ethaboxam_CONF76_water

Title:	ethaboxam_CONF76_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396931
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_CONF76_water
S	-2.039051	0.956233	0.456609
S	3.544252	2.060272	-0.080268
O	0.822465	-1.607378	-0.504351
N	0.843588	0.107354	0.933963
N	-3.314624	-0.618761	-1.123191
N	-4.600890	1.152282	-0.315592
N	2.882918	-2.456969	2.007414
C	-2.050720	-1.099749	-1.060450
C	-1.184950	-0.397869	-0.251963
C	-1.752016	-2.349309	-1.825339
C	2.250852	-0.043219	1.216548
C	-3.467044	0.455461	-0.388083
C	0.212377	-0.682840	0.028242
C	3.164447	0.391186	0.101793
C	-1.884452	-3.594453	-0.950270
C	-4.850945	2.193076	0.662317
C	3.758088	-0.356014	-0.871139
C	-5.185978	1.666631	2.046612
C	4.525051	0.428545	-1.772504
C	2.581610	-1.411496	1.632735
C	4.495610	1.754108	-1.467507
H	-2.462142	-2.412936	-2.650235
H	-0.757058	-2.306987	-2.262013
H	2.443253	0.573895	2.098097
H	0.380639	0.859087	1.419679
H	-1.167692	-3.585882	-0.129558
H	-1.704809	-4.492997	-1.540512
H	-2.883916	-3.673497	-0.522237
H	-5.403457	0.716928	-0.748052
H	-3.985994	2.859854	0.697912
H	-5.673276	2.795771	0.281759
H	3.661415	-1.429939	-0.944568
H	-4.378444	1.062257	2.461240
H	-5.359111	2.500618	2.726884
H	-6.090075	1.058299	2.024529
H	5.071689	0.022305	-2.611022
H	4.984958	2.566537	-1.983268

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	1.750758
S1	C12	1.733044
S2	C14	1.721408
S2	C21	1.709752
O3	C13	1.229078
N4	H25	1.007643
N4	C11	1.443232
N4	C13	1.357632
N5	C8	1.353787
N5	C12	1.310560
N6	C16	1.449857
N6	H29	1.010281
N6	C12	1.332825
N7	C20	1.150732
C8	C9	1.376897
C8	C10	1.495219
C9	C13	1.453357
C10	H22	1.090312
C10	C15	1.527635
C10	H23	1.087390
C11	C20	1.467922
C11	C14	1.505338
C11	H24	1.093150
C14	C17	1.362833
C15	H28	1.090132
C15	H27	1.089972
C15	H26	1.089673
C16	H31	1.088253
C16	H30	1.092703
C16	C18	1.518441
C17	H32	1.080765
C17	C19	1.419938
C18	H35	1.089930
C18	H33	1.090548
C18	H34	1.090082
C19	H36	1.080258
C19	C21	1.360517
C21	H37	1.079589

Solvation input


CPCM Dielectric	-0.04974318Eh
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	-1633.85031801	Eh
Nuclear Repulsion	1898.67030693	Eh
Electronic Energy	-3532.52062494	Eh
One Electron Energy	-6012.19108429	Eh
Two Electron Energy	2479.67045935	Eh
Potential Energy	-3262.71453810	Eh
Kinetic Energy	1628.86422008	Eh
Virial Ratio	2.00306109
Dispersion correction	-0.016977347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.30870	18.89177	-2.41693
y	-3.11281	7.00538	3.89257
z	-1.05085	1.60341	0.55256
μ [Debye]			11.73060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85031801	Eh
Final Single Point Energy	-1633.86729536
CPCM Dielectric	-0.04974318	Eh
Nuclear Repulsion	1898.67030693	Eh
Dispersion correction	-0.016977347	Eh

Report data

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