Tebufenpyrad_CONF6_water

Title:	Tebufenpyrad_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345477
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_CONF6_water
Cl	-1.600702	-1.726428	0.693971
O	-1.330982	2.561968	-0.864444
N	-0.711085	1.400085	0.977169
N	-3.788874	1.042590	-0.849294
N	-4.614541	0.016556	-0.985100
C	5.312550	-0.856214	-0.483473
C	4.053636	-0.102704	-0.068320
C	5.513277	-2.059283	0.445820
C	6.522264	0.079481	-0.371196
C	5.233907	-1.367349	-1.920830
C	2.962064	0.076300	-0.916365
C	3.958562	0.444336	1.212589
C	1.746528	1.312990	0.768162
C	1.830764	0.771541	-0.509062
C	2.828383	1.134562	1.623969
C	0.536903	2.093738	1.217946
C	-2.626062	0.690045	-0.255288
C	-4.006506	-1.044557	-0.482836
C	-1.500363	1.635393	-0.077151
C	-2.747719	-0.665350	-0.005204
C	-4.641801	-2.390160	-0.440134
C	-4.209198	2.347079	-1.321436
C	-5.236322	-2.714019	0.928177
H	5.626594	-1.757665	1.488109
H	4.669770	-2.749839	0.388402
H	6.413642	-2.610387	0.165623
H	6.669470	0.440077	0.647883
H	7.434848	-0.441658	-0.668726
H	6.409554	0.950011	-1.020289
H	5.123242	-0.554998	-2.641516
H	6.153068	-1.899768	-2.170823
H	4.405751	-2.063233	-2.066708
H	2.977215	-0.325303	-1.920372
H	4.776567	0.329994	1.913709
H	1.013700	0.890735	-1.210685
H	2.789209	1.539558	2.628638
H	0.609647	2.300907	2.285323
H	0.498585	3.060371	0.717399
H	-0.912596	0.619235	1.582531
H	-5.422419	-2.434744	-1.200822
H	-3.902446	-3.148116	-0.707477
H	-3.719905	2.604900	-2.257748
H	-5.281546	2.302940	-1.483020
H	-3.999137	3.112149	-0.579502
H	-6.004394	-1.990944	1.203542
H	-4.474251	-2.705815	1.708206
H	-5.694509	-3.703352	0.922805

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	1.711835
O2	C19	1.227624
N3	H39	1.008363
N3	C16	1.447965
N3	C19	1.337879
N4	C22	1.449580
N4	C17	1.352502
N4	N5	1.323977
N5	C18	1.322095
C6	C7	1.524793
C6	C8	1.533379
C6	C10	1.527560
C6	C9	1.533473
C7	C11	1.393826
C7	C12	1.396073
C8	H24	1.090954
C8	H26	1.092192
C8	H25	1.091636
C9	H27	1.090973
C9	H29	1.091718
C9	H28	1.092209
C10	H30	1.091581
C10	H31	1.091249
C10	H32	1.091502
C11	C14	1.388919
C11	H33	1.081455
C12	C15	1.386705
C12	H34	1.083409
C13	C15	1.390918
C13	C14	1.389807
C13	C16	1.508332
C14	H35	1.083548
C15	H36	1.083935
C16	H37	1.089727
C16	H38	1.089218
C17	C19	1.480748
C17	C20	1.383632
C18	C20	1.398741
C18	C21	1.488647
C21	H40	1.090870
C21	H41	1.092069
C21	C23	1.526635
C22	H44	1.086243
C22	H43	1.085351
C22	H42	1.087456
C23	H46	1.090534
C23	H45	1.090228
C23	H47	1.090295

Solvation input


CPCM Dielectric	-0.02975878Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.17456535	Eh
Nuclear Repulsion	2037.88936298	Eh
Electronic Energy	-3438.06392833	Eh
One Electron Energy	-5960.57487082	Eh
Two Electron Energy	2522.51094249	Eh
Potential Energy	-2795.39840475	Eh
Kinetic Energy	1395.22383941	Eh
Virial Ratio	2.00354834
Dispersion correction	-0.022340039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.16371	-25.61486	0.54885
y	-5.26512	4.77897	-0.48615
z	-2.36032	3.74661	1.38628
μ [Debye]			3.98614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17456535	Eh
Final Single Point Energy	-1400.19690539
CPCM Dielectric	-0.02975878	Eh
Nuclear Repulsion	2037.88936298	Eh
Dispersion correction	-0.022340039	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License