ethaboxam_CONF187_water

Title:	ethaboxam_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396966
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_CONF187_water
S	-2.288048	-0.280744	1.262880
S	3.630894	1.161014	-0.707434
O	0.376232	-1.217680	1.447560
N	1.103907	-0.975803	-0.671276
N	-3.012726	0.631064	-1.035297
N	-4.669262	0.740580	0.604164
N	3.602910	-2.480265	-2.374881
C	-1.728485	0.229244	-1.181948
C	-1.140011	-0.296453	-0.053848
C	-1.098615	0.451359	-2.521444
C	2.445940	-1.366645	-0.310687
C	-3.443498	0.427171	0.190257
C	0.158253	-0.846449	0.294756
C	3.296513	-0.250320	0.222460
C	-0.316694	1.763489	-2.580709
C	-5.181839	0.389482	1.913323
C	3.877635	-0.183420	1.451108
C	-6.579712	0.935463	2.105080
C	4.605542	1.020818	1.647006
C	3.083586	-1.990668	-1.472545
C	4.554188	1.841814	0.564107
H	-0.464034	-0.388051	-2.809083
H	-1.897188	0.479008	-3.262797
H	2.393784	-2.139046	0.461333
H	0.986172	-0.514098	-1.559789
H	0.104495	1.908497	-3.575029
H	0.505740	1.781525	-1.864563
H	-0.962979	2.613410	-2.363714
H	-5.322545	1.041890	-0.104567
H	-5.186370	-0.698167	2.039848
H	-4.520194	0.799643	2.681345
H	3.790199	-0.970126	2.187395
H	-6.952790	0.652265	3.087489
H	-6.596524	2.022876	2.040283
H	-7.267161	0.534601	1.359677
H	5.139128	1.264678	2.553913
H	5.011699	2.811918	0.441729

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	1.747000
S1	C12	1.728215
S2	C14	1.722898
S2	C21	1.712535
O3	C13	1.230563
N4	C11	1.443549
N4	H25	1.008210
N4	C13	1.358018
N5	C8	1.353603
N5	C12	1.314960
N6	H29	1.009884
N6	C12	1.331181
N6	C16	1.449104
N7	C20	1.150484
C8	C9	1.376688
C8	C10	1.496770
C9	C13	1.452415
C10	C15	1.528593
C10	H22	1.090889
C10	H23	1.089994
C11	C14	1.501300
C11	H24	1.093315
C11	C20	1.464893
C14	C17	1.360792
C15	H26	1.089541
C15	H27	1.090682
C15	H28	1.089558
C16	H30	1.094993
C16	C18	1.512916
C16	H31	1.093556
C17	C19	1.420709
C17	H32	1.081050
C18	H35	1.090368
C18	H34	1.089472
C18	H33	1.088355
C19	C21	1.359905
C19	H36	1.080121
C21	H37	1.079534

Solvation input


CPCM Dielectric	-0.04400640Eh
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	-1633.85206910	Eh
Nuclear Repulsion	1889.12815662	Eh
Electronic Energy	-3522.98022572	Eh
One Electron Energy	-5992.32784153	Eh
Two Electron Energy	2469.34761581	Eh
Potential Energy	-3262.71644193	Eh
Kinetic Energy	1628.86437282	Eh
Virial Ratio	2.00306207
Dispersion correction	-0.016926218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.74292	18.65235	-2.09057
y	9.68825	-7.94588	1.74237
z	1.36858	-0.74554	0.62304
μ [Debye]			7.09637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.8520691	Eh
Final Single Point Energy	-1633.86899532
CPCM Dielectric	-0.0440064	Eh
Nuclear Repulsion	1889.12815662	Eh
Dispersion correction	-0.016926218	Eh

Report data

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