molinate_CONF8_water

Title:	molinate_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367274
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_CONF8_water
S	1.654003	-0.925960	-0.171011
O	0.891038	1.598271	-0.208482
N	-0.519818	0.195053	0.864539
C	-2.985356	-0.956881	-0.423610
C	-2.584133	0.326007	-1.157711
C	-1.800260	-1.792310	0.055978
C	-2.309293	1.542913	-0.273742
C	-0.971481	-1.157866	1.162747
C	-1.524211	1.244703	1.003162
C	0.593356	0.474034	0.166979
C	3.102212	-0.088145	-0.870028
C	4.003978	0.533685	0.177304
H	-3.652781	-0.727477	0.413604
H	-3.567839	-1.579081	-1.106309
H	-1.705234	0.114102	-1.774933
H	-3.373105	0.601214	-1.860837
H	-1.156374	-2.015058	-0.800108
H	-2.156464	-2.754996	0.431563
H	-3.254528	1.996967	0.033608
H	-1.791355	2.297863	-0.868065
H	-1.560095	-1.097320	2.079106
H	-0.115905	-1.788878	1.407616
H	-1.057784	2.153501	1.383044
H	-2.204544	0.906432	1.783093
H	3.627918	-0.873512	-1.412942
H	2.769924	0.638770	-1.608846
H	4.375340	-0.217698	0.873150
H	4.865432	0.998578	-0.304534
H	3.489072	1.302905	0.750740

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	1.788629
S1	C11	1.813248
O2	C10	1.222086
N3	C10	1.342973
N3	C8	1.457161
N3	C9	1.459379
C4	C5	1.531563
C4	C6	1.527219
C4	H14	1.092015
C4	H13	1.094993
C5	C7	1.528986
C5	H16	1.092063
C5	H15	1.094683
C6	H17	1.094116
C6	H18	1.093028
C6	C8	1.521293
C7	H19	1.092748
C7	H20	1.091526
C7	C9	1.528322
C8	H22	1.090939
C8	H21	1.090801
C9	H24	1.088840
C9	H23	1.089852
C11	H25	1.089919
C11	C12	1.515506
C11	H26	1.088427
C12	H29	1.088879
C12	H28	1.091053
C12	H27	1.089352

Solvation input


CPCM Dielectric	-0.01958195Eh
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	-881.46159822	Eh
Nuclear Repulsion	879.22278571	Eh
Electronic Energy	-1760.68438394	Eh
One Electron Energy	-2951.53722741	Eh
Two Electron Energy	1190.85284347	Eh
Potential Energy	-1759.95998860	Eh
Kinetic Energy	878.49839038	Eh
Virial Ratio	2.00337304
Dispersion correction	-0.012468312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.08305	5.18807	-0.89498
y	0.00308	-1.10019	-1.09712
z	-0.60633	1.06450	0.45817
μ [Debye]			3.78256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46159822	Eh
Final Single Point Energy	-881.47406654
CPCM Dielectric	-0.01958195	Eh
Nuclear Repulsion	879.22278571	Eh
Dispersion correction	-0.012468312	Eh

Report data

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