ethaboxam_CONF139_water

Title:	ethaboxam_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396979
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_CONF139_water
S	-2.442888	-0.195282	1.324784
S	3.594246	1.222353	-0.677048
O	0.265003	-1.046231	1.636112
N	1.033614	-0.754492	-0.463708
N	-2.939539	1.157265	-0.807363
N	-4.753188	0.996830	0.648400
N	3.286031	-2.573347	-2.198871
C	-1.642426	0.773935	-0.902306
C	-1.173527	0.018387	0.145364
C	-0.897388	1.207023	-2.125329
C	2.349723	-1.249466	-0.145325
C	-3.493044	0.721419	0.299874
C	0.089222	-0.613132	0.498044
C	3.332405	-0.191972	0.270081
C	-1.063762	0.225397	-3.284786
C	-5.453223	0.314982	1.718948
C	4.132227	-0.206530	1.371170
C	-5.929493	-1.079077	1.349164
C	4.967505	0.939658	1.455686
C	2.864753	-1.994428	-1.297933
C	4.780516	1.796320	0.415988
H	-1.288995	2.180146	-2.423670
H	0.159152	1.369578	-1.907745
H	2.268948	-1.966031	0.676742
H	0.883012	-0.389220	-1.390883
H	-2.114514	0.100701	-3.545336
H	-0.662615	-0.760665	-3.048132
H	-0.542082	0.592853	-4.168029
H	-5.318033	1.413673	-0.077949
H	-4.806900	0.283724	2.599265
H	-6.300801	0.938849	1.996738
H	4.124026	-1.010238	2.094429
H	-6.434839	-1.537152	2.199559
H	-6.635815	-1.042668	0.519505
H	-5.102707	-1.730426	1.063859
H	5.670127	1.119120	2.256196
H	5.272757	2.739823	0.234509

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	1.745842
S1	C12	1.730205
S2	C14	1.722187
S2	C21	1.712134
O3	C13	1.230314
N4	C11	1.441704
N4	H25	1.007848
N4	C13	1.355295
N5	C8	1.355898
N5	C12	1.312366
N6	C16	1.449496
N6	H29	1.010144
N6	C12	1.336145
N7	C20	1.150787
C8	C10	1.496139
C8	C9	1.374166
C9	C13	1.455244
C10	H22	1.090565
C10	C15	1.528270
C10	H23	1.090891
C11	H24	1.093519
C11	C20	1.465855
C11	C14	1.502172
C14	C17	1.361001
C15	H27	1.090524
C15	H26	1.089732
C15	H28	1.089629
C16	H31	1.088469
C16	H30	1.092551
C16	C18	1.518873
C17	C19	1.420767
C17	H32	1.081257
C18	H35	1.090518
C18	H33	1.090128
C18	H34	1.090207
C19	H36	1.080139
C19	C21	1.360076
C21	H37	1.079553

Solvation input


CPCM Dielectric	-0.04456083Eh
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	-1633.85115938	Eh
Nuclear Repulsion	1891.03042387	Eh
Electronic Energy	-3524.88158324	Eh
One Electron Energy	-5996.05133275	Eh
Two Electron Energy	2471.16974950	Eh
Potential Energy	-3262.71022556	Eh
Kinetic Energy	1628.85906618	Eh
Virial Ratio	2.00306478
Dispersion correction	-0.017035452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.93116	18.14133	-1.78983
y	1.63903	-0.10889	1.53014
z	-2.82988	3.10555	0.27567
μ [Debye]			6.02616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85115938	Eh
Final Single Point Energy	-1633.86819483
CPCM Dielectric	-0.04456083	Eh
Nuclear Repulsion	1891.03042387	Eh
Dispersion correction	-0.017035452	Eh

Report data

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