic Energy	-4633.84298187	Eh
One Electron Energy	-7999.86243017	Eh
Two Electron Energy	3366.01944830	Eh
Potential Energy	-3924.80099822	Eh
Kinetic Energy	1959.25421660	Eh
Virial Ratio	2.00321171

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.21754	-1.93482	0.28271
y	0.84677	-2.80294	-1.95617
z	1.66816	-2.32234	-0.65418
μ [Debye]			5.29187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.54678162	Eh
Final Single Point Energy	-1965.60240164
CPCM Dielectric	-0.06584856	Eh
Nuclear Repulsion	2668.29620025	Eh

Report data

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