molinate_CONF17_water

Title:	molinate_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367280
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
molinate_CONF17_water
S	1.677275	-0.885984	0.160869
O	1.123010	1.665361	0.528125
N	-0.532064	0.466718	-0.445378
C	-3.188120	-1.214916	0.253064
C	-3.353412	0.241041	0.675403
C	-1.755400	-1.661222	0.001597
C	-2.916099	1.252361	-0.384476
C	-1.007934	-0.790525	-1.001272
C	-1.439986	1.614111	-0.370802
C	0.692195	0.608704	0.088852
C	3.271670	-0.225528	0.717109
C	4.071585	0.438968	-0.384359
H	-3.629907	-1.862244	1.014338
H	-3.771563	-1.377603	-0.658942
H	-4.409812	0.408354	0.896042
H	-2.818297	0.429335	1.611862
H	-1.765724	-2.685555	-0.378741
H	-1.193259	-1.687919	0.939205
H	-3.439857	2.197078	-0.222046
H	-3.229413	0.912815	-1.375037
H	-0.160221	-1.333076	-1.418744
H	-1.642497	-0.564892	-1.859563
H	-1.231742	2.306544	-1.190771
H	-1.232721	2.150283	0.554659
H	3.109360	0.438865	1.564223
H	3.798310	-1.101613	1.097824
H	5.044161	0.748162	0.001757
H	4.244456	-0.244394	-1.215000
H	3.570792	1.324911	-0.770986

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	C11	1.813202
S1	C10	1.791553
O2	C10	1.222737
N3	C10	1.343269
N3	C8	1.454693
N3	C9	1.465058
C4	C6	1.521549
C4	C5	1.524960
C4	H13	1.092587
C4	H14	1.094819
C5	H15	1.092088
C5	H16	1.094878
C5	C7	1.528841
C6	H17	1.092713
C6	C8	1.523996
C6	H18	1.093537
C7	H19	1.092335
C7	C9	1.519855
C7	H20	1.093009
C8	H21	1.089615
C8	H22	1.090983
C9	H23	1.093242
C9	H24	1.089457
C11	H25	1.088745
C11	H26	1.090788
C11	C12	1.514810
C12	H27	1.091142
C12	H29	1.088655
C12	H28	1.089418

Solvation input


CPCM Dielectric	-0.01987634Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-881.46095468	Eh
Nuclear Repulsion	865.85986040	Eh
Electronic Energy	-1747.32081507	Eh
One Electron Energy	-2924.66085680	Eh
Two Electron Energy	1177.34004173	Eh
Potential Energy	-1759.95856243	Eh
Kinetic Energy	878.49760775	Eh
Virial Ratio	2.00337320
Dispersion correction	-0.011738694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.22091	6.16516	-1.05575
y	-0.57218	-0.38904	-0.96122
z	-1.41433	0.78051	-0.63382
μ [Debye]			3.97063

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46095468	Eh
Final Single Point Energy	-881.47269337
CPCM Dielectric	-0.01987634	Eh
Nuclear Repulsion	865.8598604	Eh
Dispersion correction	-0.011738694	Eh

Report data

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