ethaboxam_CONF50_octanol

Title:	ethaboxam_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397010
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_CONF50_octanol
S	-1.777152	0.893658	-0.303408
S	3.630763	-0.216886	1.631375
O	0.552963	-2.304060	-0.271480
N	1.040258	-0.149453	-0.727252
N	-3.491902	-0.965661	0.144550
N	-4.430333	1.162519	0.004790
N	3.151346	0.145549	-3.361871
C	-2.296840	-1.587039	0.040638
C	-1.218866	-0.763015	-0.206968
C	-2.246432	-3.078301	0.198365
C	2.450363	-0.387973	-0.896711
C	-3.392098	0.329651	-0.018074
C	0.169942	-1.146346	-0.393527
C	3.288163	0.405508	0.064934
C	-3.605431	-3.737048	0.369732
C	-4.337339	2.606119	-0.038169
C	3.795483	1.660467	-0.090308
C	-4.043482	3.237924	1.311811
C	4.472475	2.123273	1.068961
C	2.848451	-0.084825	-2.277918
C	4.460121	1.211537	2.077921
H	-1.735419	-3.508522	-0.664676
H	-1.612426	-3.317853	1.055202
H	2.622564	-1.458936	-0.757067
H	0.752739	0.816553	-0.779497
H	-3.475634	-4.815160	0.468733
H	-4.256406	-3.561529	-0.486201
H	-4.123321	-3.384992	1.261104
H	-5.319994	0.745600	0.237372
H	-3.580509	2.892312	-0.772986
H	-5.284809	2.976242	-0.427085
H	3.694939	2.238113	-0.999337
H	-3.986221	4.322010	1.211155
H	-4.831624	3.009470	2.029250
H	-3.096202	2.892685	1.727196
H	4.948110	3.090304	1.144458
H	4.901385	1.300535	3.059238

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	1.734235
S1	C9	1.750871
S2	C21	1.711032
S2	C14	1.720025
O3	C13	1.225521
N4	C13	1.364778
N4	C11	1.440140
N4	H25	1.009239
N5	C12	1.309290
N5	C8	1.350956
N6	C16	1.447230
N6	C12	1.331211
N6	H29	1.009660
N7	C20	1.148813
C8	C10	1.500427
C8	C9	1.379258
C9	C13	1.452768
C10	H22	1.091359
C10	C15	1.519932
C10	H23	1.092483
C11	H24	1.093671
C11	C20	1.469049
C11	C14	1.502093
C14	C17	1.362496
C15	H26	1.090401
C15	H28	1.089356
C15	H27	1.089586
C16	H30	1.093002
C16	H31	1.089012
C16	C18	1.519202
C17	C19	1.420004
C17	H32	1.081720
C18	H33	1.090254
C18	H35	1.090447
C18	H34	1.089990
C19	C21	1.359932
C19	H36	1.080314
C21	H37	1.079638

Solvation input


CPCM Dielectric	-0.03526866Eh
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	-1633.85544020	Eh
Nuclear Repulsion	1871.40154964	Eh
Electronic Energy	-3505.25698984	Eh
One Electron Energy	-5956.80747416	Eh
Two Electron Energy	2451.55048432	Eh
Potential Energy	-3262.71956216	Eh
Kinetic Energy	1628.86412196	Eh
Virial Ratio	2.00306429
Dispersion correction	-0.015961842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.73459	20.87641	-1.85818
y	3.86166	-0.93522	2.92644
z	6.55924	-4.80604	1.75320
μ [Debye]			9.87402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8554402	Eh
Final Single Point Energy	-1633.87140205
CPCM Dielectric	-0.03526866	Eh
Nuclear Repulsion	1871.40154964	Eh
Dispersion correction	-0.015961842	Eh

Report data

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