/Principal_dataset/3o 3o-f-anion

Title:	/Principal_dataset/3o 3o-f-anion
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328563
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C13H14N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

37
/Principal_dataset/3o 3o-f-anion
S	4.444603	-3.976808	-1.981191
S	-6.114561	-1.306489	-0.988079
N	1.070194	-0.334787	-2.060471
N	-2.137084	-3.119129	1.375161
O	0.781204	-3.652651	1.355076
O	-1.558422	0.545025	-1.639368
C	-0.270734	-1.148127	0.480514
C	0.105607	0.293258	0.876977
C	-1.696827	-1.218039	-0.064422
C	-2.266922	-0.311998	-1.021077
C	-2.570907	-2.168456	0.449357
N	-3.613761	-0.363322	-1.268730
N	-3.879672	-2.242374	0.150472
C	-4.352953	-1.295223	-0.676941
N	2.520531	-2.116758	-1.954748
C	2.981694	-3.200127	-1.308152
C	1.464492	-1.489433	-1.403265
N	2.433903	-3.729109	-0.217179
C	0.836984	-1.906508	-0.236923
C	1.333707	-3.129245	0.333554
H	1.395306	-0.353983	-3.014657
H	0.086227	-0.038225	-1.938492
H	-1.147727	-3.387950	1.327075
H	-2.778540	-3.897068	1.380556
H	-0.332102	-1.676475	1.434342
H	0.238263	0.919668	-0.006247
C	1.324813	0.455713	1.801918
H	-0.767848	0.701921	1.404663
C	2.669779	0.353377	1.088264
C	1.285807	-0.492361	2.996248
H	1.255057	1.485499	2.198173
H	2.870673	-0.669993	0.766328
H	3.485996	0.674778	1.754190
H	2.683923	0.973920	0.187918
H	1.382324	-1.534588	2.674872
H	0.335220	-0.405427	3.535624
H	2.103032	-0.268987	3.698318

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-4

Bond distances

Atom1	Atom2	Distance
S1	C16	1.787825
S2	C14	1.788909
N3	H21	1.008235
N3	C17	1.385856
N3	H22	1.034900
N4	C11	1.396100
N4	H23	1.026355
N4	H24	1.008307
O5	C20	1.273861
O6	C10	1.272299
C7	C8	1.541560
C7	H25	1.092111
C7	C9	1.528262
C7	C19	1.522136
C8	H26	1.090904
C8	H28	1.099264
C8	C27	1.538951
C9	C11	1.389704
C9	C10	1.435656
C10	N12	1.370380
C11	N13	1.344493
N12	C14	1.328555
N13	C14	1.343764
N15	C16	1.343297
N15	C17	1.346435
C16	N18	1.330458
C17	C19	1.388550
N18	C20	1.368786
C19	C20	1.437798
C27	C30	1.525382
C27	H31	1.105596
C27	C29	1.526011
C29	H33	1.101347
C29	H34	1.093571
C29	H32	1.091461
C30	H37	1.100298
C30	H35	1.094913
C30	H36	1.096403

Total SCF energy

	Value	Units
Total Energy	-1777.90843316	Eh
Nuclear Repulsion	2241.03261703	Eh
Electronic Energy	-4018.94105019	Eh
One Electron Energy	-6980.87020950	Eh
Two Electron Energy	2961.92915931	Eh
Potential Energy	-3550.60879390	Eh
Kinetic Energy	1772.70036074	Eh
Virial Ratio	2.00293793

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	13.73716	-11.54524	2.19192
y	14.64896	-11.50843	3.14053
z	18.26262	-14.62426	3.63836
μ [Debye]			13.42713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1777.90843316	Eh
Final Single Point Energy	-1777.97595208
Nuclear Repulsion	2241.03261703	Eh

Report data

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