ethaboxam_CONF165_octanol

Title:	ethaboxam_CONF165_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397049
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_CONF165_octanol
S	-2.516764	-1.297318	-1.038020
S	3.712392	0.804135	1.267219
O	0.251309	-1.713478	-1.564344
N	1.145739	0.172486	-0.702921
N	-3.061030	0.637784	0.568206
N	-4.927414	-0.609195	-0.077144
N	3.445637	1.708497	-2.664779
C	-1.718901	0.674939	0.381429
C	-1.215455	-0.279126	-0.469600
C	-0.951105	1.682213	1.183466
C	2.492319	-0.156167	-1.093364
C	-3.620535	-0.338938	-0.104426
C	0.104454	-0.663274	-0.948898
C	3.423272	-0.393165	0.061231
C	-0.270757	1.048640	2.395295
C	-5.904433	0.269403	0.538139
C	4.132664	-1.527480	0.312596
C	-6.382111	1.372407	-0.391426
C	4.913938	-1.435320	1.495328
C	3.022310	0.885187	-1.983811
C	4.781180	-0.231975	2.114248
H	-0.221668	2.218476	0.572866
H	-1.657618	2.440983	1.520764
H	2.455553	-1.078792	-1.678487
H	0.980931	1.081632	-0.302050
H	0.277038	1.801627	2.962432
H	0.435013	0.269814	2.106172
H	-1.007456	0.599118	3.061790
H	-5.281483	-1.335953	-0.678954
H	-6.743925	-0.352449	0.848809
H	-5.470838	0.691548	1.443452
H	4.095325	-2.398782	-0.326960
H	-5.557663	2.014406	-0.703916
H	-6.851755	0.960171	-1.285739
H	-7.120144	1.996898	0.113836
H	5.544462	-2.230243	1.866981
H	5.252895	0.103491	3.025994

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	1.747347
S1	C12	1.734474
S2	C14	1.723811
S2	C21	1.712685
O3	C13	1.226079
N4	C11	1.440047
N4	H25	1.007177
N4	C13	1.357672
N5	C8	1.355572
N5	C12	1.311284
N6	C16	1.450887
N6	C12	1.334809
N6	H29	1.007828
N7	C20	1.149244
C8	C10	1.499125
C8	C9	1.374026
C9	C13	1.455835
C10	H22	1.092011
C10	H23	1.090258
C10	C15	1.527356
C11	C20	1.469083
C11	C14	1.501976
C11	H24	1.093141
C14	C17	1.361283
C15	H28	1.090418
C15	H27	1.090080
C15	H26	1.090281
C16	H30	1.089937
C16	C18	1.519502
C16	H31	1.088946
C17	C19	1.420471
C17	H32	1.081477
C18	H33	1.090654
C18	H35	1.090858
C18	H34	1.091009
C19	H36	1.080550
C19	C21	1.359679
C21	H37	1.079969

Solvation input


CPCM Dielectric	-0.03724613Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1633.85455661	Eh
Nuclear Repulsion	1882.65183826	Eh
Electronic Energy	-3516.50639487	Eh
One Electron Energy	-5979.24648699	Eh
Two Electron Energy	2462.74009212	Eh
Potential Energy	-3262.71569099	Eh
Kinetic Energy	1628.86113438	Eh
Virial Ratio	2.00306559
Dispersion correction	-0.017364676	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.97885	18.21443	-1.76442
y	6.30334	-6.54060	-0.23726
z	11.88495	-9.81832	2.06663
μ [Debye]			6.93330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85455661	Eh
Final Single Point Energy	-1633.87192128
CPCM Dielectric	-0.03724613	Eh
Nuclear Repulsion	1882.65183826	Eh
Dispersion correction	-0.017364676	Eh

Report data

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