ethaboxam_CONF116_water

Title:	ethaboxam_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396988
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_CONF116_water
S	-2.037799	0.974272	0.855032
S	3.164284	-0.423337	-1.471115
O	0.873980	-1.566854	0.000349
N	0.959228	0.446576	0.964637
N	-3.320949	-0.774118	-0.526479
N	-4.670335	0.919122	0.343292
N	3.109295	-1.825247	2.406153
C	-2.030257	-1.182175	-0.516861
C	-1.156042	-0.376665	0.176707
C	-1.700393	-2.456757	-1.224111
C	2.384960	0.358221	1.155782
C	-3.488272	0.334603	0.151512
C	0.273467	-0.552972	0.356404
C	3.223220	0.580278	-0.070351
C	-1.733317	-3.655727	-0.278369
C	-4.834256	2.261861	0.865067
C	4.126055	1.589444	-0.225247
C	-4.585891	3.349816	-0.165268
C	4.778778	1.558579	-1.485433
C	2.757428	-0.891673	1.832427
C	4.356200	0.521115	-2.257099
H	-2.437629	-2.600953	-2.014622
H	-0.726044	-2.388487	-1.703477
H	2.650980	1.153072	1.856646
H	0.546473	1.340774	1.181076
H	-0.994572	-3.559755	0.516725
H	-1.518381	-4.574015	-0.824730
H	-2.713382	-3.768091	0.185762
H	-5.436101	0.532583	-0.190626
H	-5.849464	2.333745	1.250450
H	-4.179468	2.387172	1.730536
H	4.317538	2.329477	0.539831
H	-5.285426	3.264210	-0.997132
H	-4.724004	4.330912	0.289205
H	-3.572741	3.308058	-0.566819
H	5.523703	2.275451	-1.798455
H	4.678323	0.266264	-3.255840

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	1.750043
S1	C12	1.734355
S2	C14	1.724197
S2	C21	1.711848
O3	C13	1.230995
N4	H25	1.008366
N4	C13	1.356212
N4	C11	1.441199
N5	C8	1.353695
N5	C12	1.310317
N6	C16	1.449851
N6	H29	1.010385
N6	C12	1.332560
N7	C20	1.150883
C8	C9	1.376276
C8	C10	1.494514
C9	C13	1.451507
C10	H22	1.090512
C10	C15	1.527430
C10	H23	1.088030
C11	C20	1.469291
C11	C14	1.501796
C11	H24	1.092596
C14	C17	1.362909
C15	H28	1.090216
C15	H27	1.089936
C15	H26	1.089555
C16	H31	1.092468
C16	H30	1.088271
C16	C18	1.518855
C17	C19	1.419531
C17	H32	1.081508
C18	H35	1.090624
C18	H34	1.090032
C18	H33	1.090264
C19	H36	1.080186
C19	C21	1.360284
C21	H37	1.079905

Solvation input


CPCM Dielectric	-0.05221009Eh
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	-1633.85108542	Eh
Nuclear Repulsion	1911.34068797	Eh
Electronic Energy	-3545.19177339	Eh
One Electron Energy	-6037.77893103	Eh
Two Electron Energy	2492.58715764	Eh
Potential Energy	-3262.72830616	Eh
Kinetic Energy	1628.87722074	Eh
Virial Ratio	2.00305355
Dispersion correction	-0.016673863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.71821	16.33956	-2.37865
y	6.20876	-1.58917	4.61959
z	-3.57008	3.29730	-0.27278
μ [Debye]			13.22541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85108542	Eh
Final Single Point Energy	-1633.86775928
CPCM Dielectric	-0.05221009	Eh
Nuclear Repulsion	1911.34068797	Eh
Dispersion correction	-0.016673863	Eh

Report data

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