Tebufenpyrad_CONF30_octanol

Title:	Tebufenpyrad_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345506
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Tebufenpyrad_CONF30_octanol
Cl	-1.344704	-1.599458	-0.656468
O	-1.495037	2.654684	0.812816
N	-0.695720	1.600972	-1.029727
N	-3.907703	1.060740	0.425216
N	-4.690202	-0.006382	0.464586
C	5.020202	-1.098411	0.518055
C	3.883415	-0.193885	0.055553
C	6.000379	-1.422354	-0.607917
C	4.434095	-2.415693	1.041092
C	5.793487	-0.403414	1.646009
C	3.775964	0.289312	-1.243767
C	2.884584	0.182699	0.960812
C	1.728187	1.467017	-0.724910
C	2.714571	1.104683	-1.627985
C	1.830618	0.992994	0.582678
C	0.557439	2.319807	-1.142442
C	-2.652657	0.760445	0.030325
C	-3.953222	-1.044949	0.109612
C	-1.565292	1.765567	-0.025093
C	-2.655630	-0.605322	-0.181763
C	-4.489920	-2.434549	0.085121
C	-4.458181	2.354753	0.766056
C	-4.065332	-3.250416	1.303495
H	6.481320	-0.527692	-1.008216
H	6.791751	-2.072309	-0.230397
H	5.519872	-1.946596	-1.436432
H	3.864402	-2.932639	0.266139
H	5.232086	-3.085635	1.369040
H	3.770171	-2.260756	1.892853
H	6.613703	-1.035941	1.993540
H	6.224497	0.541536	1.308967
H	5.160166	-0.189826	2.508433
H	4.517167	0.033655	-1.988827
H	2.925409	-0.162658	1.986874
H	2.661315	1.455226	-2.652564
H	1.081614	1.263508	1.318093
H	0.493613	3.220308	-0.533133
H	0.678524	2.644099	-2.176773
H	-0.843192	0.848200	-1.684660
H	-5.578869	-2.385832	0.035938
H	-4.157244	-2.937283	-0.825875
H	-5.539296	2.250990	0.791198
H	-4.109677	2.688046	1.741914
H	-4.194983	3.096993	0.015285
H	-2.980644	-3.342904	1.368397
H	-4.479194	-4.258070	1.252693
H	-4.417571	-2.791461	2.227901

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C20	1.712360
O2	C19	1.223747
N3	C16	1.449081
N3	C19	1.338856
N3	H39	1.008638
N4	C17	1.349539
N4	C22	1.446951
N4	N5	1.323860
N5	C18	1.322032
C6	C7	1.524585
C6	C9	1.533728
C6	C10	1.534037
C6	C8	1.527579
C7	C11	1.390416
C7	C12	1.399633
C8	H24	1.091771
C8	H25	1.091436
C8	H26	1.091858
C9	H28	1.092319
C9	H29	1.091007
C9	H27	1.091941
C10	H30	1.092530
C10	H31	1.091924
C10	H32	1.091096
C11	C14	1.392483
C11	H33	1.081599
C12	C15	1.382175
C12	H34	1.083393
C13	C15	1.394624
C13	C14	1.385563
C13	C16	1.507393
C14	H35	1.084195
C15	H36	1.083983
C16	H38	1.090719
C16	H37	1.089143
C17	C19	1.481791
C17	C20	1.382140
C18	C20	1.400684
C18	C21	1.489843
C21	H41	1.092396
C21	H40	1.091147
C21	C23	1.526548
C22	H44	1.088049
C22	H43	1.088503
C22	H42	1.086374
C23	H47	1.090522
C23	H45	1.090557
C23	H46	1.090518

Solvation input


CPCM Dielectric	-0.02533658Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.18445033	Eh
Nuclear Repulsion	2054.24982714	Eh
Electronic Energy	-3454.43427746	Eh
One Electron Energy	-5993.29292985	Eh
Two Electron Energy	2538.85865239	Eh
Potential Energy	-2795.41468511	Eh
Kinetic Energy	1395.23023479	Eh
Virial Ratio	2.00355082
Dispersion correction	-0.022695869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.74831	-25.12272	0.62558
y	-8.40390	8.02108	-0.38282
z	7.08198	-8.33356	-1.25158
μ [Debye]			3.68724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.18445033	Eh
Final Single Point Energy	-1400.2071462
CPCM Dielectric	-0.02533658	Eh
Nuclear Repulsion	2054.24982714	Eh
Dispersion correction	-0.022695869	Eh

Report data

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