/Principal_dataset/3b 3b-f_dmso

Title:	/Principal_dataset/3b 3b-f_dmso
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328869
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H14N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3b 3b-f_dmso
S	4.215055	-4.071363	-2.108057
S	-5.769560	-1.509504	-1.326190
H	1.163408	3.891195	2.496575
N	1.138880	-0.234558	-1.878754
N	-1.966369	-3.185330	1.319482
O	0.885574	-3.602396	1.456405
O	-1.407957	0.704625	-1.357389
C	-0.136234	-1.040400	0.698926
C	1.887610	2.068798	1.616661
C	1.554389	0.810988	1.130509
C	0.905445	2.907341	2.120293
C	0.235835	0.371058	1.132870
C	-0.412677	2.469722	2.143133
C	-0.741125	1.214964	1.656186
C	-1.519294	-1.160925	0.103104
C	-2.024423	-0.232682	-0.839875
C	-2.337855	-2.208424	0.490066
N	-3.360081	-0.397689	-1.213022
N	-3.625819	-2.274383	0.026065
C	-4.186038	-1.379288	-0.816578
N	2.487571	-2.087053	-1.834796
C	2.977539	-3.248162	-1.349436
C	1.484270	-1.353901	-1.251978
N	2.382058	-3.680050	-0.224673
C	0.928380	-1.788180	-0.061065
C	1.350769	-3.036662	0.459510
H	2.899324	-1.749900	-2.696104
H	-4.210007	-3.048512	0.314824
H	1.535108	-0.025295	-2.781923
H	0.269905	0.244052	-1.617845
H	-0.975275	-3.347891	1.501128
H	-2.600975	-3.947619	1.504545
H	2.698083	-4.560331	0.161131
H	-3.727175	0.279045	-1.869362
H	-0.188247	-1.578029	1.651583
H	2.923343	2.390889	1.599451
H	2.338219	0.165317	0.752577
H	-1.191629	3.110630	2.542306
H	-1.775053	0.887871	1.682077

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	1.668716
S2	C20	1.668593
H3	C11	1.084482
N4	C23	1.328560
N4	H29	1.008217
N4	H30	1.025797
N5	C17	1.334271
N5	H31	1.020632
N5	H32	1.008988
O6	C26	1.237037
O7	C16	1.235474
C8	C12	1.522812
C8	C15	1.510756
C8	H35	1.095128
C8	C25	1.506706
C9	C10	1.389052
C9	H36	1.084796
C9	C11	1.386163
C10	C12	1.390010
C10	H37	1.083565
C11	C13	1.389056
C12	C14	1.393014
C13	C14	1.385429
C13	H38	1.084836
C14	H39	1.084743
C15	C16	1.416333
C15	C17	1.384571
C16	N18	1.396585
C17	N19	1.370583
N18	H34	1.011686
N18	C20	1.342725
N19	C20	1.350958
N19	H28	1.011896
N21	C23	1.372517
N21	C22	1.350488
N21	H27	1.012455
C22	N24	1.343956
C23	C25	1.384155
N24	C26	1.394852
N24	H33	1.011737
C25	C26	1.417081

Solvation input


CPCM Dielectric	-0.06051385Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	2.2940
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1854.38626797	Eh
Nuclear Repulsion	2505.49820898	Eh
Electronic Energy	-4359.88447696	Eh
One Electron Energy	-7521.56052033	Eh
Two Electron Energy	3161.67604337	Eh
Potential Energy	-3702.53171575	Eh
Kinetic Energy	1848.14544778	Eh
Virial Ratio	2.00337680

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.76490	-2.89439	-0.12949
y	9.57012	-9.47789	0.09223
z	7.44177	-7.09517	0.34659
μ [Debye]			0.96922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1854.38626797	Eh
Final Single Point Energy	-1854.54153427
CPCM Dielectric	-0.06051385	Eh
Nuclear Repulsion	2505.49820898	Eh

Report data

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