ethaboxam_CONF248_octanol

Title:	ethaboxam_CONF248_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397025
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_CONF248_octanol
S	-2.130280	0.491507	1.363967
S	3.883408	0.886398	-1.319450
O	0.589827	-0.328341	1.820140
N	1.197715	-0.913642	-0.273543
N	-3.076147	-0.148671	-0.945655
N	-4.639897	0.815505	0.488184
N	3.574555	-3.015469	-1.405846
C	-1.775991	-0.513311	-0.964407
C	-1.071455	-0.244864	0.188415
C	-1.233880	-1.173115	-2.199477
C	2.564590	-1.150743	0.124830
C	-3.412015	0.387688	0.205412
C	0.285819	-0.488656	0.642019
C	3.443457	0.067549	0.131161
C	-2.294117	-1.624681	-3.191335
C	-5.015745	1.435834	1.740503
C	3.965619	0.686454	1.225512
C	-6.513963	1.643310	1.803702
C	4.733671	1.833640	0.892084
C	3.125966	-2.196638	-0.736822
C	4.774172	2.060735	-0.448269
H	-0.553006	-0.477911	-2.703154
H	-0.627986	-2.035024	-1.908993
H	2.562165	-1.554191	1.140935
H	1.014452	-0.795827	-1.258323
H	-2.884810	-0.790726	-3.566849
H	-2.978216	-2.349079	-2.750008
H	-1.812987	-2.102207	-4.045076
H	-5.319282	0.762102	-0.256876
H	-4.700440	0.796262	2.571049
H	-4.500419	2.394809	1.859411
H	3.808485	0.331715	2.234827
H	-6.860878	2.296025	1.001469
H	-7.049527	0.696046	1.733219
H	-6.781922	2.110189	2.750337
H	5.233448	2.459071	1.617817
H	5.282444	2.855779	-0.973314

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	1.745072
S1	C12	1.730859
S2	C21	1.712158
S2	C14	1.722888
O3	C13	1.227229
N4	C13	1.360302
N4	C11	1.443352
N4	H25	1.008592
N5	C12	1.313561
N5	C8	1.350452
N6	C16	1.447195
N6	H29	1.009718
N6	C12	1.330670
N7	C20	1.148612
C8	C9	1.377474
C8	C10	1.501540
C9	C13	1.451683
C10	C15	1.520459
C10	H22	1.095714
C10	H23	1.092875
C11	C20	1.466794
C11	H24	1.093273
C11	C14	1.502226
C14	C17	1.361360
C15	H28	1.090133
C15	H26	1.088765
C15	H27	1.089731
C16	C18	1.513835
C16	H30	1.094658
C16	H31	1.095141
C17	C19	1.420251
C17	H32	1.081318
C18	H34	1.090461
C18	H35	1.088988
C18	H33	1.090855
C19	H36	1.080569
C19	C21	1.360058
C21	H37	1.079865

Solvation input


CPCM Dielectric	-0.03723252Eh
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	-1633.85698119	Eh
Nuclear Repulsion	1865.99965214	Eh
Electronic Energy	-3499.85663333	Eh
One Electron Energy	-5946.16408066	Eh
Two Electron Energy	2446.30744733	Eh
Potential Energy	-3262.72265634	Eh
Kinetic Energy	1628.86567515	Eh
Virial Ratio	2.00306428
Dispersion correction	-0.015879874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.40235	23.30105	-2.10130
y	3.94380	-2.01737	1.92643
z	-1.96060	1.95821	-0.00239
μ [Debye]			7.24596

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85698119	Eh
Final Single Point Energy	-1633.87286106
CPCM Dielectric	-0.03723252	Eh
Nuclear Repulsion	1865.99965214	Eh
Dispersion correction	-0.015879874	Eh

Report data

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