ethaboxam_CONF265_octanol

Title:	ethaboxam_CONF265_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397017
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_CONF265_octanol
S	-2.104970	1.282910	-0.181459
S	3.733146	-0.810009	1.717457
O	0.603664	0.984483	-0.976752
N	1.025093	-1.144953	-0.413287
N	-3.256595	-0.843443	0.704593
N	-4.634210	1.030426	0.697961
N	2.807488	-0.323892	-3.225181
C	-1.982286	-1.200858	0.422393
C	-1.180331	-0.195565	-0.063852
C	-1.624784	-2.642471	0.616979
C	2.427095	-1.043636	-0.738210
C	-3.470571	0.428201	0.455514
C	0.199277	-0.074894	-0.507293
C	3.227692	-0.176243	0.197225
C	-1.655346	-3.426314	-0.693831
C	-4.954338	2.394272	0.336654
C	3.619548	1.120040	0.051860
C	-5.372561	2.561332	-1.115018
C	4.336807	1.605518	1.176979
C	2.624968	-0.613146	-2.128309
C	4.468329	0.671342	2.156756
H	-0.655427	-2.749117	1.109512
H	-2.351255	-3.070303	1.308404
H	2.814639	-2.065581	-0.697963
H	0.726296	-2.005759	0.012773
H	-1.428084	-4.477368	-0.514391
H	-0.931655	-3.047703	-1.416453
H	-2.641939	-3.372478	-1.154687
H	-5.383305	0.428454	1.006947
H	-5.758078	2.718922	0.996269
H	-4.099406	3.035153	0.568644
H	3.410971	1.714279	-0.826584
H	-4.585469	2.254609	-1.804883
H	-6.264879	1.974606	-1.335318
H	-5.601198	3.608089	-1.318510
H	4.731062	2.608758	1.252198
H	4.962596	0.772237	3.111534

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	1.747763
S1	C12	1.732376
S2	C14	1.722861
S2	C21	1.711104
O3	C13	1.227273
N4	H25	1.005880
N4	C11	1.442723
N4	C13	1.354930
N5	C12	1.313356
N5	C8	1.353235
N6	C16	1.446755
N6	C12	1.332483
N6	H29	1.009448
N7	C20	1.148960
C8	C9	1.374838
C8	C10	1.497972
C9	C13	1.454139
C10	H23	1.090353
C10	C15	1.527602
C10	H22	1.092527
C11	C14	1.506109
C11	H24	1.093701
C11	C20	1.468622
C14	C17	1.361995
C15	H26	1.090212
C15	H28	1.090253
C15	H27	1.090531
C16	H31	1.093369
C16	H30	1.089260
C16	C18	1.519925
C17	C19	1.419874
C17	H32	1.080874
C18	H33	1.090645
C18	H35	1.090589
C18	H34	1.090418
C19	H36	1.080549
C19	C21	1.360127
C21	H37	1.079852

Solvation input


CPCM Dielectric	-0.04345834Eh
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	-1633.85482424	Eh
Nuclear Repulsion	1900.07455018	Eh
Electronic Energy	-3533.92937442	Eh
One Electron Energy	-6014.86974522	Eh
Two Electron Energy	2480.94037080	Eh
Potential Energy	-3262.72036075	Eh
Kinetic Energy	1628.86553651	Eh
Virial Ratio	2.00306304
Dispersion correction	-0.017226371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.21054	19.38299	-1.82754
y	-1.77031	0.70600	-1.06431
z	-0.00799	2.51334	2.50535
μ [Debye]			8.33362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85482424	Eh
Final Single Point Energy	-1633.87205061
CPCM Dielectric	-0.04345834	Eh
Nuclear Repulsion	1900.07455018	Eh
Dispersion correction	-0.017226371	Eh

Report data

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