S_26_P_1_26_O_P_1_26_O_opt_orca

Title:	S_26_P_1_26_O_P_1_26_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487493
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20N2OS
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

48
S_26_P_1_26_O_P_1_26_O_opt_orca
O	-0.113158	2.189179	1.714209
S	0.066602	1.800075	0.310618
N	1.268957	0.561261	0.378660
C	1.968774	0.367470	1.594481
C	1.358381	-0.254683	2.675495
C	2.071479	-0.447250	3.849387
C	3.390490	-0.032388	3.945308
C	4.000523	0.586967	2.862743
C	3.289083	0.795338	1.693834
C	1.668779	-0.079942	-0.798284
C	2.401195	-1.268897	-0.722575
C	2.758541	-1.948241	-1.874290
C	2.388868	-1.476071	-3.125228
C	1.665251	-0.297546	-3.203840
C	1.312758	0.402761	-2.060613
N	-1.230596	0.829934	-0.196566
C	-2.029515	1.298424	-1.259178
C	-2.341615	2.650751	-1.372802
C	-3.080375	3.107123	-2.454905
C	-3.547623	2.220123	-3.410678
C	-3.262785	0.867625	-3.280413
C	-2.498363	0.407408	-2.222608
C	-1.593150	-0.301224	0.577796
C	-2.377095	-0.128121	1.712660
C	-2.698775	-1.222500	2.500853
C	-2.238453	-2.486363	2.159801
C	-1.455344	-2.657266	1.026979
C	-1.126955	-1.566260	0.237809
H	0.335352	-0.595043	2.596931
H	1.591108	-0.927256	4.691581
H	3.943054	-0.188857	4.862292
H	5.028095	0.918141	2.933388
H	3.754764	1.283265	0.846851
H	2.682376	-1.667271	0.242477
H	3.326149	-2.865621	-1.786347
H	2.663838	-2.014792	-4.021573
H	1.371273	0.097341	-4.167515
H	0.767977	1.329852	-2.176906
H	-2.036512	3.347519	-0.602180
H	-3.310464	4.161479	-2.532630
H	-4.135691	2.576164	-4.245673
H	-3.625745	0.163661	-4.017717
H	-2.260733	-0.644565	-2.144040
H	-2.722823	0.862367	1.974081
H	-3.306972	-1.086279	3.385110
H	-2.490025	-3.338295	2.777610
H	-1.091910	-3.640646	0.760187
H	-0.498989	-1.688753	-0.635082

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	S2	1.467577
S2	N3	1.727700
S2	N16	1.697390
N3	C10	1.398641
N3	C4	1.416164
C4	C9	1.391459
C4	C5	1.388613
C5	H29	1.081021
C5	C6	1.386944
C6	H30	1.081875
C6	C7	1.386038
C7	H31	1.081975
C7	C8	1.388412
C8	H32	1.081929
C8	C9	1.384165
C9	H33	1.082733
C10	C15	1.397579
C10	C11	1.398492
C11	H34	1.081245
C11	C12	1.384071
C12	H35	1.082358
C12	C13	1.387245
C13	H36	1.081325
C13	C14	1.385180
C14	C15	1.386236
C14	H37	1.082141
C15	H38	1.081577
N16	C17	1.409574
N16	C23	1.417956
C17	C22	1.393530
C17	C18	1.392518
C18	H39	1.082789
C18	C19	1.387440
C19	H40	1.081965
C19	C20	1.385132
C20	H41	1.081576
C20	C21	1.388291
C21	C22	1.383869
C21	H42	1.082092
C22	H43	1.081336
C23	C28	1.390412
C23	C24	1.390126
C24	C25	1.386503
C24	H44	1.081173
C25	H45	1.081836
C25	C26	1.387646
C26	C27	1.387715
C26	H46	1.082019
C27	C28	1.385974
C27	H47	1.081803
C28	H48	1.082259

Total SCF energy

	Value	Units
Total Energy	-1506.60074577	Eh
Nuclear Repulsion	2785.22387573	Eh
Electronic Energy	-4291.82462149	Eh
One Electron Energy	-7593.82321168	Eh
Two Electron Energy	3301.99859019	Eh
Potential Energy	-3003.99886426	Eh
Kinetic Energy	1497.39811849	Eh
Virial Ratio	2.00614575

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07368	-0.04796	-0.12164
y	-8.11306	7.26380	-0.84926
z	-2.49479	2.05240	-0.44238
μ [Debye]			2.45352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1506.60074577	Eh
Dispersion correction	-0.04389401	Eh
Final Single Point Energy	-1506.57234908	Eh
Nuclear Repulsion	2785.22387573	Eh

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