ethaboxam_CONF161_octanol

Title:	ethaboxam_CONF161_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397050
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_CONF161_octanol
S	-2.505766	-1.518196	-0.723284
S	2.963754	-0.386705	1.762370
O	0.276900	-2.086859	-1.114788
N	1.182862	-0.087338	-0.569296
N	-2.996585	0.589829	0.670551
N	-4.902385	-0.628177	0.107442
N	3.301164	1.168940	-2.891504
C	-1.650864	0.554353	0.508807
C	-1.174694	-0.495253	-0.237095
C	-0.868993	1.658431	1.148448
C	2.507581	-0.449432	-0.994267
C	-3.584784	-0.421933	0.081253
C	0.136404	-0.954191	-0.670706
C	3.508341	-0.427025	0.133455
C	-0.819024	2.909248	0.272751
C	-5.831797	0.335532	0.667173
C	4.866080	-0.485739	0.059598
C	-6.093643	1.522534	-0.243601
C	5.478366	-0.494588	1.341331
C	2.954513	0.447873	-2.066877
C	4.569965	-0.441474	2.352474
H	-1.358793	1.902833	2.092500
H	0.137627	1.331118	1.410515
H	2.459433	-1.456552	-1.419228
H	1.014022	0.888191	-0.377764
H	-1.823224	3.278509	0.063074
H	-0.330988	2.719571	-0.684884
H	-0.268259	3.704286	0.775458
H	-5.288199	-1.384579	-0.434612
H	-6.758768	-0.202096	0.863097
H	-5.451467	0.671650	1.631844
H	5.413832	-0.523609	-0.872704
H	-5.182985	2.093099	-0.426364
H	-6.496884	1.201991	-1.204879
H	-6.820820	2.192882	0.216597
H	6.546842	-0.534767	1.498215
H	4.759434	-0.426857	3.415188

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	1.747726
S1	C12	1.735901
S2	C14	1.718012
S2	C21	1.712056
O3	C13	1.224698
N4	H25	1.008389
N4	C13	1.362642
N4	C11	1.437565
N5	C8	1.355870
N5	C12	1.310310
N6	C16	1.451151
N6	C12	1.333902
N6	H29	1.007382
N7	C20	1.148962
C8	C9	1.372873
C8	C10	1.496480
C9	C13	1.455205
C10	C15	1.527706
C10	H22	1.091270
C10	H23	1.090457
C11	C14	1.507906
C11	H24	1.094167
C11	C20	1.468127
C14	C17	1.361013
C15	H27	1.091431
C15	H26	1.090292
C15	H28	1.090019
C16	H31	1.090053
C16	H30	1.089360
C16	C18	1.518896
C17	C19	1.420497
C17	H32	1.081967
C18	H35	1.090841
C18	H33	1.090066
C18	H34	1.090599
C19	H36	1.080679
C19	C21	1.360303
C21	H37	1.079571

Solvation input


CPCM Dielectric	-0.03630994Eh
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	-1633.85540539	Eh
Nuclear Repulsion	1888.38178008	Eh
Electronic Energy	-3522.23718547	Eh
One Electron Energy	-5990.60382331	Eh
Two Electron Energy	2468.36663784	Eh
Potential Energy	-3262.72105630	Eh
Kinetic Energy	1628.86565091	Eh
Virial Ratio	2.00306333
Dispersion correction	-0.017226152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.26018	16.61582	-1.64437
y	15.70579	-15.17024	0.53555
z	5.48325	-3.81012	1.67312
μ [Debye]			6.11623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85540539	Eh
Final Single Point Energy	-1633.87263154
CPCM Dielectric	-0.03630994	Eh
Nuclear Repulsion	1888.38178008	Eh
Dispersion correction	-0.017226152	Eh

Report data

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