/Principal_dataset/3i 3i-f_dmso

Title:	/Principal_dataset/3i 3i-f_dmso
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328718
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C13H12N6O2S3
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

36
/Principal_dataset/3i 3i-f_dmso
S	4.205661	-4.273589	-2.039187
S	-5.764503	-1.381727	-1.338827
H	0.075454	3.596783	2.360724
N	1.234619	-0.352590	-1.981317
N	-1.997827	-3.104855	1.325050
O	0.833133	-3.608508	1.451719
O	-1.309416	0.630468	-1.533826
C	-0.099822	-1.047887	0.617004
C	1.577190	2.236781	1.492812
C	1.553342	0.922376	0.957538
C	0.352435	2.648621	1.921743
C	0.312232	0.356585	0.976013
S	-0.828414	1.438266	1.673102
C	-1.489588	-1.143550	0.030314
C	-1.962266	-0.245319	-0.958822
C	-2.342242	-2.145485	0.466030
N	-3.309052	-0.368124	-1.307101
N	-3.636031	-2.177414	0.017419
C	-4.170225	-1.295398	-0.856720
N	2.539966	-2.229277	-1.844359
C	2.986150	-3.391311	-1.320165
C	1.545787	-1.451722	-1.304505
N	2.361479	-3.771994	-0.192579
C	0.961930	-1.834376	-0.108304
C	1.336702	-3.081163	0.452652
H	2.974230	-1.931959	-2.708892
H	-4.246572	-2.917165	0.340251
H	1.643285	-0.193903	-2.889306
H	0.372129	0.152656	-1.751495
H	-1.011278	-3.298232	1.503235
H	-2.660193	-3.832523	1.548943
H	2.641226	-4.651734	0.221460
H	-3.655611	0.292636	-1.990560
H	-0.165517	-1.552762	1.586169
H	2.468282	2.849531	1.551626
H	2.428995	0.415030	0.574499

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	1.668117
S2	C19	1.667814
H3	C11	1.080941
N4	C22	1.327777
N4	H29	1.025661
N4	H28	1.008282
N5	C16	1.333015
N5	H30	1.020991
N5	H31	1.009137
O6	C25	1.236855
O7	C15	1.234441
C8	C14	1.511558
C8	C12	1.507056
C8	H34	1.094758
C8	C24	1.507300
C9	C11	1.361477
C9	H35	1.083036
C9	C10	1.419418
C10	H36	1.082075
C10	C12	1.364117
C11	S13	1.709148
C12	S13	1.719605
C14	C15	1.417263
C14	C16	1.385908
C15	N17	1.396500
C16	N18	1.369730
N17	H33	1.011841
N17	C19	1.343242
N18	C19	1.351826
N18	H27	1.012034
N20	C21	1.350623
N20	H26	1.012127
N20	C22	1.372744
C21	N23	1.344092
C22	C24	1.384995
N23	C25	1.394180
N23	H32	1.011746
C24	C25	1.417605

Solvation input


CPCM Dielectric	-0.05944986Eh
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	-2175.19240457	Eh
Nuclear Repulsion	2556.97579605	Eh
Electronic Energy	-4732.16820063	Eh
One Electron Energy	-8072.08114009	Eh
Two Electron Energy	3339.91293947	Eh
Potential Energy	-4344.23968404	Eh
Kinetic Energy	2169.04727946	Eh
Virial Ratio	2.00283310

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.27844	-4.11305	0.16539
y	3.67720	-3.62867	0.04853
z	2.80216	-2.60478	0.19738
μ [Debye]			0.66605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2175.19240457	Eh
Final Single Point Energy	-2175.24833001
CPCM Dielectric	-0.05944986	Eh
Nuclear Repulsion	2556.97579605	Eh

Report data

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