ethaboxam_CONF44_water

Title:	ethaboxam_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396937
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_CONF44_water
S	-1.760859	0.839022	-0.069859
S	3.394533	1.808207	0.487285
O	0.678160	-2.271894	0.033714
N	1.014905	-0.187291	-0.748829
N	-3.412116	-1.038917	0.529208
N	-4.382693	1.081367	0.379350
N	3.122646	0.538367	-3.302067
C	-2.206512	-1.636056	0.385347
C	-1.163449	-0.802783	0.045137
C	-2.148013	-3.121482	0.553675
C	2.422376	-0.412257	-0.966761
C	-3.344408	0.253390	0.315634
C	0.224306	-1.156299	-0.208539
C	3.321290	0.129581	0.106678
C	-2.193034	-3.853819	-0.786215
C	-4.276352	2.519840	0.236379
C	4.166155	-0.592969	0.892511
C	-5.648485	3.156677	0.201161
C	4.883721	0.215774	1.813549
C	2.805028	0.122654	-2.277142
C	4.564471	1.533603	1.707187
H	-1.256173	-3.411689	1.104631
H	-3.006753	-3.420880	1.154910
H	2.592614	-1.490728	-1.014827
H	0.659811	0.732840	-0.963673
H	-1.335930	-3.605266	-1.411292
H	-3.097173	-3.606047	-1.342866
H	-2.186628	-4.932181	-0.627339
H	-5.251873	0.691329	0.715770
H	-3.690625	2.941057	1.059582
H	-3.744049	2.750375	-0.690873
H	4.273752	-1.665597	0.809857
H	-5.547634	4.238241	0.132721
H	-6.224886	2.816993	-0.658658
H	-6.213304	2.932383	1.106794
H	5.602195	-0.167702	2.523194
H	4.952967	2.361134	2.281620

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	1.731819
S1	C9	1.750899
S2	C21	1.712403
S2	C14	1.722792
O3	C13	1.228504
N4	C11	1.441901
N4	C13	1.362328
N4	H25	1.009401
N5	C8	1.353053
N5	C12	1.311585
N6	C16	1.449467
N6	C12	1.329527
N6	H29	1.010338
N7	C20	1.150726
C8	C10	1.496077
C8	C9	1.377704
C9	C13	1.454369
C10	H23	1.090210
C10	C15	1.527629
C10	H22	1.087728
C11	H24	1.092882
C11	C20	1.466169
C11	C14	1.501301
C14	C17	1.361400
C15	H26	1.089554
C15	H28	1.090022
C15	H27	1.090284
C16	H30	1.094606
C16	H31	1.093750
C16	C18	1.513126
C17	H32	1.081175
C17	C19	1.420309
C18	H33	1.088410
C18	H34	1.089455
C18	H35	1.090642
C19	H36	1.080211
C19	C21	1.360113
C21	H37	1.079680

Solvation input


CPCM Dielectric	-0.04165602Eh
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	-1633.85080117	Eh
Nuclear Repulsion	1870.58368529	Eh
Electronic Energy	-3504.43448646	Eh
One Electron Energy	-5955.25781273	Eh
Two Electron Energy	2450.82332628	Eh
Potential Energy	-3262.70083346	Eh
Kinetic Energy	1628.85003229	Eh
Virial Ratio	2.00307012
Dispersion correction	-0.015883876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.32487	20.45464	-1.87024
y	-3.11495	5.21694	2.10200
z	3.96872	-2.32466	1.64406
μ [Debye]			8.28295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85080117	Eh
Final Single Point Energy	-1633.86668504
CPCM Dielectric	-0.04165602	Eh
Nuclear Repulsion	1870.58368529	Eh
Dispersion correction	-0.015883876	Eh

Report data

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