ethaboxam_CONF62_water

Title:	ethaboxam_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396932
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_CONF62_water
S	-1.762928	0.921350	-0.370681
S	3.634135	-0.397256	1.618044
O	0.487993	-2.327910	-0.404537
N	1.035863	-0.160041	-0.703255
N	-3.438524	-0.822250	0.505461
N	-4.311383	1.335721	0.308125
N	3.118493	0.196782	-3.358198
C	-2.274590	-1.485864	0.318511
C	-1.221573	-0.728253	-0.145396
C	-2.263427	-2.953243	0.603375
C	2.436556	-0.432834	-0.910359
C	-3.328004	0.448441	0.199306
C	0.142058	-1.149636	-0.417627
C	3.309311	0.288847	0.074498
C	-2.538779	-3.777432	-0.652656
C	-4.199089	2.719215	-0.108022
C	3.861462	1.528942	-0.042749
C	-5.403029	3.514932	0.346609
C	4.558533	1.928420	1.128187
C	2.824675	-0.074047	-2.279379
C	4.515119	0.985562	2.108046
H	-1.314644	-3.253220	1.043475
H	-3.038030	-3.156107	1.343568
H	2.583317	-1.513100	-0.829476
H	0.805077	0.814667	-0.573970
H	-3.505021	-3.523557	-1.088938
H	-2.553275	-4.840263	-0.410983
H	-1.775147	-3.618012	-1.413042
H	-5.222681	0.975344	0.553804
H	-3.292936	3.150950	0.326262
H	-4.098065	2.782435	-1.195957
H	3.775532	2.139558	-0.931537
H	-5.308322	4.545523	0.008533
H	-6.326880	3.111513	-0.069870
H	-5.488371	3.522876	1.433198
H	5.069452	2.874328	1.232648
H	4.961158	1.026774	3.090291

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	1.750717
S1	C12	1.731471
S2	C21	1.711263
S2	C14	1.720111
O3	C13	1.228077
N4	C13	1.363733
N4	C11	1.441960
N4	H25	1.009967
N5	C12	1.311717
N5	C8	1.352803
N6	H29	1.010294
N6	C16	1.449084
N6	C12	1.328963
N7	C20	1.150447
C8	C10	1.494815
C8	C9	1.377690
C9	C13	1.452984
C10	H23	1.090435
C10	C15	1.527324
C10	H22	1.088055
C11	H24	1.093186
C11	C20	1.467508
C11	C14	1.500822
C14	C17	1.362517
C15	H28	1.089374
C15	H26	1.090146
C15	H27	1.090058
C16	H31	1.094443
C16	C18	1.513052
C16	H30	1.093669
C17	C19	1.420064
C17	H32	1.081749
C18	H35	1.089964
C18	H33	1.088753
C18	H34	1.090735
C19	C21	1.360511
C19	H36	1.080135
C21	H37	1.079562

Solvation input


CPCM Dielectric	-0.04161645Eh
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	-1633.85202899	Eh
Nuclear Repulsion	1867.72103355	Eh
Electronic Energy	-3501.57306255	Eh
One Electron Energy	-5949.38478904	Eh
Two Electron Energy	2447.81172649	Eh
Potential Energy	-3262.71085567	Eh
Kinetic Energy	1628.85882668	Eh
Virial Ratio	2.00306546
Dispersion correction	-0.015895130	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.15187	21.37387	-1.77801
y	4.58283	-1.45575	3.12708
z	2.61887	-0.79095	1.82791
μ [Debye]			10.25616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85202899	Eh
Final Single Point Energy	-1633.86792412
CPCM Dielectric	-0.04161645	Eh
Nuclear Repulsion	1867.72103355	Eh
Dispersion correction	-0.015895130	Eh

Report data

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