ethaboxam_CONF147_water

Title:	ethaboxam_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396977
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_CONF147_water
S	-2.734757	0.071175	-1.116711
S	3.128752	-2.079000	0.569803
O	-0.109390	-0.865672	-1.953222
N	1.160227	0.513219	-0.688503
N	-2.745073	1.223399	1.184062
N	-4.865232	0.980135	0.248800
N	3.683977	1.896558	-2.473050
C	-1.442277	1.001654	0.885123
C	-1.211746	0.402336	-0.330131
C	-0.429054	1.348836	1.933619
C	2.432612	0.014858	-1.150813
C	-3.541049	0.809720	0.225259
C	-0.023329	-0.045012	-1.042115
C	3.286872	-0.468442	-0.014068
C	0.188932	0.114201	2.585626
C	-5.779993	0.311060	-0.653754
C	4.155579	0.251895	0.749014
C	-6.054458	-1.136210	-0.284029
C	4.703932	-0.507701	1.816393
C	3.139662	1.065758	-1.892627
C	4.231933	-1.783231	1.844703
H	0.352158	2.001528	1.536955
H	-0.935962	1.940427	2.695369
H	2.245588	-0.792191	-1.863553
H	1.200093	1.191030	0.056994
H	-0.580125	-0.511849	3.038120
H	0.883961	0.410225	3.371031
H	0.739119	-0.499340	1.871943
H	-5.240338	1.306841	1.128025
H	-6.707540	0.880456	-0.651978
H	-5.389578	0.384521	-1.671575
H	4.399001	1.289122	0.561216
H	-5.142653	-1.734640	-0.277908
H	-6.513274	-1.205355	0.702440
H	-6.739853	-1.581365	-1.005459
H	5.416825	-0.119286	2.528989
H	4.484586	-2.570856	2.538403

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	1.745835
S1	C12	1.731023
S2	C14	1.720408
S2	C21	1.711683
O3	C13	1.229230
N4	C13	1.355532
N4	H25	1.008356
N4	C11	1.442587
N5	C12	1.313016
N5	C8	1.354922
N6	H29	1.010187
N6	C12	1.335311
N6	C16	1.448811
N7	C20	1.150391
C8	C9	1.374470
C8	C10	1.498833
C9	C13	1.455808
C10	H23	1.089586
C10	C15	1.526874
C10	H22	1.092539
C11	H24	1.092842
C11	C14	1.501842
C11	C20	1.467855
C14	C17	1.362289
C15	H27	1.089751
C15	H28	1.090175
C15	H26	1.090017
C16	C18	1.518755
C16	H31	1.092602
C16	H30	1.088374
C17	H32	1.081833
C17	C19	1.420202
C18	H33	1.090662
C18	H34	1.090144
C18	H35	1.090133
C19	H36	1.080220
C19	C21	1.360353
C21	H37	1.079540

Solvation input


CPCM Dielectric	-0.04446578Eh
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	-1633.85061327	Eh
Nuclear Repulsion	1902.16379581	Eh
Electronic Energy	-3536.01440908	Eh
One Electron Energy	-6018.04747071	Eh
Two Electron Energy	2482.03306163	Eh
Potential Energy	-3262.70920433	Eh
Kinetic Energy	1628.85859105	Eh
Virial Ratio	2.00306474
Dispersion correction	-0.018294506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.39776	14.76270	-1.63506
y	0.27865	-0.37556	-0.09690
z	13.73945	-10.88645	2.85300
μ [Debye]			8.36186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85061327	Eh
Final Single Point Energy	-1633.86890778
CPCM Dielectric	-0.04446578	Eh
Nuclear Repulsion	1902.16379581	Eh
Dispersion correction	-0.018294506	Eh

Report data

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