ethaboxam_CONF201_octanol

Title:	ethaboxam_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397036
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H16N4OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
ethaboxam_CONF201_octanol
S	-2.630383	-0.446525	-1.608731
S	3.448038	-1.422985	1.519813
O	0.069705	-1.313019	-2.024941
N	1.170914	-0.009120	-0.554744
N	-2.979644	1.123202	0.400411
N	-4.954902	0.553867	-0.696941
N	3.321731	0.632328	-3.123208
C	-1.643529	0.913048	0.320496
C	-1.237220	0.091572	-0.703032
C	-0.796382	1.533868	1.388876
C	2.463854	-0.521361	-0.931655
C	-3.630529	0.484625	-0.541600
C	0.034355	-0.455782	-1.148483
C	3.444177	-0.331477	0.188726
C	-0.383513	0.525373	2.458644
C	-5.810676	1.219218	0.268780
C	4.334997	0.681215	0.376139
C	-6.040454	0.413142	1.535693
C	5.036770	0.569628	1.606063
C	2.956793	0.128827	-2.157116
C	4.660972	-0.522236	2.324223
H	0.081412	2.029315	0.968802
H	-1.383577	2.328615	1.849571
H	2.363895	-1.583855	-1.169958
H	1.170304	0.842770	-0.016531
H	0.204023	-0.293871	2.044542
H	-1.260007	0.094815	2.943439
H	0.218655	1.010754	3.226869
H	-5.398968	-0.069927	-1.351230
H	-5.376314	2.189684	0.507956
H	-6.757952	1.412149	-0.233594
H	4.491025	1.482200	-0.334094
H	-6.704519	0.957518	2.208468
H	-6.504611	-0.548867	1.315278
H	-5.106415	0.229250	2.066657
H	5.789569	1.270699	1.936219
H	5.031948	-0.846670	3.285010

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C9	1.746637
S1	C12	1.733811
S2	C14	1.721394
S2	C21	1.711617
O3	C13	1.226492
N4	C13	1.357866
N4	C11	1.440884
N4	H25	1.007666
N5	C8	1.354900
N5	C12	1.311036
N6	C16	1.451778
N6	C12	1.335249
N6	H29	1.007178
N7	C20	1.148924
C8	C10	1.498169
C8	C9	1.373870
C9	C13	1.454279
C10	H23	1.090257
C10	C15	1.527065
C10	H22	1.091995
C11	C20	1.472239
C11	C14	1.500781
C11	H24	1.093469
C14	C17	1.361701
C15	H27	1.090251
C15	H28	1.090124
C15	H26	1.089881
C16	H30	1.089807
C16	H31	1.089465
C16	C18	1.519087
C17	H32	1.081828
C17	C19	1.420440
C18	H34	1.090636
C18	H35	1.090031
C18	H33	1.090850
C19	H36	1.080375
C19	C21	1.359833
C21	H37	1.079811

Solvation input


CPCM Dielectric	-0.03852390Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85640992	Eh
Nuclear Repulsion	1884.86560141	Eh
Electronic Energy	-3518.72201133	Eh
One Electron Energy	-5983.59155803	Eh
Two Electron Energy	2464.86954670	Eh
Potential Energy	-3262.73464867	Eh
Kinetic Energy	1628.87823875	Eh
Virial Ratio	2.00305620
Dispersion correction	-0.017628609	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.02482	16.56809	-1.45673
y	9.02899	-8.26334	0.76565
z	18.55240	-15.56316	2.98924
μ [Debye]			8.67340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85640992	Eh
Final Single Point Energy	-1633.87403853
CPCM Dielectric	-0.0385239	Eh
Nuclear Repulsion	1884.86560141	Eh
Dispersion correction	-0.017628609	Eh

Report data

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