ethaboxam_CONF115_octanol

Title:	ethaboxam_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397063
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_CONF115_octanol
S	-2.035234	1.278227	-0.088518
S	3.339319	-1.227084	-0.755925
O	0.872819	-1.247410	0.786816
N	0.955803	0.947953	0.371699
N	-3.248756	-0.965189	-0.422248
N	-4.610494	0.896222	-0.757406
N	2.860248	0.086439	3.100795
C	-1.966424	-1.277208	-0.121325
C	-1.127967	-0.207820	0.089843
C	-1.614874	-2.725764	-0.012506
C	2.356637	1.015153	0.706135
C	-3.444473	0.328216	-0.453562
C	0.283662	-0.231044	0.432032
C	3.304701	0.436532	-0.305938
C	-1.788063	-3.238355	1.416957
C	-4.900166	2.307881	-0.619174
C	4.256069	1.148033	-0.974907
C	-5.272415	2.714311	0.797181
C	5.023153	0.349015	-1.861524
C	2.605548	0.460081	2.044363
C	4.635225	-0.954813	-1.840571
H	-2.277633	-3.280879	-0.678612
H	-0.595102	-2.902692	-0.348538
H	2.602916	2.077053	0.784698
H	0.578185	1.758599	-0.095668
H	-1.565245	-4.304473	1.468262
H	-2.810974	-3.095297	1.768112
H	-1.119815	-2.724648	2.108027
H	-5.389033	0.261231	-0.861275
H	-4.041883	2.883274	-0.975376
H	-5.715698	2.537564	-1.303215
H	4.405405	2.209710	-0.830697
H	-6.162739	2.182410	1.134433
H	-4.467241	2.510665	1.504298
H	-5.486304	3.783180	0.835513
H	5.820927	0.729729	-2.482753
H	5.039326	-1.772375	-2.419488

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	1.750223
S1	C12	1.738313
S2	C14	1.723747
S2	C21	1.711713
O3	C13	1.227183
N4	C11	1.441769
N4	H25	1.009046
N4	C13	1.358472
N5	C8	1.353620
N5	C12	1.308504
N6	C16	1.447687
N6	C12	1.332125
N6	H29	1.010013
N7	C20	1.149143
C8	C9	1.375206
C8	C10	1.494571
C9	C13	1.452697
C10	C15	1.528433
C10	H22	1.091375
C10	H23	1.088189
C11	C14	1.502637
C11	H24	1.092912
C11	C20	1.470005
C14	C17	1.363398
C15	H27	1.090927
C15	H26	1.090361
C15	H28	1.089967
C16	C18	1.519808
C16	H30	1.092981
C16	H31	1.088926
C17	H32	1.081784
C17	C19	1.418780
C18	H35	1.090733
C18	H34	1.090776
C18	H33	1.090566
C19	C21	1.360476
C19	H36	1.080422
C21	H37	1.080208

Solvation input


CPCM Dielectric	-0.04292044Eh
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	-1633.85509203	Eh
Nuclear Repulsion	1908.61416702	Eh
Electronic Energy	-3542.46925905	Eh
One Electron Energy	-6032.24851063	Eh
Two Electron Energy	2489.77925158	Eh
Potential Energy	-3262.73480893	Eh
Kinetic Energy	1628.87971690	Eh
Virial Ratio	2.00305448
Dispersion correction	-0.016660242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.20386	17.99098	-2.21288
y	2.68203	0.55221	3.23425
z	-0.73062	-1.84328	-2.57389
μ [Debye]			11.91724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85509203	Eh
Final Single Point Energy	-1633.87175228
CPCM Dielectric	-0.04292044	Eh
Nuclear Repulsion	1908.61416702	Eh
Dispersion correction	-0.016660242	Eh

Report data

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