dimethenamid_CONF18_water

Title:	dimethenamid_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368224
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_CONF18_water
Cl	0.094016	3.115079	0.048304
S	3.131046	-0.332819	-1.057602
O	-3.413908	-1.629112	-1.307862
O	-2.128934	0.979606	1.468204
N	-0.481303	-0.171183	0.430841
C	-1.422569	-1.249361	0.066862
C	0.898692	-0.297333	0.138539
C	-2.280063	-0.810001	-1.129621
C	-0.717346	-2.561135	-0.223993
C	1.835051	-0.815009	1.095472
C	1.447697	0.013501	-1.071408
C	-0.957619	0.885273	1.126166
C	3.084738	-0.882195	0.569949
C	1.466667	-1.197768	2.489759
C	0.789601	0.544891	-2.294694
C	0.010881	2.005415	1.454281
C	-4.473838	-1.331109	-0.424039
H	-2.066405	-1.404373	0.935290
H	-2.579764	0.239872	-1.028884
H	-1.687756	-0.893348	-2.044031
H	-1.470066	-3.322531	-0.428470
H	-0.131627	-2.911283	0.625500
H	-0.064768	-2.498897	-1.095576
H	3.986508	-1.222040	1.057280
H	2.327247	-1.592640	3.027146
H	1.089162	-0.341809	3.053864
H	0.684745	-1.958792	2.504848
H	0.638852	-0.240656	-3.037050
H	-0.181318	0.972942	-2.056308
H	1.387183	1.327233	-2.762227
H	-0.376074	2.570083	2.298316
H	1.022673	1.678628	1.675603
H	-5.315475	-1.968794	-0.692670
H	-4.791571	-0.286298	-0.510524
H	-4.226095	-1.524771	0.624052

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	1.793052
S2	C11	1.718660
S2	C13	1.718395
O3	C17	1.411878
O3	C8	1.410077
O4	C12	1.223874
N5	C12	1.351463
N5	C6	1.476797
N5	C7	1.416242
C6	C9	1.517461
C6	H18	1.092118
C6	C8	1.536198
C7	C11	1.364550
C7	C10	1.435436
C8	H20	1.092666
C8	H19	1.096450
C9	H22	1.089637
C9	H21	1.090010
C9	H23	1.090591
C10	C14	1.492061
C10	C13	1.357353
C11	C15	1.487244
C12	C16	1.516697
C13	H24	1.079896
C14	H26	1.092424
C14	H25	1.088718
C14	H27	1.091232
C15	H30	1.089840
C15	H28	1.091284
C15	H29	1.087538
C16	H32	1.086046
C16	H31	1.086729
C17	H33	1.089568
C17	H35	1.094247
C17	H34	1.095474

Solvation input


CPCM Dielectric	-0.03051459Eh
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	-1531.80466700	Eh
Nuclear Repulsion	1594.86059801	Eh
Electronic Energy	-3126.66526501	Eh
One Electron Energy	-5272.07089309	Eh
Two Electron Energy	2145.40562808	Eh
Potential Energy	-3059.20836038	Eh
Kinetic Energy	1527.40369338	Eh
Virial Ratio	2.00288134
Dispersion correction	-0.021502170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.91336	12.39490	1.48154
y	-17.01968	16.13461	-0.88507
z	1.97519	-1.42666	0.54853
μ [Debye]			4.60283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.804667	Eh
Final Single Point Energy	-1531.82616917
CPCM Dielectric	-0.03051459	Eh
Nuclear Repulsion	1594.86059801	Eh
Dispersion correction	-0.021502170	Eh

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