dimethenamid_CONF59_octanol

Title:	dimethenamid_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368242
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_CONF59_octanol
Cl	-0.014121	3.362205	0.790322
S	2.320463	-0.083483	-1.715626
O	-1.854334	-1.326906	-1.758492
O	-2.012270	1.151682	2.085292
N	-0.718652	-0.130810	0.745168
C	-1.803234	-1.132999	0.627873
C	0.502279	-0.282944	0.041873
C	-1.627275	-2.039590	-0.574515
C	-1.927195	-1.987062	1.885223
C	1.606880	-1.051265	0.543218
C	0.740030	0.309953	-1.167668
C	-0.938866	0.937863	1.545881
C	2.655635	-1.022534	-0.318971
C	1.616543	-1.762321	1.855590
C	-0.129230	1.204347	-1.979727
C	0.215337	1.893410	1.790377
C	-1.541668	-2.067572	-2.909062
H	-2.735057	-0.579215	0.490026
H	-0.631639	-2.506207	-0.568531
H	-2.351930	-2.860321	-0.474808
H	-2.853236	-2.562131	1.846209
H	-1.958806	-1.383867	2.790325
H	-1.102273	-2.693665	1.975971
H	3.617824	-1.499177	-0.201436
H	1.097186	-2.720572	1.801221
H	2.636899	-1.965399	2.178997
H	1.130487	-1.174708	2.636049
H	0.341327	2.175693	-2.133414
H	-0.327777	0.780135	-2.964659
H	-1.084920	1.373887	-1.490271
H	0.182835	2.203730	2.832860
H	1.200074	1.493309	1.570112
H	-2.131364	-2.990128	-2.981404
H	-0.480518	-2.343292	-2.948715
H	-1.768985	-1.452807	-3.779931

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	1.791681
S2	C11	1.718377
S2	C13	1.716043
O3	C17	1.403623
O3	C8	1.400456
O4	C12	1.220196
N5	C12	1.353402
N5	C6	1.481371
N5	C7	1.417195
C6	H18	1.092691
C6	C9	1.525031
C6	C8	1.516115
C7	C10	1.435899
C7	C11	1.367860
C8	H20	1.099393
C8	H19	1.099572
C9	H23	1.089963
C9	H21	1.090770
C9	H22	1.088142
C10	C13	1.357970
C10	C14	1.492653
C11	C15	1.488285
C12	C16	1.518233
C13	H24	1.080190
C14	H25	1.091299
C14	H26	1.089477
C14	H27	1.091172
C15	H28	1.090209
C15	H29	1.090627
C15	H30	1.087039
C16	H32	1.085497
C16	H31	1.088175
C17	H34	1.097102
C17	H35	1.089964
C17	H33	1.097308

Solvation input


CPCM Dielectric	-0.02531707Eh
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	-1531.81216866	Eh
Nuclear Repulsion	1614.21849420	Eh
Electronic Energy	-3146.03066287	Eh
One Electron Energy	-5311.16228312	Eh
Two Electron Energy	2165.13162026	Eh
Potential Energy	-3059.21908734	Eh
Kinetic Energy	1527.40691868	Eh
Virial Ratio	2.00288414
Dispersion correction	-0.022115725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.15615	7.61049	1.45434
y	-22.56657	20.24956	-2.31701
z	-0.76166	0.33410	-0.42756
μ [Debye]			7.03781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81216866	Eh
Final Single Point Energy	-1531.83428439
CPCM Dielectric	-0.02531707	Eh
Nuclear Repulsion	1614.2184942	Eh
Dispersion correction	-0.022115725	Eh

Report data

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