ethaboxam_CONF205_octanol

Title:	ethaboxam_CONF205_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397034
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_CONF205_octanol
S	-2.647620	-1.095433	-1.112308
S	3.537234	-1.248152	1.639480
O	0.072123	-2.004971	-1.326320
N	1.163962	-0.155507	-0.631018
N	-2.975840	0.979470	0.375829
N	-4.969912	0.069790	-0.422860
N	3.364204	0.136861	-3.206346
C	-1.635365	0.787582	0.291503
C	-1.239863	-0.273838	-0.483353
C	-0.770867	1.752853	1.040344
C	2.479879	-0.686492	-0.881907
C	-3.639536	0.085416	-0.313986
C	0.035821	-0.879614	-0.841265
C	3.435058	-0.298329	0.209297
C	-0.527880	3.038267	0.250765
C	-5.826630	0.970687	0.325349
C	4.221845	0.810872	0.293940
C	-6.059358	0.535611	1.762060
C	4.915503	0.894102	1.530272
C	2.987191	-0.226771	-2.183624
C	4.640217	-0.153227	2.353569
H	-1.284576	1.998303	1.971524
H	0.174594	1.294508	1.332050
H	2.400028	-1.774794	-0.950152
H	1.115000	0.824856	-0.403830
H	0.080227	3.732310	0.831195
H	-1.468619	3.535323	0.013230
H	-0.008757	2.847487	-0.690143
H	-5.409548	-0.713552	-0.879119
H	-5.391972	1.969384	0.295251
H	-6.773664	1.022048	-0.210884
H	4.304814	1.547836	-0.493844
H	-6.722206	1.242307	2.263421
H	-6.526089	-0.449195	1.807416
H	-5.126113	0.498387	2.324326
H	5.591560	1.695439	1.791018
H	5.032669	-0.343491	3.341528

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	1.736554
S1	C9	1.747107
S2	C21	1.710367
S2	C14	1.719892
O3	C13	1.225979
N4	C13	1.356922
N4	C11	1.441016
N4	H25	1.007533
N5	C12	1.309836
N5	C8	1.356763
N6	C16	1.450999
N6	C12	1.334915
N6	H29	1.007510
N7	C20	1.149055
C8	C9	1.372383
C8	C10	1.496619
C9	C13	1.456858
C10	H22	1.091439
C10	C15	1.527994
C10	H23	1.090444
C11	C20	1.470774
C11	H24	1.093359
C11	C14	1.501254
C14	C17	1.362544
C15	H28	1.091418
C15	H27	1.090173
C15	H26	1.090132
C16	H30	1.089600
C16	H31	1.089522
C16	C18	1.519076
C17	H32	1.081944
C17	C19	1.420072
C18	H35	1.090172
C18	H34	1.090751
C18	H33	1.090940
C19	C21	1.360330
C19	H36	1.080362
C21	H37	1.079945

Solvation input


CPCM Dielectric	-0.03765801Eh
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	-1633.85698726	Eh
Nuclear Repulsion	1874.89953482	Eh
Electronic Energy	-3508.75652207	Eh
One Electron Energy	-5963.62410841	Eh
Two Electron Energy	2454.86758634	Eh
Potential Energy	-3262.72153959	Eh
Kinetic Energy	1628.86455234	Eh
Virial Ratio	2.00306498
Dispersion correction	-0.016947400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.71867	17.21982	-1.49885
y	17.67659	-16.20693	1.46966
z	11.80493	-9.37458	2.43036
μ [Debye]			8.16273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85698726	Eh
Final Single Point Energy	-1633.87393466
CPCM Dielectric	-0.03765801	Eh
Nuclear Repulsion	1874.89953482	Eh
Dispersion correction	-0.016947400	Eh

Report data

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