/Principal_dataset/3c 3c-f

Title:	/Principal_dataset/3c 3c-f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328866
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H13FN6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3c 3c-f
S	4.221287	-4.020853	-2.150040
S	-5.788332	-1.555743	-1.256842
F	1.225370	4.082361	2.565093
N	1.198480	-0.147838	-1.833107
N	-1.973920	-3.172334	1.412383
O	0.793638	-3.666847	1.327580
O	-1.401503	0.596295	-1.428428
C	-0.138846	-1.052670	0.693775
C	1.904809	2.011671	1.697318
C	1.556810	0.761053	1.211024
C	0.901828	2.868225	2.099081
C	0.228428	0.363566	1.119072
C	-0.428124	2.505114	2.035700
C	-0.752328	1.250982	1.547755
C	-1.529494	-1.192847	0.122906
C	-2.028874	-0.301855	-0.867739
C	-2.350283	-2.217317	0.546953
N	-3.367867	-0.462744	-1.223725
N	-3.642563	-2.288603	0.094235
C	-4.216389	-1.416800	-0.783409
N	2.522455	-2.027772	-1.830695
C	2.991672	-3.229343	-1.390655
C	1.514231	-1.303372	-1.244397
N	2.344254	-3.695796	-0.300074
C	0.922352	-1.779523	-0.091825
C	1.304709	-3.066276	0.378431
H	2.980242	-1.683501	-2.660438
H	-4.253441	-3.028053	0.404795
H	1.609949	0.087168	-2.718878
H	0.298868	0.296495	-1.602752
H	-0.973022	-3.371314	1.525647
H	-2.604378	-3.929555	1.608703
H	2.630001	-4.598626	0.049474
H	-3.728859	0.189723	-1.904431
H	-0.161473	-1.600453	1.641506
H	2.939764	2.322584	1.767259
H	2.343073	0.081645	0.904771
H	-1.191838	3.198999	2.363911
H	-1.795716	0.962124	1.502423

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	1.647758
S2	C20	1.647558
F3	C11	1.340139
N4	C23	1.334742
N4	H29	1.004552
N4	H30	1.029464
N5	C17	1.342638
N5	H31	1.026751
N5	H32	1.004690
O6	C26	1.234003
O7	C16	1.230707
C8	C12	1.523644
C8	C15	1.509782
C8	H35	1.094885
C8	C25	1.507191
C9	C10	1.386229
C9	H36	1.082908
C9	C11	1.378793
C10	C12	1.389622
C10	H37	1.083326
C11	C13	1.380087
C12	C14	1.390381
C13	C14	1.384213
C13	H38	1.082801
C14	H39	1.083583
C15	C16	1.422893
C15	C17	1.379511
C16	N18	1.394817
C17	N19	1.371139
N18	H34	1.009648
N18	C20	1.350589
N19	C20	1.363663
N19	H28	1.008170
N21	C23	1.372959
N21	C22	1.362928
N21	H27	1.008248
C22	N24	1.351331
C23	C25	1.380385
N24	C26	1.391876
N24	H33	1.009424
C25	C26	1.422347

Total SCF energy

	Value	Units
Total Energy	-1953.53788721	Eh
Nuclear Repulsion	2670.58286412	Eh
Electronic Energy	-4624.12075133	Eh
One Electron Energy	-7990.97109921	Eh
Two Electron Energy	3366.85034788	Eh
Potential Energy	-3902.07515333	Eh
Kinetic Energy	1948.53726612	Eh
Virial Ratio	2.00256635

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.57882	0.39739	-0.18144
y	-2.73134	2.37285	-0.35849
z	1.14513	-1.15468	-0.00955
μ [Debye]			1.02156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1953.53788721	Eh
Final Single Point Energy	-1953.68131495
Nuclear Repulsion	2670.58286412	Eh

Report data

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