ethaboxam_CONF181_water

Title:	ethaboxam_CONF181_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396969
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_CONF181_water
S	-2.718667	0.198727	-1.152615
S	3.630176	-2.097479	0.557649
O	-0.063069	-0.165871	-2.161599
N	1.140031	0.015582	-0.271500
N	-2.941286	0.094103	1.411542
N	-4.980181	0.237705	0.295302
N	2.984691	2.068982	-2.282976
C	-1.615520	0.005876	1.147985
C	-1.274175	0.053661	-0.182819
C	-0.695089	-0.118147	2.320402
C	2.393915	-0.121299	-0.970058
C	-3.647756	0.193053	0.308451
C	-0.038023	-0.035789	-0.938032
C	3.487238	-0.479130	-0.009636
C	-0.272796	1.243015	2.871342
C	-5.772521	0.511903	-0.885607
C	4.402942	0.336205	0.582168
C	-5.835372	1.982936	-1.257980
C	5.234760	-0.355926	1.501905
C	2.735022	1.107983	-1.701714
C	4.925423	-1.677021	1.592649
H	-1.221568	-0.670003	3.099228
H	0.181385	-0.716254	2.071958
H	2.293440	-0.902260	-1.729227
H	1.190042	0.356346	0.675586
H	0.275060	1.830992	2.133758
H	0.372645	1.114034	3.739656
H	-1.138069	1.827124	3.182485
H	-5.424198	0.343373	1.195787
H	-5.383682	-0.081956	-1.716550
H	-6.774067	0.131873	-0.693502
H	4.485958	1.394248	0.374798
H	-4.845571	2.398390	-1.449575
H	-6.429938	2.110985	-2.162575
H	-6.301184	2.567054	-0.464399
H	6.024702	0.111953	2.070204
H	5.394573	-2.429216	2.208563

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	1.731460
S1	C9	1.745882
S2	C21	1.710460
S2	C14	1.720842
O3	C13	1.230717
N4	H25	1.007766
N4	C11	1.441855
N4	C13	1.354517
N5	C12	1.313659
N5	C8	1.354585
N6	H29	1.009549
N6	C16	1.448286
N6	C12	1.333238
N7	C20	1.150530
C8	C10	1.495706
C8	C9	1.374714
C9	C13	1.451351
C10	H22	1.090090
C10	C15	1.527949
C10	H23	1.089800
C11	C14	1.498602
C11	H24	1.093770
C11	C20	1.470649
C14	C17	1.361439
C15	H28	1.089353
C15	H27	1.089587
C15	H26	1.090822
C16	C18	1.518733
C16	H31	1.088311
C16	H30	1.092854
C17	H32	1.081364
C17	C19	1.420170
C18	H35	1.089929
C18	H34	1.090045
C18	H33	1.090420
C19	C21	1.359859
C19	H36	1.079761
C21	H37	1.079467

Solvation input


CPCM Dielectric	-0.04640416Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85310499	Eh
Nuclear Repulsion	1881.27048070	Eh
Electronic Energy	-3515.12358569	Eh
One Electron Energy	-5976.40470914	Eh
Two Electron Energy	2461.28112346	Eh
Potential Energy	-3262.73497059	Eh
Kinetic Energy	1628.88186560	Eh
Virial Ratio	2.00305193
Dispersion correction	-0.016944605	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.55863	15.33391	-1.22472
y	8.33061	-9.04346	-0.71285
z	11.75567	-8.72694	3.02873
μ [Debye]			8.49937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85310499	Eh
Final Single Point Energy	-1633.87004959
CPCM Dielectric	-0.04640416	Eh
Nuclear Repulsion	1881.2704807	Eh
Dispersion correction	-0.016944605	Eh

Report data

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