ethaboxam_CONF243_octanol

Title:	ethaboxam_CONF243_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397026
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_CONF243_octanol
S	-2.207524	-1.388302	1.359578
S	3.500479	1.579584	-0.521386
O	0.586235	-1.943052	1.191325
N	1.170387	-0.714288	-0.608384
N	-3.085992	0.382887	-0.286956
N	-4.723939	-0.466141	1.136535
N	3.418715	-1.741130	-2.911017
C	-1.771008	0.238703	-0.567677
C	-1.101135	-0.676928	0.210714
C	-1.179107	1.080688	-1.662679
C	2.559990	-1.082690	-0.527604
C	-3.467354	-0.402171	0.692001
C	0.268852	-1.153584	0.307065
C	3.447083	-0.033679	0.081281
C	-2.151359	2.054721	-2.308833
C	-5.769390	0.415410	0.649972
C	4.293107	-0.195975	1.134971
C	-5.730307	1.804097	1.264482
C	4.996288	0.994361	1.461937
C	3.038526	-1.451895	-1.865622
C	4.666596	2.032718	0.648465
H	-0.330728	1.643744	-1.260167
H	-0.773459	0.423407	-2.439144
H	2.640340	-1.979093	0.092925
H	0.898910	-0.062849	-1.327205
H	-2.985166	1.540385	-2.785415
H	-1.632692	2.628068	-3.077511
H	-2.559961	2.761269	-1.587070
H	-4.920510	-1.008791	1.962381
H	-5.695908	0.477101	-0.435882
H	-6.718673	-0.070386	0.875073
H	4.410090	-1.134906	1.658647
H	-4.797706	2.318108	1.030571
H	-6.550263	2.408241	0.873474
H	-5.835687	1.761228	2.349534
H	5.712100	1.071941	2.267642
H	5.041304	3.044979	0.677236

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	1.746436
S1	C12	1.733576
S2	C21	1.712808
S2	C14	1.722985
O3	C13	1.227154
N4	H25	1.007361
N4	C11	1.439876
N4	C13	1.357863
N5	C12	1.311530
N5	C8	1.352323
N6	C12	1.334432
N6	H29	1.007537
N6	C16	1.451497
N7	C20	1.149370
C8	C9	1.375864
C8	C10	1.502769
C9	C13	1.453736
C10	C15	1.520371
C10	H22	1.094895
C10	H23	1.095202
C11	H24	1.093184
C11	C20	1.468197
C11	C14	1.502697
C14	C17	1.361014
C15	H27	1.090233
C15	H28	1.089545
C15	H26	1.089452
C16	H30	1.090085
C16	H31	1.089865
C16	C18	1.519079
C17	H32	1.081440
C17	C19	1.420658
C18	H34	1.090965
C18	H33	1.090260
C18	H35	1.091000
C19	C21	1.359639
C19	H36	1.080540
C21	H37	1.079771

Solvation input


CPCM Dielectric	-0.03734166Eh
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	-1633.85527676	Eh
Nuclear Repulsion	1874.31237171	Eh
Electronic Energy	-3508.16764847	Eh
One Electron Energy	-5962.71734564	Eh
Two Electron Energy	2454.54969717	Eh
Potential Energy	-3262.71345273	Eh
Kinetic Energy	1628.85817597	Eh
Virial Ratio	2.00306786
Dispersion correction	-0.016532344	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.96618	21.11238	-1.85380
y	14.84462	-13.06851	1.77610
z	-1.15244	2.28015	1.12771
μ [Debye]			7.12740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85527676	Eh
Final Single Point Energy	-1633.8718091
CPCM Dielectric	-0.03734166	Eh
Nuclear Repulsion	1874.31237171	Eh
Dispersion correction	-0.016532344	Eh

Report data

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