molinate_CONF15_water

Title:	molinate_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367281
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_CONF15_water
S	1.879902	-0.538002	-0.258662
O	0.792829	1.800817	0.246007
N	-0.609689	0.295395	-0.701538
C	-2.566772	-1.248649	0.828802
C	-3.255486	0.102629	1.005585
C	-2.252125	-1.580933	-0.629544
C	-2.405460	1.323625	0.676841
C	-0.904410	-1.067294	-1.123019
C	-1.704377	1.260799	-0.675052
C	0.573989	0.681143	-0.196309
C	3.243355	0.388951	0.502882
C	4.479928	-0.491162	0.486950
H	-1.655405	-1.298017	1.434520
H	-3.232005	-2.019224	1.224314
H	-4.152003	0.111480	0.377072
H	-3.608500	0.194420	2.035746
H	-3.059776	-1.213989	-1.268230
H	-2.232653	-2.663272	-0.773725
H	-1.656298	1.479358	1.457188
H	-3.042273	2.211878	0.686418
H	-0.135800	-1.731022	-0.729157
H	-0.857902	-1.142478	-2.212568
H	-2.406868	0.987997	-1.463914
H	-1.315569	2.241712	-0.944910
H	3.417251	1.303658	-0.061161
H	2.974192	0.656842	1.523475
H	4.334536	-1.408962	1.056467
H	4.772391	-0.760972	-0.527670
H	5.311286	0.050088	0.938283

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	1.787627
S1	C11	1.816093
O2	C10	1.223603
N3	C10	1.343559
N3	C8	1.456512
N3	C9	1.459811
C4	H14	1.092131
C4	H13	1.095409
C4	C5	1.526935
C4	C6	1.528460
C5	H15	1.094920
C5	H16	1.092829
C5	C7	1.523630
C6	H18	1.092074
C6	H17	1.093100
C6	C8	1.524362
C7	H20	1.092985
C7	C9	1.524165
C7	H19	1.092903
C8	H22	1.093130
C8	H21	1.089231
C9	H24	1.089121
C9	H23	1.090971
C11	H26	1.088956
C11	H25	1.088611
C11	C12	1.517882
C12	H29	1.089867
C12	H28	1.089856
C12	H27	1.089883

Solvation input


CPCM Dielectric	-0.02026496Eh
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	-881.46064772	Eh
Nuclear Repulsion	862.99930932	Eh
Electronic Energy	-1744.45995705	Eh
One Electron Energy	-2918.95723968	Eh
Two Electron Energy	1174.49728263	Eh
Potential Energy	-1759.94954561	Eh
Kinetic Energy	878.48889789	Eh
Virial Ratio	2.00338280
Dispersion correction	-0.011542646	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.20955	5.37163	-0.83792
y	-3.20507	2.00705	-1.19802
z	2.66363	-3.05119	-0.38756
μ [Debye]			3.84440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46064772	Eh
Final Single Point Energy	-881.47219037
CPCM Dielectric	-0.02026496	Eh
Nuclear Repulsion	862.99930932	Eh
Dispersion correction	-0.011542646	Eh

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