S_26_P_1_26_O_P_1_26_O_sp_orca

Title:	S_26_P_1_26_O_P_1_26_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487494
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20N2OS
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

48
S_26_P_1_26_O_P_1_26_O_sp_orca
O	-0.116112	1.953249	1.643263
S	0.063649	1.564145	0.239672
N	1.266004	0.325331	0.307714
C	1.965820	0.131540	1.523535
C	1.355427	-0.490613	2.604549
C	2.068525	-0.683180	3.778440
C	3.387536	-0.268318	3.874362
C	3.997570	0.351037	2.791797
C	3.286129	0.559408	1.622888
C	1.665825	-0.315872	-0.869230
C	2.398241	-1.504827	-0.793521
C	2.755587	-2.184171	-1.945236
C	2.385914	-1.712001	-3.196174
C	1.662298	-0.533476	-3.274786
C	1.309805	0.166831	-2.131559
N	-1.233549	0.594004	-0.267512
C	-2.032468	1.062494	-1.330124
C	-2.344568	2.414821	-1.443748
C	-3.083329	2.871193	-2.525851
C	-3.550577	1.984193	-3.481624
C	-3.265738	0.631695	-3.351359
C	-2.501317	0.171478	-2.293554
C	-1.596103	-0.537154	0.506850
C	-2.380048	-0.364051	1.641714
C	-2.701728	-1.458430	2.429907
C	-2.241406	-2.722293	2.088855
C	-1.458298	-2.893196	0.956033
C	-1.129908	-1.802190	0.166863
H	0.332398	-0.830973	2.525985
H	1.588155	-1.163186	4.620635
H	3.940101	-0.424787	4.791346
H	5.025142	0.682211	2.862442
H	3.751810	1.047335	0.775905
H	2.679422	-1.903201	0.171531
H	3.323196	-3.101551	-1.857293
H	2.660884	-2.250722	-4.092519
H	1.368320	-0.138589	-4.238461
H	0.765023	1.093922	-2.247852
H	-2.039466	3.111589	-0.673126
H	-3.313417	3.925549	-2.603577
H	-4.138644	2.340234	-4.316619
H	-3.628699	-0.072269	-4.088664
H	-2.263687	-0.880495	-2.214986
H	-2.725777	0.626437	1.903135
H	-3.309926	-1.322209	3.314164
H	-2.492979	-3.574225	2.706664
H	-1.094864	-3.876576	0.689241
H	-0.501942	-1.924683	-0.706028

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	1.416163
C4	C9	1.391459
C4	C5	1.388613
C5	H29	1.081021
C5	C6	1.386943
C6	H30	1.081875
C6	C7	1.386038
C7	H31	1.081975
C7	C8	1.388412
C8	H32	1.081929
C8	C9	1.384166
C9	H33	1.082733
C10	C15	1.397579
C10	C11	1.398492
C11	H34	1.081245
C11	C12	1.384071
C12	H35	1.082359
C12	C13	1.387245
C13	H36	1.081325
C13	C14	1.385179
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	1.081575
C20	C21	1.388291
C21	C22	1.383868
C21	H42	1.082093
C22	H43	1.081336
C23	C28	1.390412
C23	C24	1.390126
C24	C25	1.386503
C24	H44	1.081173
C25	H45	1.081837
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	-1505.99921093	Eh
Nuclear Repulsion	2782.20606100	Eh
Electronic Energy	-4288.20527193	Eh
One Electron Energy	-7587.79311192	Eh
Two Electron Energy	3299.58783999	Eh
Potential Energy	-3008.74308196	Eh
Kinetic Energy	1502.74387103	Eh
Virial Ratio	2.00216626
MP2 Energy	-1508.42664288	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.07368	-0.06351	-0.13720
y	-8.11306	7.24689	-0.86618
z	-2.49479	1.95015	-0.54463
μ [Debye]			2.62398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1505.99921093	Eh
Dispersion correction	-0.05110903	Eh
Final Single Point Energy	-1508.47775191	Eh
Nuclear Repulsion	2782.206061	Eh
MP2 Energy	-1508.42664288	Eh

Report data

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