/Principal_dataset/3a 3a-f

Title:	/Principal_dataset/3a 3a-f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328907
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H13ClN6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3a 3a-f
S	4.223356	-4.015117	-2.154030
S	-5.795677	-1.565559	-1.255732
Cl	1.345393	4.432751	2.682927
N	1.188162	-0.152074	-1.833291
N	-1.978732	-3.185900	1.407761
O	0.790080	-3.677966	1.320226
O	-1.410025	0.589637	-1.423604
C	-0.145577	-1.064243	0.691570
C	1.909542	1.989235	1.693643
C	1.556574	0.739466	1.212203
C	0.917118	2.866915	2.092103
C	0.226346	0.349846	1.116732
C	-0.416033	2.498600	2.022792
C	-0.748729	1.245182	1.540278
C	-1.537372	-1.202353	0.123754
C	-2.037525	-0.309738	-0.864749
C	-2.356931	-2.228907	0.545607
N	-3.376188	-0.470700	-1.220898
N	-3.649146	-2.299947	0.093199
C	-4.224022	-1.426440	-0.782335
N	2.516386	-2.029158	-1.834729
C	2.989309	-3.229882	-1.395901
C	1.505978	-1.308579	-1.247894
N	2.341284	-3.701112	-0.307457
C	0.914510	-1.789343	-0.096979
C	1.299948	-3.075583	0.371515
H	2.974817	-1.681292	-2.662639
H	-4.259042	-3.041183	0.401483
H	1.603509	0.089396	-2.715489
H	0.287523	0.290276	-1.602921
H	-0.977559	-3.384588	1.519735
H	-2.609221	-3.942769	1.605295
H	2.630363	-4.603286	0.041058
H	-3.738049	0.183037	-1.899948
H	-0.165889	-1.611625	1.639868
H	2.949748	2.281707	1.760413
H	2.340589	0.054950	0.911486
H	-1.185405	3.189490	2.343082
H	-1.794447	0.964827	1.494226

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	1.647491
S2	C20	1.647288
Cl3	C11	1.727523
N4	C23	1.334616
N4	H29	1.004537
N4	H30	1.029512
N5	C17	1.342453
N5	H31	1.026822
N5	H32	1.004682
O6	C26	1.234052
O7	C16	1.230833
C8	C12	1.522740
C8	C15	1.509498
C8	H35	1.095130
C8	C25	1.507105
C9	C10	1.385025
C9	H36	1.082602
C9	C11	1.383473
C10	C12	1.389397
C10	H37	1.083362
C11	C13	1.384829
C12	C14	1.389888
C13	C14	1.383677
C13	H38	1.082519
C14	H39	1.083626
C15	C16	1.422692
C15	C17	1.379656
C16	N18	1.394550
C17	N19	1.370963
N18	H34	1.009665
N18	C20	1.350777
N19	C20	1.363839
N19	H28	1.008188
N21	C23	1.372783
N21	C22	1.363072
N21	H27	1.008268
C22	N24	1.351556
C23	C25	1.380425
N24	C26	1.391643
N24	H33	1.009429
C25	C26	1.422133

Total SCF energy

	Value	Units
Total Energy	-2313.89847977	Eh
Nuclear Repulsion	2782.43133116	Eh
Electronic Energy	-5096.32981093	Eh
One Electron Energy	-8710.77610736	Eh
Two Electron Energy	3614.44629643	Eh
Potential Energy	-4621.47538272	Eh
Kinetic Energy	2307.57690296	Eh
Virial Ratio	2.00273949

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.07399	1.85103	-0.22297
y	-7.92615	7.45013	-0.47602
z	-1.38410	1.32059	-0.06351
μ [Debye]			1.34582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2313.89847977	Eh
Final Single Point Energy	-2313.95791781
Nuclear Repulsion	2782.43133116	Eh

Report data

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