/Principal_dataset/3b 3b-f_water

Title:	/Principal_dataset/3b 3b-f_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328884
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_water
S	4.185946	-4.096493	-2.081001
S	-5.734949	-1.511659	-1.408619
H	1.182486	3.895620	2.496629
N	1.063969	-0.303521	-1.915497
N	-1.953862	-3.218785	1.235871
O	0.962523	-3.531929	1.564221
O	-1.422235	0.787297	-1.269226
C	-0.142775	-1.031970	0.716813
C	1.887611	2.093419	1.563180
C	1.549172	0.834394	1.082482
C	0.920113	2.911965	2.123845
C	0.239058	0.376697	1.147142
C	-0.389744	2.455801	2.207654
C	-0.723863	1.201008	1.726376
C	-1.519245	-1.142795	0.102942
C	-2.032572	-0.188993	-0.801256
C	-2.325746	-2.218713	0.438935
N	-3.354447	-0.358380	-1.205926
N	-3.602971	-2.292290	-0.050695
C	-4.167115	-1.373568	-0.866265
N	2.442427	-2.125647	-1.834017
C	2.961254	-3.263144	-1.320902
C	1.443903	-1.386945	-1.251351
N	2.402938	-3.661039	-0.163210
C	0.920557	-1.790320	-0.033989
C	1.386870	-3.001735	0.522151
H	2.829076	-1.812473	-2.715666
H	-4.178720	-3.085155	0.201631
H	1.454842	-0.106870	-2.823211
H	0.237208	0.220011	-1.618341
H	-0.974922	-3.343847	1.482897
H	-2.582403	-3.991289	1.395035
H	2.741439	-4.520550	0.249596
H	-3.721377	0.339356	-1.840063
H	-0.210480	-1.563982	1.671222
H	2.915910	2.431398	1.496913
H	2.321890	0.204123	0.657967
H	-1.156382	3.081994	2.650605
H	-1.750414	0.856979	1.797488

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	1.664960
S2	C20	1.664728
H3	C11	1.084152
N4	H30	1.022703
N4	C23	1.326366
N4	H29	1.007670
N5	C17	1.331746
N5	H31	1.017343
N5	H32	1.008543
O6	C26	1.243819
O7	C16	1.242839
C8	C15	1.511221
C8	H35	1.094768
C8	C12	1.521618
C8	C25	1.506477
C9	H36	1.084445
C9	C11	1.385790
C9	C10	1.389516
C10	C12	1.389268
C10	H37	1.083765
C11	C13	1.389545
C12	C14	1.393635
C13	C14	1.384836
C13	H38	1.084462
C14	H39	1.084998
C15	C16	1.410963
C15	C17	1.385978
C16	N18	1.392768
C17	N19	1.369838
N18	H34	1.011733
N18	C20	1.344026
N19	C20	1.351837
N19	H28	1.011825
N21	C23	1.371944
N21	C22	1.351432
N21	H27	1.012364
C22	N24	1.345469
C23	C25	1.385126
N24	C26	1.391688
N24	H33	1.011806
C25	C26	1.412185

Solvation input


CPCM Dielectric	-0.07099336Eh
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

Total SCF energy

	Value	Units
Total Energy	-1854.37733518	Eh
Nuclear Repulsion	2505.49820898	Eh
Electronic Energy	-4359.87554417	Eh
One Electron Energy	-7521.61331032	Eh
Two Electron Energy	3161.73776615	Eh
Potential Energy	-3702.52383758	Eh
Kinetic Energy	1848.14650240	Eh
Virial Ratio	2.00337140

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.68941	-2.92337	-0.23396
y	9.43692	-9.54840	-0.11148
z	7.28295	-7.15375	0.12920
μ [Debye]			0.73604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1854.37733518	Eh
Final Single Point Energy	-1854.53350006
CPCM Dielectric	-0.07099336	Eh
Nuclear Repulsion	2505.49820898	Eh

Report data

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