/Principal_dataset/3g 3g-f_water

Title:	/Principal_dataset/3g 3g-f_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328758
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H13ClN6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3g 3g-f_water
S	4.081134	-4.246775	-1.976230
S	-5.617892	-1.500040	-1.681949
H	1.197669	3.955048	2.419369
N	0.911897	-0.492994	-1.972181
N	-1.915592	-3.278526	1.019067
O	1.046882	-3.399658	1.777192
O	-1.403193	0.927763	-1.130740
C	-0.163201	-1.018827	0.763055
C	1.799764	2.223583	1.291927
C	1.443154	0.953595	0.867587
C	0.933475	2.959049	2.084205
C	0.220181	0.381499	1.203121
C	-0.276228	2.403656	2.466676
C	-0.611957	1.130734	2.036069
C	-1.495107	-1.117877	0.053760
C	-2.001907	-0.106191	-0.785156
C	-2.276795	-2.240532	0.269191
N	-3.293504	-0.287992	-1.273093
N	-3.520690	-2.321443	-0.295973
C	-4.081475	-1.355964	-1.058583
N	2.324771	-2.279458	-1.803252
C	2.892272	-3.359729	-1.221332
C	1.355657	-1.497477	-1.228065
N	2.412619	-3.653836	0.001160
C	0.916863	-1.790708	0.052299
C	1.423659	-2.950419	0.682127
H	2.655856	-2.042225	-2.730071
H	-4.080780	-3.147793	-0.130086
H	1.278339	-0.347542	-2.899460
H	0.187714	0.139694	-1.633560
H	-0.980132	-3.352376	1.401779
H	-2.534450	-4.067317	1.125860
H	2.784694	-4.472324	0.465268
H	-3.659441	0.449551	-1.860928
H	-0.295712	-1.551676	1.711114
H	2.759381	2.635307	1.002019
H	2.140324	0.389288	0.261761
H	-0.958089	2.947592	3.108562
Cl	-2.110264	0.470282	2.617858

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	1.664366
S2	C20	1.664308
H3	C11	1.083581
N4	H30	1.019509
N4	C23	1.326506
N4	H29	1.007612
N5	C17	1.330494
N5	H31	1.013414
N5	H32	1.008257
O6	C26	1.242153
O7	C16	1.243763
C8	C15	1.512245
C8	H35	1.095583
C8	C12	1.517087
C8	C25	1.505826
C9	H36	1.083710
C9	C11	1.385305
C9	C10	1.385678
C10	H37	1.082365
C10	C12	1.391237
C11	C13	1.384965
C12	C14	1.395568
C13	C14	1.385087
C13	H38	1.082967
C14	Cl39	1.737699
C15	C16	1.408593
C15	C17	1.384847
C16	N18	1.392608
C17	N19	1.368661
N18	H34	1.011647
N18	C20	1.344424
N19	H28	1.011965
N19	C20	1.352111
N21	C23	1.371684
N21	C22	1.351915
N21	H27	1.012369
C22	N24	1.345754
C23	C25	1.384867
N24	C26	1.391601
N24	H33	1.011810
C25	C26	1.413667

Solvation input


CPCM Dielectric	-0.07443495Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	1.5200
C	1.8500
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-2313.93870395	Eh
Nuclear Repulsion	2887.67581937	Eh
Electronic Energy	-5201.61452332	Eh
One Electron Energy	-8920.88351662	Eh
Two Electron Energy	3719.26899330	Eh
Potential Energy	-4621.45198734	Eh
Kinetic Energy	2307.51328339	Eh
Virial Ratio	2.00278456

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.87379	-7.43309	0.44070
y	3.51508	-3.59561	-0.08053
z	-1.78023	1.30653	-0.47369
μ [Debye]			1.65721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2313.93870395	Eh
Final Single Point Energy	-2314.00254118
CPCM Dielectric	-0.07443495	Eh
Nuclear Repulsion	2887.67581937	Eh

Report data

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