dimethenamid_CONF124_water

Title:	dimethenamid_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368227
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C12H18ClNO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
dimethenamid_CONF124_water
Cl	-0.265288	3.545421	1.729480
S	3.033419	-0.570531	-1.479742
O	-3.431139	-1.782597	-0.915645
O	-1.879152	1.186335	1.374302
N	-0.390752	-0.189553	0.372376
C	-1.403219	-1.252886	0.221662
C	0.943764	-0.397368	-0.056588
C	-2.320041	-0.918370	-0.954635
C	-0.775265	-2.625404	0.058599
C	1.970278	-0.867893	0.829408
C	1.367315	-0.181001	-1.337376
C	-0.761502	0.987697	0.930512
C	3.153055	-1.007281	0.177087
C	1.763220	-1.126435	2.284237
C	0.594715	0.320678	-2.505823
C	0.316580	2.061670	0.942820
C	-4.346951	-1.511733	-1.951119
H	-2.000911	-1.256355	1.135904
H	-2.650482	0.126574	-0.903684
H	-1.770653	-1.039280	-1.898158
H	-1.564962	-3.374060	0.011780
H	-0.138530	-2.887532	0.902225
H	-0.189570	-2.705392	-0.857781
H	4.095891	-1.337168	0.587338
H	1.016472	-1.902571	2.457542
H	2.689486	-1.445793	2.758930
H	1.416204	-0.230019	2.802340
H	-0.298842	0.848736	-2.176559
H	1.184022	1.012053	-3.107882
H	0.279488	-0.494954	-3.158763
H	1.207378	1.731338	1.474589
H	0.610695	2.313738	-0.075786
H	-3.894755	-1.633482	-2.942100
H	-4.748275	-0.493906	-1.886348
H	-5.174843	-2.214446	-1.862087

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.777335
S2	C13	1.717599
S2	C11	1.716946
O3	C17	1.408647
O3	C8	1.408172
O4	C12	1.218831
N5	C12	1.354581
N5	C6	1.475968
N5	C7	1.417085
C6	C9	1.518131
C6	H18	1.092285
C6	C8	1.528443
C7	C11	1.366246
C7	C10	1.435310
C8	H20	1.098491
C8	H19	1.097130
C9	H23	1.090499
C9	H21	1.089174
C9	H22	1.088966
C10	C13	1.357908
C10	C14	1.492060
C11	C15	1.487905
C12	C16	1.521785
C13	H24	1.079848
C14	H26	1.088711
C14	H25	1.090896
C14	H27	1.091976
C15	H30	1.091309
C15	H29	1.089843
C15	H28	1.088900
C16	H31	1.088769
C16	H32	1.089771
C17	H33	1.096060
C17	H35	1.089558
C17	H34	1.096005

Solvation input


CPCM Dielectric	-0.03611933Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.80697932	Eh
Nuclear Repulsion	1558.78806672	Eh
Electronic Energy	-3090.59504603	Eh
One Electron Energy	-5199.67713503	Eh
Two Electron Energy	2109.08208899	Eh
Potential Energy	-3059.20523722	Eh
Kinetic Energy	1527.39825790	Eh
Virial Ratio	2.00288643
Dispersion correction	-0.019819103	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.76016	10.51522	1.75506
y	-18.91067	17.68514	-1.22553
z	-8.77688	7.09386	-1.68302
μ [Debye]			6.92132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.80697932	Eh
Final Single Point Energy	-1531.82679842
CPCM Dielectric	-0.03611933	Eh
Nuclear Repulsion	1558.78806672	Eh
Dispersion correction	-0.019819103	Eh

Report data

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