ethaboxam_CONF80_water

Title:	ethaboxam_CONF80_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396929
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_CONF80_water
S	-2.013091	0.691389	0.805357
S	3.108953	2.142093	-0.057863
O	0.859618	-1.612975	-0.594147
N	0.891150	-0.148295	1.103760
N	-3.403527	-0.984868	-0.563897
N	-4.667110	0.708988	0.423661
N	3.186763	-2.651159	1.639471
C	-2.122785	-1.417639	-0.633348
C	-1.199194	-0.658580	0.047027
C	-1.845690	-2.644000	-1.440650
C	2.327584	-0.212356	1.219900
C	-3.511668	0.101954	0.161984
C	0.235799	-0.856720	0.145411
C	3.059079	0.425091	0.070017
C	-1.516722	-2.306871	-2.893485
C	-4.787542	1.977479	1.113016
C	3.712289	-0.163768	-0.969570
C	-4.474280	3.186529	0.248558
C	4.262122	0.780232	-1.877381
C	2.800292	-1.588980	1.423647
C	4.007185	2.065316	-1.512548
H	-1.033221	-3.218246	-0.999903
H	-2.735593	-3.273811	-1.410003
H	2.578240	0.316483	2.143782
H	0.403623	0.294224	1.867852
H	-1.342980	-3.219678	-3.463313
H	-0.621209	-1.691230	-2.968058
H	-2.335200	-1.768360	-3.371158
H	-5.471996	0.359574	-0.075678
H	-5.808071	2.039852	1.485228
H	-4.147713	1.960800	1.999169
H	3.805058	-1.234180	-1.089966
H	-3.456501	3.161238	-0.141828
H	-5.160291	3.252964	-0.595679
H	-4.579210	4.096987	0.838588
H	4.814810	0.510481	-2.765461
H	4.301479	2.972042	-2.019213

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	1.749260
S1	C12	1.734098
S2	C14	1.722480
S2	C21	1.711381
O3	C13	1.228014
N4	H25	1.008634
N4	C11	1.442545
N4	C13	1.360068
N5	C8	1.353667
N5	C12	1.311404
N6	C16	1.448718
N6	H29	1.009590
N6	C12	1.331169
N7	C20	1.150723
C8	C9	1.375537
C8	C10	1.494148
C9	C13	1.451945
C10	H23	1.090655
C10	C15	1.527287
C10	H22	1.088174
C11	C20	1.469714
C11	H24	1.093644
C11	C14	1.504545
C14	C17	1.361683
C15	H26	1.090003
C15	H28	1.089987
C15	H27	1.089274
C16	H31	1.093127
C16	H30	1.088077
C16	C18	1.518954
C17	H32	1.081149
C17	C19	1.420413
C18	H35	1.089991
C18	H33	1.090374
C18	H34	1.089844
C19	C21	1.359977
C19	H36	1.080239
C21	H37	1.079570

Solvation input


CPCM Dielectric	-0.05021056Eh
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	-1633.85092809	Eh
Nuclear Repulsion	1908.47831949	Eh
Electronic Energy	-3542.32924759	Eh
One Electron Energy	-6031.91789145	Eh
Two Electron Energy	2489.58864386	Eh
Potential Energy	-3262.72065075	Eh
Kinetic Energy	1628.86972266	Eh
Virial Ratio	2.00305807
Dispersion correction	-0.017045426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.76673	16.25172	-2.51501
y	3.64958	0.14350	3.79308
z	-9.06056	10.06244	1.00188
μ [Debye]			11.84502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85092809	Eh
Final Single Point Energy	-1633.86797352
CPCM Dielectric	-0.05021056	Eh
Nuclear Repulsion	1908.47831949	Eh
Dispersion correction	-0.017045426	Eh

Report data

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