S_18_P_1_18_O_P_1_18_O_opt_orca

Title:	S_18_P_1_18_O_P_1_18_O_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487385
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28N2OS
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

44
S_18_P_1_18_O_P_1_18_O_opt_orca
N	1.572448	0.010614	-0.428395
C	3.016212	-0.081485	-0.165434
C	3.424680	0.970992	0.864094
C	3.429446	-1.475276	0.316121
C	3.704645	0.223208	-1.495531
S	0.524819	0.216274	0.890183
N	-0.934924	0.135502	0.004563
C	-1.687093	1.410696	0.269196
C	-3.033100	1.493526	-0.450859
C	-0.847460	2.570738	-0.288499
C	-1.957049	1.644212	1.765261
C	-1.583778	-1.196052	-0.209506
C	-2.449964	-1.626628	0.978685
C	-0.536664	-2.298510	-0.463127
C	-2.425505	-1.198795	-1.499130
O	0.623237	-0.893950	1.876734
H	1.260644	-0.697376	-1.080955
H	3.083725	1.964566	0.570507
H	4.511709	0.998613	0.945688
H	3.036175	0.751033	1.859729
H	4.510949	-1.534048	0.451721
H	2.950700	-1.727830	1.260433
H	3.150693	-2.236927	-0.415946
H	3.415189	-0.494561	-2.266555
H	3.445331	1.220411	-1.851451
H	4.788740	0.165115	-1.389042
H	-3.447076	2.483088	-0.256549
H	-2.934490	1.390591	-1.529490
H	-3.763848	0.774144	-0.086895
H	-0.621581	2.404643	-1.341520
H	-1.401718	3.506436	-0.200033
H	0.095253	2.707121	0.239260
H	-1.040700	1.714251	2.351270
H	-2.565421	0.849902	2.195146
H	-2.493254	2.584515	1.903693
H	-2.882740	-2.611196	0.792341
H	-3.279909	-0.940733	1.142486
H	-1.860033	-1.681924	1.891639
H	0.180362	-2.431386	0.340038
H	-0.009500	-2.143971	-1.407966
H	-1.071970	-3.241744	-0.572931
H	-2.611858	-2.232603	-1.792974
H	-3.398505	-0.729567	-1.401685
H	-1.886718	-0.715427	-2.314314

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	1.470403
N1	S6	1.696606
N1	H17	1.012080
C2	C5	1.528377
C2	C3	1.527901
C2	C4	1.531441
C3	H18	1.090703
C3	H19	1.090437
C3	H20	1.091149
C4	H22	1.088442
C4	H21	1.091554
C4	H23	1.092583
C5	H25	1.090109
C5	H26	1.090861
C5	H24	1.092454
S6	O16	1.488478
S6	N7	1.709297
N7	C12	1.496621
N7	C8	1.503964
C8	C11	1.538056
C8	C10	1.536784
C8	C9	1.528749
C9	H29	1.088105
C9	H28	1.088009
C9	H27	1.090122
C10	H30	1.089707
C10	H31	1.091127
C10	H32	1.088962
C11	H33	1.089958
C11	H35	1.091260
C11	H34	1.088966
C12	C13	1.532146
C12	C15	1.540014
C12	C14	1.541488
C13	H38	1.088376
C13	H37	1.089078
C13	H36	1.091510
C14	H40	1.092934
C14	H39	1.084830
C14	H41	1.090092
C15	H44	1.090166
C15	H43	1.084619
C15	H42	1.090794

Total SCF energy

	Value	Units
Total Energy	-1055.18186993	Eh
Nuclear Repulsion	1512.48215357	Eh
Electronic Energy	-2567.66402350	Eh
One Electron Energy	-4448.27560286	Eh
Two Electron Energy	1880.61157937	Eh
Potential Energy	-2104.28954580	Eh
Kinetic Energy	1049.10767587	Eh
Virial Ratio	2.00578987

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.27733	2.99403	-0.28330
y	0.06864	0.20921	0.27785
z	-6.71725	5.80720	-0.91006
μ [Debye]			2.52351

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1055.18186993	Eh
Dispersion correction	-0.03247998	Eh
Final Single Point Energy	-1055.14227343	Eh
Nuclear Repulsion	1512.48215357	Eh

Report data

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