/Principal_dataset/3o 3o-f_water

Title:	/Principal_dataset/3o 3o-f_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328558
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_water
S	4.022544	-4.150713	-2.453792
S	-5.911651	-1.630463	-1.217964
N	0.824805	-0.423909	-2.225406
N	-1.927164	-3.269910	1.159280
O	0.981664	-3.560673	1.340077
O	-1.624329	0.709364	-1.424682
C	-0.184628	-1.068739	0.515590
C	0.243389	0.372641	0.842204
C	-1.600886	-1.191037	-0.003868
C	-2.188153	-0.260972	-0.886563
C	-2.369311	-2.276348	0.389540
N	-3.534184	-0.451174	-1.196636
N	-3.679694	-2.369505	-0.002906
C	-4.310052	-1.468986	-0.788195
N	2.244990	-2.213115	-2.165683
C	2.814222	-3.326414	-1.655519
C	1.262817	-1.479879	-1.546836
N	2.318609	-3.711455	-0.465931
C	0.812956	-1.861121	-0.295224
C	1.330606	-3.051581	0.258804
H	2.579717	-1.910386	-3.071957
H	-4.227043	-3.164273	0.301362
H	1.163656	-0.253228	-3.158916
H	-0.000004	0.089121	-1.908358
H	-0.931943	-3.373503	1.346974
H	-2.528834	-4.054269	1.356634
H	2.695757	-4.553896	-0.051887
H	-3.950594	0.232979	-1.814467
H	-0.200033	-1.569177	1.485287
H	0.539309	0.917869	-0.053593
C	1.364265	0.518100	1.877674
H	-0.640305	0.886097	1.233947
C	2.731622	0.062162	1.384338
C	1.028160	-0.127795	3.214085
H	1.435271	1.599139	2.051110
H	2.805237	-1.026449	1.330088
H	3.514201	0.405780	2.067054
H	2.954103	0.463543	0.391466
H	1.038338	-1.219985	3.150873
H	0.040434	0.178761	3.571033
H	1.761225	0.157340	3.973681

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	1.666359
S2	C14	1.666102
N3	H23	1.007667
N3	C17	1.329430
N3	H24	1.021777
N4	C11	1.332351
N4	H25	1.018050
N4	H26	1.008055
O5	C20	1.245025
O6	C10	1.244597
C7	C19	1.510120
C7	C8	1.538653
C7	H29	1.091324
C7	C9	1.513466
C8	H30	1.089630
C8	H32	1.094539
C8	C31	1.532879
C9	C11	1.386776
C9	C10	1.410338
C10	N12	1.394318
C11	N13	1.371056
N12	H28	1.011522
N12	C14	1.343405
N13	H22	1.011843
N13	C14	1.350912
N15	H21	1.012433
N15	C17	1.373052
N15	C16	1.350454
C16	N18	1.344994
C17	C19	1.383565
N18	C20	1.391698
N18	H27	1.011622
C19	C20	1.411419
C31	H35	1.097163
C31	C34	1.521887
C31	C33	1.523458
C33	H36	1.092445
C33	H38	1.093800
C33	H37	1.093894
C34	H41	1.093468
C34	H39	1.094065
C34	H40	1.094071

Solvation input


CPCM Dielectric	-0.06019786Eh
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	-1779.72909288	Eh
Nuclear Repulsion	2448.87327899	Eh
Electronic Energy	-4228.60237186	Eh
One Electron Energy	-7306.29804517	Eh
Two Electron Energy	3077.69567331	Eh
Potential Energy	-3560.99322061	Eh
Kinetic Energy	1781.26412774	Eh
Virial Ratio	1.99913823

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.53493	-12.58680	-0.05186
y	13.62949	-13.42227	0.20722
z	17.98928	-17.72363	0.26565
μ [Debye]			0.86645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1779.72909288	Eh
Final Single Point Energy	-1780.78399945
CPCM Dielectric	-0.06019786	Eh
Nuclear Repulsion	2448.87327899	Eh

Report data

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