ethaboxam_CONF157_octanol

Title:	ethaboxam_CONF157_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397052
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_CONF157_octanol
S	-2.178195	-1.468181	0.808096
S	3.630900	1.195724	0.795488
O	0.505970	-2.054324	0.088230
N	1.153261	-0.130155	-0.884975
N	-3.101565	0.781460	-0.037789
N	-4.650563	-0.479461	1.164745
N	3.528329	0.493355	-3.195969
C	-1.810401	0.729223	-0.447915
C	-1.120701	-0.402610	-0.087634
C	-1.297603	1.915737	-1.201784
C	2.503753	-0.606008	-1.054973
C	-3.441128	-0.291244	0.635843
C	0.225320	-0.919770	-0.284186
C	3.410925	-0.373471	0.119920
C	-0.734018	2.982853	-0.264012
C	-5.749373	0.447158	0.965866
C	4.168662	-1.301656	0.764830
C	-6.424192	0.308553	-0.388086
C	4.941232	-0.741426	1.817489
C	3.070222	0.004309	-2.262732
C	4.750019	0.598445	1.946456
H	-0.555803	1.624236	-1.946448
H	-2.132880	2.335885	-1.763794
H	2.473558	-1.683995	-1.236914
H	0.982091	0.853165	-1.021262
H	-0.380583	3.842953	-0.832977
H	0.103711	2.604228	0.324400
H	-1.497148	3.332499	0.431550
H	-4.855557	-1.355599	1.617311
H	-6.465839	0.257095	1.764011
H	-5.382633	1.464144	1.106016
H	4.176084	-2.348781	0.494786
H	-5.729915	0.512492	-1.203226
H	-6.831509	-0.693687	-0.526876
H	-7.249039	1.017981	-0.467538
H	5.606571	-1.311701	2.449706
H	5.201199	1.269221	2.662406

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	C12	1.734892
S1	C9	1.748161
S2	C21	1.712862
S2	C14	1.722543
O3	C13	1.226650
N4	H25	1.007369
N4	C13	1.358497
N4	C11	1.441931
N5	C8	1.355742
N5	C12	1.311403
N6	H29	1.007202
N6	C16	1.451054
N6	C12	1.333378
N7	C20	1.148895
C8	C10	1.496361
C8	C9	1.373512
C9	C13	1.455287
C10	H22	1.090763
C10	C15	1.528326
C10	H23	1.090902
C11	C14	1.502467
C11	H24	1.093650
C11	C20	1.466989
C14	C17	1.360736
C15	H28	1.090150
C15	H27	1.091501
C15	H26	1.090142
C16	H30	1.089258
C16	C18	1.519137
C16	H31	1.090138
C17	C19	1.420849
C17	H32	1.081411
C18	H33	1.089984
C18	H34	1.090713
C18	H35	1.090859
C19	H36	1.080550
C19	C21	1.359577
C21	H37	1.079856

Solvation input


CPCM Dielectric	-0.03753517Eh
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	-1633.85591645	Eh
Nuclear Repulsion	1884.90052354	Eh
Electronic Energy	-3518.75643999	Eh
One Electron Energy	-5983.99095881	Eh
Two Electron Energy	2465.23451883	Eh
Potential Energy	-3262.72279456	Eh
Kinetic Energy	1628.86687812	Eh
Virial Ratio	2.00306289
Dispersion correction	-0.017054525	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.07910	20.20041	-1.87870
y	10.61389	-10.09555	0.51834
z	0.90701	0.76709	1.67410
μ [Debye]			6.53039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85591645	Eh
Final Single Point Energy	-1633.87297097
CPCM Dielectric	-0.03753517	Eh
Nuclear Repulsion	1884.90052354	Eh
Dispersion correction	-0.017054525	Eh

Report data

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