molinate_CONF14_water

Title:	molinate_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367282
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_CONF14_water
S	1.680579	-0.588432	-0.214190
O	0.766118	1.785115	0.454035
N	-0.650818	0.520008	-0.788492
C	-2.183520	-1.162536	0.986757
C	-3.213220	-0.070451	0.684804
C	-1.495273	-1.786319	-0.225811
C	-2.610773	1.324396	0.532331
C	-1.035325	-0.789829	-1.293360
C	-1.723140	1.505874	-0.688448
C	0.499633	0.745453	-0.130772
C	3.129090	0.194124	0.552972
C	4.293259	-0.775563	0.461953
H	-1.429749	-0.755789	1.668373
H	-2.667074	-1.972036	1.537728
H	-3.795139	-0.330872	-0.206000
H	-3.929638	-0.032023	1.508471
H	-2.175655	-2.486921	-0.715348
H	-0.649259	-2.380846	0.124081
H	-2.043926	1.567578	1.435774
H	-3.411767	2.065039	0.462687
H	-0.221960	-1.214500	-1.885969
H	-1.843262	-0.610816	-2.001027
H	-2.320009	1.411906	-1.596563
H	-1.295500	2.506966	-0.701512
H	3.358100	1.118087	0.024157
H	2.906391	0.434697	1.591120
H	4.541543	-1.012215	-0.572514
H	5.173625	-0.326076	0.920290
H	4.087792	-1.709074	0.985549

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	1.783491
S1	C11	1.816347
O2	C10	1.222256
N3	C10	1.344232
N3	C8	1.455476
N3	C9	1.460074
C4	C5	1.531048
C4	H13	1.094630
C4	H14	1.092101
C4	C6	1.527452
C5	C7	1.527020
C5	H16	1.092318
C5	H15	1.095436
C6	H17	1.092433
C6	C8	1.531080
C6	H18	1.091616
C7	H19	1.093921
C7	H20	1.093158
C7	C9	1.520239
C8	H21	1.092288
C8	H22	1.088853
C9	H24	1.088684
C9	H23	1.090759
C11	H26	1.088679
C11	H25	1.088944
C11	C12	1.517849
C12	H28	1.089567
C12	H29	1.089868
C12	H27	1.089849

Solvation input


CPCM Dielectric	-0.02025987Eh
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	-881.46051532	Eh
Nuclear Repulsion	874.07809158	Eh
Electronic Energy	-1755.53860689	Eh
One Electron Energy	-2941.15298174	Eh
Two Electron Energy	1185.61437484	Eh
Potential Energy	-1759.96116309	Eh
Kinetic Energy	878.50064778	Eh
Virial Ratio	2.00336923
Dispersion correction	-0.012003736	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.32988	4.50946	-0.82042
y	-3.74251	2.67315	-1.06936
z	2.21331	-2.80853	-0.59523
μ [Debye]			3.74509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46051532	Eh
Final Single Point Energy	-881.47251905
CPCM Dielectric	-0.02025987	Eh
Nuclear Repulsion	874.07809158	Eh
Dispersion correction	-0.012003736	Eh

Report data

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