ethaboxam_CONF178_octanol

Title:	ethaboxam_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397047
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_CONF178_octanol
S	-2.619718	-0.805637	-1.520567
S	3.821848	0.992329	0.998224
O	0.136258	-1.579702	-1.935757
N	1.165408	0.108320	-0.841326
N	-2.976848	0.826924	0.435684
N	-4.960810	0.079483	-0.539881
N	3.628432	1.186300	-2.910674
C	-1.634403	0.711521	0.287651
C	-1.224363	-0.119552	-0.726788
C	-0.775057	1.428567	1.286718
C	2.504854	-0.347801	-1.107712
C	-3.629155	0.106602	-0.443686
C	0.064608	-0.592718	-1.212620
C	3.340874	-0.421507	0.135644
C	-0.130351	0.479942	2.295554
C	-5.825425	0.711603	0.438427
C	3.755823	-1.551848	0.770609
C	-6.033351	-0.124445	1.689840
C	4.469454	-1.277402	1.967342
C	3.137957	0.507741	-2.123616
C	4.576327	0.055134	2.216613
H	-0.015543	2.042296	0.796281
H	-1.414681	2.135514	1.815498
H	2.444966	-1.352855	-1.532756
H	1.065442	0.978002	-0.343442
H	-0.891558	-0.056519	2.862606
H	0.482066	1.038519	3.003761
H	0.509452	-0.260859	1.816113
H	-5.384440	-0.593231	-1.159147
H	-5.407179	1.684623	0.693299
H	-6.779513	0.897181	-0.054460
H	3.557213	-2.546258	0.394760
H	-6.706030	0.390698	2.376899
H	-6.478903	-1.090821	1.450091
H	-5.093067	-0.301844	2.212717
H	4.885074	-2.039327	2.610951
H	5.067160	0.539768	3.047382

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	1.735170
S1	C9	1.745799
S2	C21	1.712321
S2	C14	1.724620
O3	C13	1.225642
N4	H25	1.007089
N4	C13	1.356862
N4	C11	1.439835
N5	C8	1.355504
N5	C12	1.310595
N6	C12	1.335400
N6	H29	1.007719
N6	C16	1.450593
N7	C20	1.149116
C8	C10	1.500255
C8	C9	1.374009
C9	C13	1.456491
C10	H22	1.092727
C10	C15	1.527510
C10	H23	1.090184
C11	C14	1.500099
C11	H24	1.092878
C11	C20	1.471337
C14	C17	1.361262
C15	H26	1.090309
C15	H28	1.089953
C15	H27	1.090239
C16	H30	1.089338
C16	H31	1.089798
C16	C18	1.519291
C17	C19	1.420127
C17	H32	1.081462
C18	H33	1.090834
C18	H35	1.090415
C18	H34	1.090816
C19	H36	1.080510
C19	C21	1.359857
C21	H37	1.079798

Solvation input


CPCM Dielectric	-0.03777182Eh
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	-1633.85471831	Eh
Nuclear Repulsion	1891.45093405	Eh
Electronic Energy	-3525.30565237	Eh
One Electron Energy	-5996.70730454	Eh
Two Electron Energy	2471.40165217	Eh
Potential Energy	-3262.72247188	Eh
Kinetic Energy	1628.86775356	Eh
Virial Ratio	2.00306161
Dispersion correction	-0.017938802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.31725	17.50506	-1.81219
y	0.99263	-1.15312	-0.16049
z	19.46054	-16.70179	2.75875
μ [Debye]			8.39965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85471831	Eh
Final Single Point Energy	-1633.87265712
CPCM Dielectric	-0.03777182	Eh
Nuclear Repulsion	1891.45093405	Eh
Dispersion correction	-0.017938802	Eh

Report data

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