ethaboxam_CONF219_water

Title:	ethaboxam_CONF219_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396949
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_CONF219_water
S	-2.477003	-1.369289	0.651547
S	3.582734	-0.400667	1.765656
O	0.212717	-2.229369	0.378859
N	1.113790	-0.530300	-0.805449
N	-3.104495	0.784679	-0.607934
N	-4.898669	-0.229558	0.500205
N	3.447384	-1.361778	-3.123071
C	-1.784150	0.584245	-0.845659
C	-1.238874	-0.525911	-0.247158
C	-1.091129	1.597260	-1.702255
C	2.462098	-1.033316	-0.718571
C	-3.609458	-0.156890	0.153650
C	0.072639	-1.153141	-0.201164
C	3.358728	-0.134442	0.083388
C	-0.477035	2.732307	-0.883752
C	-5.816593	0.882866	0.323713
C	3.994576	0.998440	-0.329173
C	-5.731075	1.912501	1.434297
C	4.675496	1.655842	0.728612
C	3.015187	-1.214267	-2.066971
C	4.536442	1.010859	1.918755
H	-0.338767	1.130584	-2.339240
H	-1.833038	2.013994	-2.383685
H	2.422491	-2.029425	-0.271546
H	1.023748	0.421210	-1.127060
H	-0.019311	3.467635	-1.544836
H	0.293447	2.376058	-0.198785
H	-1.235723	3.241996	-0.290465
H	-5.164261	-0.917744	1.188639
H	-5.622378	1.341597	-0.643323
H	-6.820912	0.463627	0.275889
H	3.979144	1.353079	-1.350981
H	-6.445875	2.716198	1.254573
H	-5.966345	1.467638	2.401471
H	-4.737203	2.355593	1.495700
H	5.244058	2.565963	0.606699
H	4.953018	1.285956	2.875749

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	C12	1.732128
S1	C9	1.746975
S2	C14	1.717871
S2	C21	1.710381
O3	C13	1.230575
N4	H25	1.008421
N4	C11	1.441703
N4	C13	1.355392
N5	C8	1.356465
N5	C12	1.312079
N6	C16	1.453004
N6	H29	1.009000
N6	C12	1.336954
N7	C20	1.150609
C8	C9	1.374036
C8	C10	1.496741
C9	C13	1.454510
C10	H22	1.090681
C10	C15	1.528198
C10	H23	1.090157
C11	H24	1.092535
C11	C20	1.468616
C11	C14	1.501685
C14	C17	1.363059
C15	H28	1.089670
C15	H26	1.089610
C15	H27	1.090750
C16	H30	1.087802
C16	H31	1.089360
C16	C18	1.516858
C17	H32	1.081711
C17	C19	1.419415
C18	H33	1.090490
C18	H35	1.089900
C18	H34	1.090266
C19	H36	1.080021
C19	C21	1.360801
C21	H37	1.079375

Solvation input


CPCM Dielectric	-0.04438061Eh
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	-1633.85050852	Eh
Nuclear Repulsion	1881.41417446	Eh
Electronic Energy	-3515.26468298	Eh
One Electron Energy	-5976.65792178	Eh
Two Electron Energy	2461.39323880	Eh
Potential Energy	-3262.70996597	Eh
Kinetic Energy	1628.85945746	Eh
Virial Ratio	2.00306414
Dispersion correction	-0.017096809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.99904	17.32170	-1.67734
y	21.90882	-19.30472	2.60410
z	-0.07458	1.46652	1.39194
μ [Debye]			8.63174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85050852	Eh
Final Single Point Energy	-1633.86760532
CPCM Dielectric	-0.04438061	Eh
Nuclear Repulsion	1881.41417446	Eh
Dispersion correction	-0.017096809	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License