molinate_CONF10_water

Title:	molinate_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367283
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_CONF10_water
S	1.751521	-0.589055	0.234900
O	0.967653	1.888635	-0.132627
N	-0.633076	0.499721	0.684197
C	-2.769820	-1.310046	-0.789171
C	-2.911123	0.169510	-1.139430
C	-1.449633	-1.705546	-0.139579
C	-2.995369	1.072196	0.091097
C	-1.044633	-0.847058	1.053427
C	-1.653193	1.544907	0.635392
C	0.602638	0.781430	0.237243
C	3.254163	0.239181	-0.361329
C	4.343739	-0.804900	-0.522704
H	-3.594088	-1.582162	-0.121981
H	-2.901158	-1.910298	-1.692846
H	-2.091293	0.489983	-1.791336
H	-3.825487	0.291893	-1.724068
H	-0.647370	-1.679027	-0.881645
H	-1.515047	-2.742513	0.199420
H	-3.570661	0.566061	0.870867
H	-3.557850	1.978052	-0.145664
H	-1.868722	-0.760201	1.763674
H	-0.240210	-1.328671	1.612760
H	-1.279933	2.346032	0.003013
H	-1.792911	1.968951	1.633606
H	3.044101	0.720574	-1.314829
H	3.554797	1.003533	0.353427
H	5.254413	-0.320623	-0.875286
H	4.577192	-1.301915	0.418762
H	4.069207	-1.566329	-1.252496

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	C10	1.788342
S1	C11	1.816424
O2	C10	1.223087
N3	C10	1.343918
N3	C8	1.455858
N3	C9	1.461313
C4	C6	1.523576
C4	H14	1.092786
C4	C5	1.527002
C4	H13	1.094809
C5	H16	1.092172
C5	C7	1.528442
C5	H15	1.095356
C6	H18	1.092932
C6	H17	1.093156
C6	C8	1.524562
C7	C9	1.523532
C7	H20	1.092253
C7	H19	1.093240
C8	H22	1.091742
C8	H21	1.091383
C9	H23	1.086751
C9	H24	1.093511
C11	H25	1.088590
C11	H26	1.088803
C11	C12	1.517670
C12	H27	1.090030
C12	H29	1.089834
C12	H28	1.089900

Solvation input


CPCM Dielectric	-0.01992592Eh
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	-881.45998351	Eh
Nuclear Repulsion	866.24401707	Eh
Electronic Energy	-1747.70400057	Eh
One Electron Energy	-2925.39675328	Eh
Two Electron Energy	1177.69275271	Eh
Potential Energy	-1759.95321736	Eh
Kinetic Energy	878.49323385	Eh
Virial Ratio	2.00337709
Dispersion correction	-0.011497649	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.09841	5.13547	-0.96294
y	-3.89469	2.76148	-1.13321
z	-2.83509	3.15412	0.31902
μ [Debye]			3.86587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.45998351	Eh
Final Single Point Energy	-881.47148116
CPCM Dielectric	-0.01992592	Eh
Nuclear Repulsion	866.24401707	Eh
Dispersion correction	-0.011497649	Eh

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