ethaboxam_CONF130_water

Title:	ethaboxam_CONF130_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396983
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_CONF130_water
S	-2.383878	-0.058674	1.356533
S	3.531288	0.971412	-1.209900
O	0.349347	-0.701383	1.783711
N	1.067008	-1.058962	-0.323280
N	-3.157253	0.001724	-1.099209
N	-4.858422	0.424075	0.432649
N	3.550936	-3.013437	-1.496678
C	-1.844107	-0.325583	-1.130256
C	-1.226985	-0.414153	0.096459
C	-1.222912	-0.501755	-2.480473
C	2.430718	-1.268460	0.099296
C	-3.587423	0.159156	0.133039
C	0.108849	-0.723244	0.577161
C	3.266639	-0.023799	0.171355
C	-0.562390	0.784033	-2.977002
C	-5.336600	0.737791	1.763048
C	3.906627	0.468418	1.266518
C	-5.072270	2.170309	2.193429
C	4.622824	1.663727	0.989988
C	3.051296	-2.249238	-0.796175
C	4.507408	2.051291	-0.308399
H	-0.512355	-1.329672	-2.490294
H	-2.012087	-0.790420	-3.174674
H	2.425325	-1.717992	1.095419
H	0.910260	-0.908702	-1.307356
H	-0.129217	0.631417	-3.965032
H	0.234508	1.118548	-2.311730
H	-1.290707	1.591185	-3.051589
H	-5.461878	0.634492	-0.348832
H	-6.406226	0.537440	1.772285
H	-4.894619	0.033370	2.472113
H	3.870968	-0.011094	2.234757
H	-5.569275	2.876329	1.528250
H	-5.457628	2.329895	3.200503
H	-4.007451	2.404879	2.204617
H	5.196001	2.209343	1.725024
H	4.939568	2.917590	-0.786029

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	1.747156
S1	C12	1.730002
S2	C21	1.712207
S2	C14	1.722890
O3	C13	1.230480
N4	C11	1.442971
N4	H25	1.007747
N4	C13	1.357044
N5	C8	1.353679
N5	C12	1.314635
N6	C12	1.332436
N6	C16	1.448114
N6	H29	1.009528
N7	C20	1.150802
C8	C9	1.376050
C8	C10	1.496665
C9	C13	1.452950
C10	H22	1.091070
C10	H23	1.089972
C10	C15	1.528424
C11	H24	1.092872
C11	C14	1.501045
C11	C20	1.465916
C14	C17	1.360604
C15	H28	1.089726
C15	H27	1.090657
C15	H26	1.089557
C16	H30	1.088267
C16	C18	1.518949
C16	H31	1.092854
C17	H32	1.081060
C17	C19	1.420623
C18	H35	1.090407
C18	H34	1.090031
C18	H33	1.089927
C19	C21	1.359903
C19	H36	1.080049
C21	H37	1.079521

Solvation input


CPCM Dielectric	-0.04421554Eh
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	-1633.85115982	Eh
Nuclear Repulsion	1896.66828734	Eh
Electronic Energy	-3530.51944716	Eh
One Electron Energy	-6007.42153477	Eh
Two Electron Energy	2476.90208761	Eh
Potential Energy	-3262.71801079	Eh
Kinetic Energy	1628.86685098	Eh
Virial Ratio	2.00305999
Dispersion correction	-0.017244663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.69701	15.69550	-2.00150
y	11.22938	-9.18732	2.04206
z	-0.76281	0.76029	-0.00252
μ [Debye]			7.26796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85115982	Eh
Final Single Point Energy	-1633.86840448
CPCM Dielectric	-0.04421554	Eh
Nuclear Repulsion	1896.66828734	Eh
Dispersion correction	-0.017244663	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License