/Principal_dataset/3l 3l-f-anion

Title:	/Principal_dataset/3l 3l-f-anion
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328643
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C14H8N6O4S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

34
/Principal_dataset/3l 3l-f-anion
S	4.135739	-2.466992	-3.763978
S	-5.813281	0.614174	-0.589361
C	-0.026735	0.184579	4.827865
N	0.218852	-3.764957	-1.003503
N	-0.966477	1.618209	-0.096972
O	1.560596	0.810029	-1.080735
O	-2.378440	-2.928553	-0.050787
C	-0.156904	-1.214643	0.248637
C	1.795400	0.278544	3.010407
C	1.750270	-0.088821	1.672536
C	0.543096	0.027631	3.549211
C	0.463878	-0.562401	1.429718
O	-0.251350	-0.486712	2.558035
C	-1.562734	-0.716935	-0.044654
C	-2.619859	-1.682450	-0.135872
C	-1.920580	0.614667	-0.183338
N	-3.901136	-1.242956	-0.306835
N	-3.184062	1.023799	-0.371127
C	-4.130924	0.065876	-0.403034
N	1.964362	-3.018859	-2.308196
C	2.794928	-2.026703	-2.681708
C	1.024579	-2.705433	-1.405784
N	2.678095	-0.757334	-2.299410
C	0.856808	-1.433112	-0.867421
C	1.691108	-0.408275	-1.420941
H	0.287626	-4.511259	-1.678111
H	-0.744664	-3.523187	-0.730637
H	-0.034377	1.361587	-0.461313
H	-1.338962	2.469203	-0.490996
H	-0.375009	-2.223340	0.639052
H	2.625539	0.699219	3.559246
H	2.504302	0.008120	0.910193
O	0.536301	0.597773	5.853035
H	-1.095947	-0.110616	4.860768

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	C21	1.778465
S2	C19	1.779234
C3	H34	1.109701
C3	C11	1.408650
C3	O33	1.240448
N4	H26	1.008361
N4	C22	1.390546
N4	H27	1.030180
N5	C16	1.387396
N5	H29	1.009054
N5	H28	1.033155
O6	C25	1.271628
O7	C15	1.272122
C8	C14	1.519898
C8	H30	1.103387
C8	C24	1.523459
C8	C12	1.485174
C9	C11	1.386193
C9	H31	1.080427
C9	C10	1.388126
C10	H32	1.076628
C10	C12	1.392136
C11	O13	1.370446
C12	O13	1.338051
C14	C15	1.434592
C14	C16	1.385803
C15	N17	1.365304
C16	N18	1.341283
N17	C19	1.332328
N18	C19	1.347287
N20	C21	1.346746
N20	C22	1.340065
C21	N23	1.330827
C22	C24	1.391683
N23	C25	1.366636
C24	C25	1.432736

Total SCF energy

	Value	Units
Total Energy	-1962.75599916	Eh
Nuclear Repulsion	2557.45746435	Eh
Electronic Energy	-4520.21346350	Eh
One Electron Energy	-7869.94510131	Eh
Two Electron Energy	3349.73163781	Eh
Potential Energy	-3919.71431542	Eh
Kinetic Energy	1956.95831626	Eh
Virial Ratio	2.00296260

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-4

Dipole moment

	NUC	ELEC	TOTAL
x	3.66281	-1.39976	2.26305
y	0.33548	0.15039	0.48587
z	6.68277	-1.24842	5.43435
μ [Debye]			15.01376

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1962.75599916	Eh
Final Single Point Energy	-1962.8200321
Nuclear Repulsion	2557.45746435	Eh

Report data

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