Oxamyl_CONF3_water

Title:	Oxamyl_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381916
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_CONF3_water
S	-0.303721	2.018001	0.202983
O	-2.500360	0.271377	-1.540455
O	1.605328	0.126784	-0.310756
O	2.480135	-1.961320	-0.116258
N	-2.429299	-1.103187	0.272928
N	0.377292	-0.479226	-0.449884
N	3.791528	-0.097123	-0.196189
C	-1.940578	-0.171100	-0.543949
C	-3.662840	-1.793964	-0.051212
C	-1.757183	-1.566746	1.473740
C	-0.561394	0.353620	-0.234661
C	-1.976947	2.588584	0.586120
C	2.638379	-0.764666	-0.205317
C	5.077179	-0.736671	-0.047935
H	-4.357146	-1.724138	0.785253
H	-3.462650	-2.848655	-0.243769
H	-4.132305	-1.363237	-0.928739
H	-2.510971	-1.787883	2.226233
H	-1.098179	-0.810327	1.889218
H	-1.183137	-2.474073	1.288570
H	-2.463763	1.945307	1.315637
H	-2.587428	2.688452	-0.306869
H	-1.851705	3.573140	1.034244
H	3.771965	0.905865	-0.302445
H	5.681316	-0.610389	-0.945487
H	4.950339	-1.799610	0.130995
H	5.619069	-0.311397	0.795079

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	1.740141
S1	C12	1.808879
O2	C8	1.225629
O3	N6	1.376473
O3	C13	1.368574
O4	C13	1.210353
N5	C8	1.332262
N5	C9	1.450470
N5	C10	1.452094
N6	C11	1.273218
N7	H24	1.008790
N7	C14	1.443572
N7	C13	1.332460
C8	C11	1.507693
C9	H15	1.089316
C9	H16	1.090655
C9	H17	1.084425
C10	H20	1.089522
C10	H18	1.087816
C10	H19	1.085854
C12	H23	1.088968
C12	H21	1.087654
C12	H22	1.086319
C14	H26	1.085331
C14	H25	1.089279
C14	H27	1.088658

Solvation input


CPCM Dielectric	-0.04743385Eh
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	-1062.76914330	Eh
Nuclear Repulsion	1054.90372320	Eh
Electronic Energy	-2117.67286650	Eh
One Electron Energy	-3552.39157571	Eh
Two Electron Energy	1434.71870921	Eh
Potential Energy	-2122.12697753	Eh
Kinetic Energy	1059.35783423	Eh
Virial Ratio	2.00322017
Dispersion correction	-0.010190209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.92254	3.94047	0.01793
y	-3.66352	4.87320	1.20968
z	6.93532	-4.63836	2.29696
μ [Debye]			6.59873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1062.7691433	Eh
Final Single Point Energy	-1062.77933351
CPCM Dielectric	-0.04743385	Eh
Nuclear Repulsion	1054.9037232	Eh
Dispersion correction	-0.010190209	Eh

Report data

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