molinate_CONF18_water

Title:	molinate_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367279
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_CONF18_water
S	1.722602	-0.561981	-0.236727
O	0.700335	1.817534	0.235574
N	-0.664952	0.402910	-0.884458
C	-2.836336	-1.173556	0.476476
C	-2.488799	0.050594	1.329120
C	-1.632417	-1.803155	-0.220974
C	-2.446216	1.387284	0.588782
C	-1.001931	-0.949599	-1.310015
C	-1.782107	1.336657	-0.786517
C	0.481876	0.722308	-0.263191
C	3.107990	0.322388	0.535665
C	4.263622	-0.648050	0.692619
H	-3.275021	-1.935699	1.124295
H	-3.611721	-0.922066	-0.255074
H	-3.215417	0.145482	2.139113
H	-1.527566	-0.127879	1.822139
H	-1.926755	-2.748983	-0.683252
H	-0.878246	-2.051041	0.532058
H	-1.949148	2.124348	1.222265
H	-3.463297	1.757172	0.436856
H	-0.117081	-1.441795	-1.716687
H	-1.690808	-0.851991	-2.150353
H	-2.505926	1.015604	-1.534437
H	-1.457729	2.332619	-1.089064
H	3.394276	1.163224	-0.094463
H	2.795950	0.707422	1.505101
H	4.005585	-1.483223	1.343545
H	4.592302	-1.050747	-0.265398
H	5.110960	-0.128701	1.140139

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	1.785917
S1	C11	1.816039
O2	C10	1.223115
N3	C10	1.342834
N3	C8	1.457372
N3	C9	1.459284
C4	C5	1.531772
C4	C6	1.527171
C4	H13	1.092234
C4	H14	1.095278
C5	C7	1.528612
C5	H15	1.092276
C5	H16	1.094938
C6	H17	1.093127
C6	H18	1.094202
C6	C8	1.520553
C7	H19	1.091623
C7	C9	1.528087
C7	H20	1.092864
C8	H21	1.091146
C8	H22	1.090984
C9	H24	1.090273
C9	H23	1.089208
C11	H26	1.088773
C11	H25	1.089048
C11	C12	1.517191
C12	H29	1.089945
C12	H27	1.089863
C12	H28	1.089950

Solvation input


CPCM Dielectric	-0.02039987Eh
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	-881.46098897	Eh
Nuclear Repulsion	873.83946113	Eh
Electronic Energy	-1755.30045010	Eh
One Electron Energy	-2940.70085045	Eh
Two Electron Energy	1185.40040035	Eh
Potential Energy	-1759.95202416	Eh
Kinetic Energy	878.49103519	Eh
Virial Ratio	2.00338074
Dispersion correction	-0.012088606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.34899	4.55543	-0.79355
y	-3.58461	2.39379	-1.19082
z	3.28343	-3.72479	-0.44136
μ [Debye]			3.80641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46098897	Eh
Final Single Point Energy	-881.47307757
CPCM Dielectric	-0.02039987	Eh
Nuclear Repulsion	873.83946113	Eh
Dispersion correction	-0.012088606	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License