dimethenamid_CONF124_octanol

Title:	dimethenamid_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368250
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_octanol
Cl	-0.285820	3.558474	1.669624
S	3.123325	-0.582401	-1.397751
O	-3.433091	-1.817252	-0.884512
O	-1.862056	1.159554	1.360276
N	-0.376962	-0.179194	0.301948
C	-1.375140	-1.259233	0.167904
C	0.972997	-0.390997	-0.069563
C	-2.363843	-0.907706	-0.944832
C	-0.729965	-2.611160	-0.084761
C	1.959261	-0.854809	0.865309
C	1.452212	-0.190382	-1.332664
C	-0.753451	0.983012	0.895378
C	3.169477	-1.000929	0.267764
C	1.679737	-1.108197	2.309502
C	0.726739	0.288614	-2.539922
C	0.314372	2.070013	0.906929
C	-4.446362	-1.520401	-1.811302
H	-1.925661	-1.310444	1.111328
H	-2.729374	0.120292	-0.828724
H	-1.858197	-0.963284	-1.920212
H	-1.506637	-3.374376	-0.118029
H	-0.039736	-2.896581	0.708068
H	-0.195414	-2.644564	-1.035224
H	4.093444	-1.329526	0.721352
H	0.889644	-1.849111	2.447003
H	2.568981	-1.473229	2.822441
H	1.353818	-0.199309	2.820847
H	-0.231811	0.724807	-2.263733
H	1.295090	1.051829	-3.072699
H	0.534257	-0.523477	-3.243529
H	1.202530	1.753598	1.452011
H	0.619969	2.313630	-0.110245
H	-4.081715	-1.534436	-2.847295
H	-4.898929	-0.536698	-1.628765
H	-5.224846	-2.277853	-1.713341

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	1.776922
S2	C13	1.717916
S2	C11	1.717712
O3	C17	1.404912
O3	C8	1.405064
O4	C12	1.215032
N5	C12	1.358170
N5	C6	1.476757
N5	C7	1.416076
C6	C9	1.519144
C6	H18	1.093501
C6	C8	1.529473
C7	C11	1.365766
C7	C10	1.435905
C8	H20	1.100060
C8	H19	1.097212
C9	H23	1.090981
C9	H21	1.089415
C9	H22	1.089247
C10	C14	1.492660
C10	C13	1.357584
C11	C15	1.487690
C12	C16	1.523795
C13	H24	1.080478
C14	H26	1.089546
C14	H25	1.091837
C14	H27	1.092600
C15	H30	1.091606
C15	H29	1.090583
C15	H28	1.088744
C16	H31	1.089063
C16	H32	1.089670
C17	H33	1.098383
C17	H35	1.090581
C17	H34	1.098093

Solvation input


CPCM Dielectric	-0.02851616Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.81409007	Eh
Nuclear Repulsion	1557.06107386	Eh
Electronic Energy	-3088.87516393	Eh
One Electron Energy	-5196.26591535	Eh
Two Electron Energy	2107.39075142	Eh
Potential Energy	-3059.19886910	Eh
Kinetic Energy	1527.38477903	Eh
Virial Ratio	2.00289993
Dispersion correction	-0.019767534	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.12982	10.69402	1.56420
y	-18.86726	17.70655	-1.16071
z	-8.64625	7.11997	-1.52629
μ [Debye]			6.28987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81409007	Eh
Final Single Point Energy	-1531.83385761
CPCM Dielectric	-0.02851616	Eh
Nuclear Repulsion	1557.06107386	Eh
Dispersion correction	-0.019767534	Eh

Report data

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