vernolate_CONF162_water

Title:	vernolate_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365562
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF162_water
S	-1.083043	-1.167255	0.832870
O	-0.923672	1.468832	0.806876
N	1.061602	0.388514	0.658414
C	1.800026	-0.843802	0.419639
C	1.784844	1.655031	0.595284
C	1.838356	-1.295118	-1.035470
C	1.840569	2.297861	-0.785461
C	-0.279226	0.431646	0.744157
C	2.535433	-2.638888	-1.172120
C	2.524662	3.654969	-0.725792
C	-2.822539	-0.658871	0.906715
C	-3.431420	-0.312952	-0.442981
C	-3.540706	-1.503526	-1.380667
H	1.395196	-1.640977	1.049149
H	2.816040	-0.683668	0.781493
H	2.797239	1.461154	0.951203
H	1.338713	2.350032	1.308092
H	0.820264	-1.364988	-1.425702
H	2.355794	-0.546147	-1.638058
H	2.378288	1.645163	-1.475999
H	0.829370	2.411584	-1.182382
H	3.559356	-2.597240	-0.796545
H	2.010309	-3.416172	-0.614345
H	2.580499	-2.954390	-2.214348
H	3.542358	3.571546	-0.339955
H	2.585172	4.110317	-1.714194
H	1.982266	4.344973	-0.077249
H	-2.915518	0.160797	1.618310
H	-3.333600	-1.517569	1.346109
H	-4.428830	0.092999	-0.253534
H	-2.860276	0.488675	-0.914591
H	-4.156408	-2.292400	-0.945016
H	-3.994828	-1.215991	-2.328931
H	-2.561821	-1.931156	-1.603393

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	1.813768
S1	C8	1.791780
O2	C8	1.222702
N3	C8	1.344259
N3	C4	1.456326
N3	C5	1.459839
C4	H14	1.093462
C4	H15	1.090351
C4	C6	1.523974
C5	H16	1.090509
C5	C7	1.524071
C5	H17	1.090942
C6	C9	1.519970
C6	H19	1.091701
C6	H18	1.092554
C7	C10	1.520949
C7	H20	1.091787
C7	H21	1.092247
C9	H22	1.091425
C9	H24	1.089868
C9	H23	1.091347
C10	H27	1.091287
C10	H25	1.091574
C10	H26	1.089927
C11	C12	1.520551
C11	H29	1.091610
C11	H28	1.089435
C12	H31	1.091434
C12	H30	1.093395
C12	C13	1.519429
C13	H32	1.091422
C13	H34	1.091187
C13	H33	1.090004

Solvation input


CPCM Dielectric	-0.02022783Eh
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	-921.98471279	Eh
Nuclear Repulsion	977.65988205	Eh
Electronic Energy	-1899.64459484	Eh
One Electron Energy	-3201.34963486	Eh
Two Electron Energy	1301.70504002	Eh
Potential Energy	-1840.73973420	Eh
Kinetic Energy	918.75502141	Eh
Virial Ratio	2.00351529
Dispersion correction	-0.013647615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.42510	-5.31408	1.11102
y	0.36482	-1.19079	-0.82597
z	-10.19217	9.79342	-0.39876
μ [Debye]			3.66196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.98471279	Eh
Final Single Point Energy	-921.9983604
CPCM Dielectric	-0.02022783	Eh
Nuclear Repulsion	977.65988205	Eh
Dispersion correction	-0.013647615	Eh

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