ethaboxam_CONF36_octanol

Title:	ethaboxam_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397014
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_CONF36_octanol
S	-1.716893	0.814988	-0.274859
S	2.636311	0.979128	1.466419
O	0.663407	-2.340524	-0.234357
N	1.110551	-0.191614	-0.763587
N	-3.399262	-1.076187	0.169518
N	-4.369866	1.039897	0.086932
N	3.242602	0.181551	-3.378844
C	-2.198921	-1.679121	0.034346
C	-1.138679	-0.836603	-0.227922
C	-2.122397	-3.170199	0.181601
C	2.516239	-0.428883	-0.939998
C	-3.319634	0.223391	0.027996
C	0.254261	-1.199755	-0.407130
C	3.361687	0.332921	0.049091
C	-3.458807	-3.844309	0.443397
C	-4.292378	2.485183	0.113423
C	4.705268	0.548662	0.029736
C	-3.974038	3.051833	1.486449
C	5.157618	1.249216	1.180073
C	2.921372	-0.091708	-2.310290
C	4.146680	1.546253	2.040007
H	-1.665325	-3.592021	-0.716363
H	-1.429502	-3.405842	0.992094
H	2.688157	-1.502239	-0.813145
H	0.766140	0.712205	-1.057782
H	-4.167638	-3.684677	-0.368868
H	-3.921821	-3.491448	1.364525
H	-3.308148	-4.919909	0.542312
H	-5.241793	0.604682	0.352696
H	-3.556086	2.814900	-0.624239
H	-5.252380	2.863248	-0.235594
H	5.353298	0.220350	-0.771903
H	-4.742041	2.776462	2.209784
H	-3.012837	2.699173	1.862166
H	-3.932437	4.140497	1.440601
H	6.189201	1.520341	1.353308
H	4.207020	2.073448	2.980378

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	1.735075
S1	C9	1.750511
S2	C21	1.712264
S2	C14	1.718305
O3	C13	1.224175
N4	C13	1.369906
N4	C11	1.436446
N4	H25	1.010969
N5	C12	1.309684
N5	C8	1.350044
N6	C16	1.447604
N6	C12	1.331594
N6	H29	1.010099
N7	C20	1.148768
C8	C10	1.500284
C8	C9	1.379396
C9	C13	1.450613
C10	H22	1.092331
C10	C15	1.519524
C10	H23	1.092030
C11	C20	1.468169
C11	H24	1.094413
C11	C14	1.507788
C14	C17	1.360929
C15	H28	1.090595
C15	H27	1.089665
C15	H26	1.089816
C16	H30	1.093153
C16	H31	1.089197
C16	C18	1.519090
C17	H32	1.081830
C17	C19	1.420800
C18	H35	1.090423
C18	H34	1.090614
C18	H33	1.090354
C19	H36	1.080594
C19	C21	1.360042
C21	H37	1.079756

Solvation input


CPCM Dielectric	-0.03464201Eh
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	-1633.85450778	Eh
Nuclear Repulsion	1886.33717106	Eh
Electronic Energy	-3520.19167883	Eh
One Electron Energy	-5986.65078984	Eh
Two Electron Energy	2466.45911101	Eh
Potential Energy	-3262.71257146	Eh
Kinetic Energy	1628.85806368	Eh
Virial Ratio	2.00306745
Dispersion correction	-0.016136518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.84497	18.01090	-1.83407
y	-0.12893	2.48509	2.35616
z	7.50220	-5.93314	1.56906
μ [Debye]			8.57353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1633.85450778	Eh
Final Single Point Energy	-1633.87064429
CPCM Dielectric	-0.03464201	Eh
Nuclear Repulsion	1886.33717106	Eh
Dispersion correction	-0.016136518	Eh

Report data

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