ethaboxam_CONF60_water

Title:	ethaboxam_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396934
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_CONF60_water
S	-1.720229	0.967418	-0.276835
S	3.374853	-0.543897	1.574182
O	0.534793	-2.277612	-0.457774
N	1.029993	-0.128395	-0.923691
N	-3.490302	-0.864257	0.073292
N	-4.336017	1.313347	0.129541
N	3.278933	0.472368	-3.381256
C	-2.316577	-1.511731	-0.110191
C	-1.216844	-0.708812	-0.321270
C	-2.336098	-3.005164	-0.043904
C	2.444457	-0.379066	-1.052264
C	-3.343627	0.437060	0.007198
C	0.159008	-1.112220	-0.560656
C	3.250472	0.245947	0.050510
C	-2.021804	-3.520061	1.359205
C	-4.139343	2.749030	0.161881
C	3.882501	1.452556	0.064951
C	-5.468200	3.471974	0.136611
C	4.480137	1.740050	1.321388
C	2.916031	0.099728	-2.354857
C	4.280061	0.750641	2.233448
H	-3.333086	-3.338675	-0.333372
H	-1.636674	-3.430697	-0.760201
H	2.589728	-1.462497	-1.057475
H	0.763450	0.845944	-0.924767
H	-2.738562	-3.144052	2.089396
H	-1.025341	-3.221275	1.683268
H	-2.067433	-4.608950	1.380732
H	-5.234508	0.942083	0.404840
H	-3.575061	3.035514	1.055581
H	-3.545304	3.048924	-0.706668
H	3.926045	2.116859	-0.788019
H	-6.093277	3.186070	0.984031
H	-5.300984	4.546092	0.195357
H	-6.016845	3.266437	-0.782795
H	5.032909	2.643664	1.533178
H	4.625831	0.708183	3.255448

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	1.731293
S1	C9	1.750748
S2	C14	1.720727
S2	C21	1.711684
O3	C13	1.228795
N4	C13	1.363202
N4	C11	1.442247
N4	H25	1.010140
N5	C12	1.311224
N5	C8	1.352967
N6	C16	1.449452
N6	H29	1.010402
N6	C12	1.329543
N7	C20	1.150675
C8	C10	1.495031
C8	C9	1.377914
C9	C13	1.453620
C10	H23	1.087821
C10	H22	1.090416
C10	C15	1.527290
C11	C14	1.502136
C11	H24	1.093139
C11	C20	1.465733
C14	C17	1.362195
C15	H28	1.090057
C15	H26	1.090093
C15	H27	1.089600
C16	H30	1.095074
C16	H31	1.094165
C16	C18	1.512993
C17	C19	1.420724
C17	H32	1.082013
C18	H35	1.090213
C18	H34	1.088642
C18	H33	1.091138
C19	C21	1.360446
C19	H36	1.080245
C21	H37	1.079742

Solvation input


CPCM Dielectric	-0.04125854Eh
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	-1633.85186028	Eh
Nuclear Repulsion	1875.79097645	Eh
Electronic Energy	-3509.64283673	Eh
One Electron Energy	-5965.57974733	Eh
Two Electron Energy	2455.93691060	Eh
Potential Energy	-3262.69881862	Eh
Kinetic Energy	1628.84695834	Eh
Virial Ratio	2.00307267
Dispersion correction	-0.016008435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.01083	20.14183	-1.86900
y	4.68351	-1.73414	2.94937
z	6.95744	-5.03401	1.92343
μ [Debye]			10.13268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85186028	Eh
Final Single Point Energy	-1633.86786872
CPCM Dielectric	-0.04125854	Eh
Nuclear Repulsion	1875.79097645	Eh
Dispersion correction	-0.016008435	Eh

Report data

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