ethaboxam_CONF102_water

Title:	ethaboxam_CONF102_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396992
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_CONF102_water
S	-2.067938	1.097173	-0.362822
S	2.845958	-0.455340	-1.965623
O	0.981535	-0.805500	1.259928
N	0.961869	1.041473	-0.002117
N	-3.173563	-1.160909	0.175634
N	-4.636326	0.418766	-0.728320
N	2.939509	1.620460	2.717227
C	-1.867083	-1.297128	0.506032
C	-1.080426	-0.189556	0.291760
C	-1.429421	-2.607970	1.074100
C	2.374470	1.244170	0.188524
C	-3.435317	0.033062	-0.295579
C	0.339103	-0.030669	0.556819
C	3.230433	0.155549	-0.403529
C	-1.569807	-2.641485	2.594489
C	-4.979444	1.795880	-1.025078
C	4.353023	-0.427110	0.095976
C	-5.231049	2.645623	0.208479
C	4.914745	-1.381595	-0.796846
C	2.690480	1.428936	1.610643
C	4.204812	-1.499653	-1.949566
H	-2.054459	-3.387557	0.636726
H	-0.401767	-2.826315	0.791842
H	2.614105	2.195422	-0.296581
H	0.496255	1.682427	-0.624527
H	-0.937856	-1.891546	3.069195
H	-1.277803	-3.618337	2.979936
H	-2.599081	-2.457928	2.902681
H	-5.395314	-0.214182	-0.518297
H	-4.190080	2.230603	-1.643024
H	-5.867884	1.774991	-1.653025
H	4.769081	-0.195717	1.066989
H	-4.360443	2.685023	0.863800
H	-5.469653	3.667013	-0.087868
H	-6.071813	2.257433	0.783240
H	5.802319	-1.958257	-0.580526
H	4.399423	-2.150052	-2.788801

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	1.749094
S1	C12	1.733949
S2	C21	1.713865
S2	C14	1.720798
O3	C13	1.227780
N4	C11	1.439747
N4	H25	1.007478
N4	C13	1.360050
N5	C8	1.354477
N5	C12	1.310009
N6	C16	1.449910
N6	C12	1.333587
N6	H29	1.010344
N7	C20	1.150315
C8	C9	1.375303
C8	C10	1.494174
C9	C13	1.452778
C10	H22	1.090745
C10	C15	1.527224
C10	H23	1.087850
C11	C20	1.468477
C11	H24	1.094364
C11	C14	1.506086
C14	C17	1.359855
C15	H28	1.089991
C15	H27	1.089989
C15	H26	1.089549
C16	H30	1.092674
C16	H31	1.088154
C16	C18	1.518891
C17	H32	1.081440
C17	C19	1.422570
C18	H34	1.089950
C18	H33	1.090391
C18	H35	1.089920
C19	H36	1.080334
C19	C21	1.358936
C21	H37	1.079448

Solvation input


CPCM Dielectric	-0.05158993Eh
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	-1633.85079098	Eh
Nuclear Repulsion	1914.15598367	Eh
Electronic Energy	-3548.00677465	Eh
One Electron Energy	-6043.34834077	Eh
Two Electron Energy	2495.34156612	Eh
Potential Energy	-3262.72538645	Eh
Kinetic Energy	1628.87459546	Eh
Virial Ratio	2.00305499
Dispersion correction	-0.017050751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.08881	16.73270	-2.35611
y	-2.04658	3.75111	1.70454
z	4.10529	-7.24065	-3.13537
μ [Debye]			10.86963

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85079098	Eh
Final Single Point Energy	-1633.86784174
CPCM Dielectric	-0.05158993	Eh
Nuclear Repulsion	1914.15598367	Eh
Dispersion correction	-0.017050751	Eh

Report data

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