Oxamyl_CONF2_gas

Title:	Oxamyl_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/381921
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_gas
S	-0.654413	1.847491	-1.011609
O	-2.056635	0.443093	1.814268
O	1.608419	0.432890	-0.404243
O	3.781924	0.370875	-0.716448
N	-2.380059	-1.102863	0.177838
N	0.558929	-0.155591	0.256011
N	2.865078	-1.095307	0.768049
C	-1.734038	-0.074890	0.768703
C	-3.482089	-1.743383	0.858981
C	-1.970426	-1.716548	-1.064850
C	-0.529343	0.453864	0.028362
C	-2.404952	2.273152	-0.836701
C	2.847170	-0.097933	-0.132689
C	4.086724	-1.739250	1.173178
H	-3.709056	-1.215610	1.779540
H	-3.234184	-2.779454	1.100663
H	-4.370961	-1.745223	0.225223
H	-1.447100	-2.659871	-0.895619
H	-1.320990	-1.066542	-1.643863
H	-2.852827	-1.923051	-1.670993
H	-2.560750	3.134018	-1.483470
H	-2.648004	2.551973	0.184692
H	-3.059183	1.471464	-1.172650
H	1.995712	-1.367187	1.194540
H	4.299762	-1.559573	2.228219
H	4.913286	-1.347895	0.587674
H	4.032158	-2.816443	1.010773

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	1.743381
S1	C12	1.810018
O2	C8	1.210612
O3	C13	1.374779
O3	N6	1.372470
O4	C13	1.197631
N5	C8	1.350257
N5	C9	1.445231
N5	C10	1.445227
N6	C11	1.267910
N7	C14	1.439170
N7	H24	1.005789
N7	C13	1.344025
C8	C11	1.509628
C9	H16	1.092387
C9	H15	1.085121
C9	H17	1.091671
C10	H18	1.091956
C10	H20	1.090268
C10	H19	1.086062
C12	H22	1.086305
C12	H21	1.087968
C12	H23	1.087926
C14	H25	1.091229
C14	H27	1.090733
C14	H26	1.085900

Total SCF energy

	Value	Units
Total Energy	-1062.74829812	Eh
Nuclear Repulsion	1060.30805542	Eh
Electronic Energy	-2123.05635355	Eh
One Electron Energy	-3561.82321214	Eh
Two Electron Energy	1438.76685859	Eh
Potential Energy	-2122.17668746	Eh
Kinetic Energy	1059.42838934	Eh
Virial Ratio	2.00313368
Dispersion correction	-0.010530068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.19739	7.23641	-1.96098
y	-10.84016	9.35152	-1.48864
z	1.03883	-1.22697	-0.18814
μ [Debye]			6.27617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1062.74829812	Eh
Final Single Point Energy	-1062.75882819
Nuclear Repulsion	1060.30805542	Eh
Dispersion correction	-0.010530068	Eh

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