S_25_P_1_25_O_P_1_25_O_opt_orca

Title:	S_25_P_1_25_O_P_1_25_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487481
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16N2OS
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

38
S_25_P_1_25_O_P_1_25_O_opt_orca
N	1.078331	-1.653554	1.693140
C	1.984882	-1.197347	0.719955
C	1.907204	-1.629622	-0.600544
C	2.822661	-1.174385	-1.536544
C	3.801754	-0.261057	-1.175774
C	3.875320	0.176213	0.138925
C	2.983365	-0.297566	1.087821
S	0.085250	-0.483369	2.432942
N	-0.839543	0.067104	1.100051
C	-1.443884	-0.824075	0.191986
C	-2.143804	-1.945278	0.635155
C	-2.663736	-2.842733	-0.288234
C	-2.526386	-2.620935	-1.648433
C	-1.853915	-1.487616	-2.087749
C	-1.306391	-0.600128	-1.178773
C	-0.885268	1.462831	0.867634
C	0.275424	2.199572	0.662214
C	0.197193	3.567109	0.438694
C	-1.034755	4.199989	0.392701
C	-2.194814	3.460297	0.581803
C	-2.122942	2.100342	0.829021
O	-0.775414	-1.277349	3.323699
H	0.555557	-2.488065	1.444704
H	1.123804	-2.316430	-0.896730
H	2.758308	-1.526957	-2.557511
H	4.507175	0.101140	-1.911352
H	4.645072	0.877020	0.434464
H	3.071575	0.013306	2.121029
H	-2.295796	-2.107021	1.692177
H	-3.200808	-3.712095	0.067813
H	-2.946677	-3.317447	-2.361243
H	-1.743261	-1.298370	-3.147471
H	-0.761092	0.267329	-1.527205
H	1.236515	1.701485	0.653809
H	1.105282	4.133995	0.281243
H	-1.093314	5.264229	0.207384
H	-3.160091	3.947923	0.548804
H	-3.022783	1.521517	0.991895

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C2	1.406076
N1	S8	1.703775
N1	H23	1.015589
C2	C7	1.393521
C2	C3	1.391622
C3	H24	1.083119
C3	C4	1.386145
C4	C5	1.386703
C4	H25	1.082045
C5	H26	1.081610
C5	C6	1.387462
C6	H27	1.082124
C6	C7	1.385804
C7	H28	1.082562
S8	N9	1.713144
S8	O22	1.471256
N9	C10	1.408549
N9	C16	1.415684
C10	C15	1.395721
C10	C11	1.394053
C11	C12	1.388669
C11	H29	1.080073
C12	H30	1.082130
C12	C13	1.384991
C13	C14	1.389110
C13	H31	1.081606
C14	H32	1.082159
C14	C15	1.383349
C15	H33	1.082237
C16	C21	1.392748
C16	C17	1.390033
C17	C18	1.387890
C17	H34	1.082524
C18	H35	1.082024
C18	C19	1.385766
C19	C20	1.388755
C19	H36	1.081840
C20	C21	1.384110
C20	H37	1.081956
C21	H38	1.082257

Total SCF energy

	Value	Units
Total Energy	-1276.06432883	Eh
Nuclear Repulsion	1926.98766794	Eh
Electronic Energy	-3203.05199677	Eh
One Electron Energy	-5571.33100878	Eh
Two Electron Energy	2368.27901201	Eh
Potential Energy	-2544.80141191	Eh
Kinetic Energy	1268.73708308	Eh
Virial Ratio	2.00577523

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.18013	-0.83390	0.34623
y	2.42428	-1.95205	0.47223
z	-10.66103	9.15505	-1.50598
μ [Debye]			4.10708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.06432883	Eh
Dispersion correction	-0.0325223	Eh
Final Single Point Energy	-1276.03724016	Eh
Nuclear Repulsion	1926.98766794	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License