Oxamyl_CONF2_water

Title:	Oxamyl_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381917
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C7H13N3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

27
Oxamyl_CONF2_water
S	-0.640658	1.918824	-0.897189
O	-2.036866	0.469281	1.870791
O	1.625507	0.507805	-0.275027
O	3.790793	0.496671	-0.571407
N	-2.349470	-1.099223	0.249061
N	0.558237	-0.119125	0.336870
N	2.884833	-1.112066	0.763161
C	-1.733989	-0.061141	0.808723
C	-3.453097	-1.759458	0.918477
C	-2.017543	-1.635706	-1.056538
C	-0.531470	0.485006	0.079040
C	-2.425771	2.189225	-0.981219
C	2.851219	-0.047573	-0.028847
C	4.112863	-1.783149	1.122133
H	-3.605848	-1.354021	1.912544
H	-3.241770	-2.825015	1.006058
H	-4.371378	-1.637637	0.343878
H	-1.552348	-2.617431	-0.966502
H	-1.345010	-0.987662	-1.610305
H	-2.929946	-1.739511	-1.642149
H	-2.554455	3.078103	-1.595564
H	-2.853192	2.385825	-0.002167
H	-2.935951	1.362321	-1.468418
H	2.022738	-1.446035	1.165633
H	4.386648	-1.577554	2.156433
H	4.926399	-1.460868	0.480740
H	3.993701	-2.857744	1.005073

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	1.738039
S1	C12	1.807431
O2	C8	1.225182
O3	C13	1.367998
O3	N6	1.380770
O4	C13	1.213825
N5	C8	1.330283
N5	C9	1.449835
N5	C10	1.450027
N6	C11	1.272365
N7	C14	1.444739
N7	H24	1.008329
N7	C13	1.327235
C8	C11	1.508896
C9	H16	1.089835
C9	H15	1.084381
C9	H17	1.090066
C10	H18	1.090090
C10	H20	1.089126
C10	H19	1.085781
C12	H22	1.086224
C12	H21	1.088156
C12	H23	1.086930
C14	H25	1.089497
C14	H27	1.087500
C14	H26	1.084938

Solvation input


CPCM Dielectric	-0.04811170Eh
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	-1062.77067554	Eh
Nuclear Repulsion	1059.07780406	Eh
Electronic Energy	-2121.84847961	Eh
One Electron Energy	-3559.85915139	Eh
Two Electron Energy	1438.01067178	Eh
Potential Energy	-2122.14281740	Eh
Kinetic Energy	1059.37214186	Eh
Virial Ratio	2.00320806
Dispersion correction	-0.010556972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.38043	6.43282	-2.94761
y	-11.52061	8.89587	-2.62475
z	-0.19986	-0.50507	-0.70493
μ [Debye]			10.19087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1062.77067554	Eh
Final Single Point Energy	-1062.78123252
CPCM Dielectric	-0.0481117	Eh
Nuclear Repulsion	1059.07780406	Eh
Dispersion correction	-0.010556972	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License