ethaboxam_CONF227_gas

Title:	ethaboxam_CONF227_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397087
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_CONF227_gas
S	-2.533071	-0.726407	-1.675327
S	2.983616	-1.231603	1.555349
O	0.228792	-1.483389	-2.090336
N	1.236374	-0.073141	-0.636185
N	-2.945261	0.678605	0.440314
N	-4.895644	0.129249	-0.709274
N	3.456899	1.273331	-2.857450
C	-1.603018	0.522039	0.350971
C	-1.168303	-0.200245	-0.732368
C	-0.745086	1.120140	1.432003
C	2.563513	-0.419137	-1.068241
C	-3.561158	0.091906	-0.550638
C	0.132476	-0.642228	-1.218785
C	3.505297	-0.473086	0.101492
C	-1.517871	1.530928	2.677410
C	-5.768362	0.677765	0.308949
C	4.788887	-0.034355	0.199604
C	-5.978653	-0.248905	1.496895
C	5.364241	-0.317583	1.467547
C	3.066394	0.521847	-2.081046
C	4.502328	-0.960992	2.297921
H	0.036788	0.408809	1.710541
H	-0.230985	2.003980	1.034074
H	2.496763	-1.400325	-1.548213
H	1.140896	0.781495	-0.113482
H	-2.268326	2.285240	2.452127
H	-0.832315	1.939831	3.419241
H	-2.029631	0.679741	3.124500
H	-5.304960	-0.460205	-1.412031
H	-5.345500	1.625041	0.641853
H	-6.719465	0.906231	-0.173294
H	5.306586	0.477041	-0.599815
H	-6.413593	-1.200212	1.188988
H	-5.034239	-0.449117	2.000568
H	-6.655340	0.208246	2.219358
H	6.371444	-0.045304	1.745689
H	4.676527	-1.282345	3.312453

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	1.729602
S1	C9	1.740290
S2	C14	1.720814
S2	C21	1.712054
O3	C13	1.215084
N4	H25	1.006348
N4	C13	1.371814
N4	C11	1.437944
N5	C8	1.354294
N5	C12	1.305960
N6	C12	1.344401
N6	H29	1.004422
N6	C16	1.448891
N7	C20	1.148924
C8	C10	1.504128
C8	C9	1.372696
C9	C13	1.457387
C10	H22	1.093116
C10	H23	1.097188
C10	C15	1.522164
C11	C14	1.502712
C11	H24	1.094330
C11	C20	1.471093
C14	C17	1.360042
C15	H26	1.087622
C15	H27	1.089726
C15	H28	1.089177
C16	H30	1.089481
C16	H31	1.090574
C16	C18	1.521235
C17	H32	1.081022
C17	C19	1.420890
C18	H34	1.088894
C18	H35	1.090342
C18	H33	1.090397
C19	C21	1.358819
C19	H36	1.079795
C21	H37	1.078373

Total SCF energy

	Value	Units
Total Energy	-1633.82737356	Eh
Nuclear Repulsion	1881.28218731	Eh
Electronic Energy	-3515.10956087	Eh
One Electron Energy	-5976.28084465	Eh
Two Electron Energy	2461.17128378	Eh
Potential Energy	-3262.76553337	Eh
Kinetic Energy	1628.93815981	Eh
Virial Ratio	2.00300147
Dispersion correction	-0.016878767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.36139	18.03953	-1.32186
y	7.89267	-7.87308	0.01959
z	18.46286	-16.56603	1.89683
μ [Debye]			5.87681

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.82737356	Eh
Final Single Point Energy	-1633.84425233
Nuclear Repulsion	1881.28218731	Eh
Dispersion correction	-0.016878767	Eh

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