ethaboxam_CONF121_octanol

Title:	ethaboxam_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397061
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_CONF121_octanol
S	-2.619870	0.317635	-1.203054
S	2.870913	-1.707512	0.930158
O	0.079026	-0.068680	-2.105148
N	1.207174	0.435467	-0.209925
N	-2.919153	0.203146	1.351778
N	-4.921998	0.397845	0.181879
N	3.549905	2.807051	-0.816923
C	-1.583229	0.161518	1.130770
C	-1.200976	0.235571	-0.186515
C	-0.707603	0.033564	2.337066
C	2.491827	0.413204	-0.855794
C	-3.593718	0.300271	0.231300
C	0.062046	0.183953	-0.906854
C	3.439239	-0.584686	-0.238677
C	-0.498826	1.371910	3.042295
C	-5.707211	0.367824	-1.033840
C	4.755611	-0.781911	-0.523096
C	-5.939785	-1.031084	-1.581100
C	5.316014	-1.856240	0.218636
C	3.087153	1.755786	-0.838839
C	4.410590	-2.446894	1.044781
H	-1.194777	-0.661362	3.023666
H	0.251679	-0.417930	2.084669
H	2.331711	0.151812	-1.905914
H	1.155692	0.877212	0.695993
H	0.010985	2.092965	2.400959
H	0.106124	1.238096	3.939466
H	-1.450687	1.810373	3.343267
H	-5.401634	0.300400	1.064595
H	-6.660304	0.844390	-0.809456
H	-5.226353	1.001326	-1.784158
H	5.308281	-0.187031	-1.238034
H	-5.004746	-1.535580	-1.827772
H	-6.478753	-1.648553	-0.861783
H	-6.537010	-0.979042	-2.492094
H	6.345987	-2.172961	0.137081
H	4.566664	-3.276759	1.717915

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	1.733797
S1	C9	1.747383
S2	C21	1.711850
S2	C14	1.717530
O3	C13	1.224753
N4	H25	1.009196
N4	C11	1.438046
N4	C13	1.363924
N5	C12	1.311466
N5	C8	1.354722
N6	C12	1.332776
N6	H29	1.009323
N6	C16	1.447561
N7	C20	1.148816
C8	C9	1.373623
C8	C10	1.496076
C9	C13	1.454915
C10	H22	1.091641
C10	C15	1.527123
C10	H23	1.089850
C11	C20	1.468750
C11	H24	1.093945
C11	C14	1.508048
C14	C17	1.361112
C15	H26	1.091393
C15	H28	1.090355
C15	H27	1.090315
C16	H31	1.093401
C16	H30	1.088967
C16	C18	1.520042
C17	C19	1.420704
C17	H32	1.081879
C18	H33	1.090716
C18	H35	1.090549
C18	H34	1.090491
C19	C21	1.360581
C19	H36	1.080652
C21	H37	1.079882

Solvation input


CPCM Dielectric	-0.03691104Eh
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	-1633.85555137	Eh
Nuclear Repulsion	1889.38891617	Eh
Electronic Energy	-3523.24446754	Eh
One Electron Energy	-5992.55034884	Eh
Two Electron Energy	2469.30588130	Eh
Potential Energy	-3262.71537370	Eh
Kinetic Energy	1628.85982233	Eh
Virial Ratio	2.00306701
Dispersion correction	-0.017005483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.80038	15.07406	-1.72632
y	-1.55078	0.35200	-1.19878
z	7.27072	-5.89896	1.37177
μ [Debye]			6.37936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85555137	Eh
Final Single Point Energy	-1633.87255685
CPCM Dielectric	-0.03691104	Eh
Nuclear Repulsion	1889.38891617	Eh
Dispersion correction	-0.017005483	Eh

Report data

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