/Principal_dataset/3k 3k-f_dmso

Title:	/Principal_dataset/3k 3k-f_dmso
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328660
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C13H12N6O3S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

36
/Principal_dataset/3k 3k-f_dmso
S	4.142183	-4.376814	-2.053665
S	-5.710295	-1.238941	-1.306228
H	-0.490770	3.101793	2.283852
N	1.228425	-0.413095	-1.999160
N	-1.963415	-3.078916	1.309605
O	0.870368	-3.592248	1.507890
O	-1.237876	0.750964	-1.410137
C	-0.040581	-1.030165	0.645246
C	1.415303	2.291988	1.439145
C	1.611446	0.994009	0.874953
C	0.119246	2.342322	1.820545
C	0.415330	0.360584	0.952796
O	-0.497748	1.170296	1.537835
C	-1.433178	-1.094229	0.062442
C	-1.899776	-0.146533	-0.879545
C	-2.295544	-2.095219	0.473030
N	-3.246667	-0.246624	-1.235331
N	-3.589647	-2.100528	0.022273
C	-4.115117	-1.183611	-0.820073
N	2.512783	-2.302966	-1.856443
C	2.956386	-3.460985	-1.320510
C	1.547854	-1.497552	-1.304028
N	2.358351	-3.809123	-0.168182
C	0.994526	-1.847367	-0.083646
C	1.361093	-3.090390	0.489810
H	2.928074	-2.029521	-2.738003
H	-4.208492	-2.843302	0.321486
H	1.620886	-0.269712	-2.916576
H	0.413895	0.146892	-1.730533
H	-0.981719	-3.274909	1.507039
H	-2.634116	-3.802222	1.521385
H	2.636303	-4.684854	0.255401
H	-3.588835	0.444310	-1.890493
H	-0.111654	-1.510743	1.628039
H	2.145298	3.080826	1.540383
H	2.523350	0.593754	0.461738

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	1.668045
S2	C19	1.668533
H3	C11	1.078689
N4	H29	1.024307
N4	H28	1.008086
N4	C22	1.327136
N5	C16	1.333352
N5	H30	1.020353
N5	H31	1.008892
O6	C25	1.236592
O7	C15	1.234966
C8	C14	1.510990
C8	H34	1.096307
C8	C24	1.506834
C8	C12	1.495535
C9	C10	1.428823
C9	H35	1.079540
C9	C11	1.351948
C10	C12	1.355721
C10	H36	1.078202
C11	O13	1.354345
C12	O13	1.353372
C14	C15	1.415338
C14	C16	1.383560
C15	N17	1.396681
C16	N18	1.370370
N17	H33	1.011784
N17	C19	1.343350
N18	C19	1.351445
N18	H27	1.012033
N20	C21	1.350931
N20	H26	1.012120
N20	C22	1.372932
C21	N23	1.344138
C22	C24	1.384874
N23	C25	1.394293
N23	H32	1.011724
C24	C25	1.417155

Solvation input


CPCM Dielectric	-0.05983029Eh
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	-1852.28835492	Eh
Nuclear Repulsion	2401.64597556	Eh
Electronic Energy	-4253.93433048	Eh
One Electron Energy	-7314.89334606	Eh
Two Electron Energy	3060.95901558	Eh
Potential Energy	-3698.72111253	Eh
Kinetic Energy	1846.43275761	Eh
Virial Ratio	2.00317130

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16455	-2.98051	0.18404
y	5.14772	-5.05247	0.09525
z	3.67359	-3.51941	0.15418
μ [Debye]			0.65652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1852.28835492	Eh
Final Single Point Energy	-1852.34104846
CPCM Dielectric	-0.05983029	Eh
Nuclear Repulsion	2401.64597556	Eh

Report data

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