dimethenamid_CONF92_octanol

Title:	dimethenamid_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368236
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_CONF92_octanol
Cl	-0.331958	3.585396	1.550398
S	3.157629	-0.584562	-1.320502
O	-3.198006	-1.900143	-1.476284
O	-1.964987	1.273583	1.007746
N	-0.400318	-0.172127	0.247967
C	-1.403402	-1.236219	0.057511
C	0.960309	-0.404782	-0.068121
C	-2.094126	-1.047874	-1.299734
C	-0.806732	-2.626169	0.182453
C	1.906224	-0.903306	0.890585
C	1.493281	-0.167631	-1.305774
C	-0.808891	1.033036	0.720878
C	3.136570	-1.046065	0.331877
C	1.589713	-1.195709	2.322640
C	0.839534	0.398227	-2.517453
C	0.296404	2.071371	0.865394
C	-4.370718	-1.464409	-0.830706
H	-2.136849	-1.113321	0.856399
H	-2.391770	0.001005	-1.428991
H	-1.385909	-1.289180	-2.097089
H	-0.338843	-2.784981	1.153554
H	-0.073802	-2.840205	-0.596685
H	-1.605142	-3.362924	0.091793
H	4.040042	-1.396245	0.809563
H	1.565052	-2.268323	2.520045
H	2.338862	-0.764106	2.986405
H	0.621460	-0.790298	2.613287
H	-0.118481	0.850464	-2.266273
H	1.455653	1.172143	-2.976711
H	0.658907	-0.365586	-3.275809
H	1.091949	1.713485	1.518623
H	0.740069	2.301118	-0.102990
H	-4.294552	-1.483949	0.261579
H	-5.177381	-2.137848	-1.121430
H	-4.648451	-0.447510	-1.131831

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	1.776609
S2	C11	1.715839
S2	C13	1.715746
O3	C17	1.407796
O3	C8	1.405732
O4	C12	1.215201
N5	C6	1.474701
N5	C12	1.357569
N5	C7	1.416102
C6	C8	1.534499
C6	H18	1.091453
C6	C9	1.517757
C7	C11	1.368241
C7	C10	1.436105
C8	H19	1.097928
C8	H20	1.093423
C9	H23	1.090177
C9	H21	1.089577
C9	H22	1.090896
C10	C14	1.495480
C10	C13	1.358781
C11	C15	1.488538
C12	C16	1.523385
C13	H24	1.080311
C14	H25	1.090907
C14	H26	1.089995
C14	H27	1.089196
C15	H28	1.088762
C15	H29	1.090627
C15	H30	1.091394
C16	H32	1.089674
C16	H31	1.089808
C17	H34	1.090296
C17	H33	1.095112
C17	H35	1.096310

Solvation input


CPCM Dielectric	-0.02741354Eh
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	-1531.81261336	Eh
Nuclear Repulsion	1564.40701387	Eh
Electronic Energy	-3096.21962724	Eh
One Electron Energy	-5210.83090445	Eh
Two Electron Energy	2114.61127721	Eh
Potential Energy	-3059.21002712	Eh
Kinetic Energy	1527.39741376	Eh
Virial Ratio	2.00289067
Dispersion correction	-0.020360004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.80811	10.41034	1.60223
y	-18.97796	17.79669	-1.18127
z	-4.02025	3.59581	-0.42444
μ [Debye]			5.17347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.81261336	Eh
Final Single Point Energy	-1531.83297337
CPCM Dielectric	-0.02741354	Eh
Nuclear Repulsion	1564.40701387	Eh
Dispersion correction	-0.020360004	Eh

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