ethaboxam_CONF40_octanol

Title:	ethaboxam_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397013
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_CONF40_octanol
S	-1.799829	0.957160	-0.150851
S	3.613012	-0.533740	1.465727
O	0.482891	-2.216719	-0.730115
N	1.010543	-0.022544	-0.726608
N	-3.433567	-0.937190	0.434113
N	-4.356947	1.195107	0.628480
N	2.960117	0.756560	-3.385386
C	-2.263828	-1.542209	0.131138
C	-1.230084	-0.695342	-0.208352
C	-2.187649	-3.039168	0.195846
C	2.400355	-0.245678	-1.032529
C	-3.353030	0.366631	0.346328
C	0.130315	-1.054208	-0.569239
C	3.307692	0.335929	0.013674
C	-3.473412	-3.714937	0.644620
C	-4.329057	2.626838	0.414272
C	3.904257	1.560707	0.035136
C	-4.608997	3.037992	-1.022072
C	4.622501	1.796493	1.237677
C	2.722543	0.314018	-2.352151
C	4.548168	0.749779	2.103349
H	-1.899323	-3.420068	-0.786080
H	-1.371113	-3.322498	0.863914
H	2.553252	-1.325963	-1.111357
H	0.768813	0.924978	-0.474339
H	-3.777513	-3.401113	1.643027
H	-3.324269	-4.794997	0.669639
H	-4.301216	-3.513876	-0.035135
H	-5.247481	0.755681	0.811654
H	-5.071362	3.063866	1.080592
H	-3.363112	3.016561	0.747242
H	3.839354	2.273195	-0.776798
H	-5.601142	2.712532	-1.336661
H	-4.568221	4.124128	-1.112828
H	-3.879157	2.620923	-1.717205
H	5.169655	2.704807	1.445560
H	5.000610	0.660229	3.079911

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	1.748908
S1	C12	1.734458
S2	C14	1.719884
S2	C21	1.711286
O3	C13	1.225407
N4	C13	1.365246
N4	C11	1.440470
N4	H25	1.009887
N5	C12	1.309252
N5	C8	1.351344
N6	H29	1.009801
N6	C16	1.447935
N6	C12	1.331853
N7	C20	1.148851
C8	C10	1.500292
C8	C9	1.378791
C9	C13	1.452484
C10	H22	1.091969
C10	C15	1.520279
C10	H23	1.092393
C11	C14	1.502021
C11	H24	1.093895
C11	C20	1.469172
C14	C17	1.362509
C15	H26	1.089853
C15	H27	1.090596
C15	H28	1.089840
C16	H31	1.093528
C16	H30	1.089033
C16	C18	1.520032
C17	C19	1.420413
C17	H32	1.082168
C18	H34	1.090684
C18	H33	1.090524
C18	H35	1.090790
C19	C21	1.360340
C19	H36	1.080568
C21	H37	1.079998

Solvation input


CPCM Dielectric	-0.03498307Eh
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	-1633.85554777	Eh
Nuclear Repulsion	1872.50983200	Eh
Electronic Energy	-3506.36537977	Eh
One Electron Energy	-5959.02148758	Eh
Two Electron Energy	2452.65610781	Eh
Potential Energy	-3262.71189069	Eh
Kinetic Energy	1628.85634292	Eh
Virial Ratio	2.00306915
Dispersion correction	-0.015993423	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.09073	21.39986	-1.69087
y	2.79824	-0.26795	2.53029
z	3.20707	-1.04985	2.15722
μ [Debye]			9.48162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85554777	Eh
Final Single Point Energy	-1633.87154119
CPCM Dielectric	-0.03498307	Eh
Nuclear Repulsion	1872.509832	Eh
Dispersion correction	-0.015993423	Eh

Report data

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