Tebufenpyrad_CONF131_water

Title:	Tebufenpyrad_CONF131_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345489
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_CONF131_water
Cl	-1.219959	-1.665924	-0.452071
O	-1.435003	2.719314	0.574812
N	-0.667502	1.492289	-1.171624
N	-3.813681	1.030154	0.450395
N	-4.559190	-0.049602	0.636847
C	5.108361	-0.978966	0.595056
C	3.927270	-0.143814	0.113340
C	6.414131	-0.262034	0.231827
C	5.074356	-2.349653	-0.091747
C	5.083604	-1.198500	2.106420
C	2.960689	0.370857	0.976408
C	3.782369	0.136541	-1.246181
C	1.758835	1.395751	-0.853666
C	1.897063	1.126816	0.503375
C	2.718589	0.888314	-1.722110
C	0.588209	2.190703	-1.371274
C	-2.565998	0.723487	0.035302
C	-3.805375	-1.098210	0.357795
C	-1.505082	1.737873	-0.158195
C	-2.535872	-0.655572	-0.033932
C	-4.285093	-2.505970	0.454735
C	-4.391311	2.340828	0.667551
C	-5.674018	-2.653136	1.053758
H	6.473300	0.718152	0.708594
H	7.273953	-0.846793	0.565893
H	6.515292	-0.116105	-0.844549
H	4.156049	-2.889986	0.145892
H	5.140360	-2.266561	-1.177320
H	5.915485	-2.961734	0.240661
H	5.141883	-0.259878	2.660462
H	4.185142	-1.726665	2.431251
H	5.941630	-1.803966	2.403223
H	3.023929	0.190132	2.040787
H	4.508060	-0.239300	-1.957260
H	1.171223	1.511979	1.210240
H	2.635195	1.079713	-2.785673
H	0.527974	3.161315	-0.882297
H	0.708350	2.381309	-2.437441
H	-0.796079	0.651709	-1.714490
H	-4.263895	-2.954801	-0.542543
H	-3.567063	-3.079049	1.047100
H	-5.460641	2.209877	0.787740
H	-3.991139	2.807514	1.563297
H	-4.213008	2.986686	-0.187450
H	-5.719671	-2.258920	2.068881
H	-5.949243	-3.706439	1.095516
H	-6.429570	-2.138716	0.460903

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	1.710929
O2	C19	1.226962
N3	H39	1.008866
N3	C16	1.450673
N3	C19	1.337494
N4	C17	1.350207
N4	C22	1.448682
N4	N5	1.325300
N5	C18	1.321244
C6	C10	1.527426
C6	C9	1.533505
C6	C8	1.533285
C6	C7	1.524633
C7	C11	1.394292
C7	C12	1.395669
C8	H25	1.092171
C8	H24	1.091592
C8	H26	1.090924
C9	H28	1.090747
C9	H27	1.091659
C9	H29	1.092079
C10	H31	1.091654
C10	H30	1.091499
C10	H32	1.091279
C11	H33	1.081464
C11	C14	1.387997
C12	H34	1.083290
C12	C15	1.386831
C13	C15	1.390257
C13	C14	1.390321
C13	C16	1.506729
C14	H35	1.083906
C15	H36	1.083861
C16	H38	1.089714
C16	H37	1.088492
C17	C19	1.480528
C17	C20	1.381124
C18	C20	1.400363
C18	C21	1.490408
C21	H40	1.093829
C21	C23	1.519737
C21	H41	1.093107
C22	H43	1.086414
C22	H42	1.084002
C22	H44	1.086256
C23	H47	1.089479
C23	H45	1.089938
C23	H46	1.089468

Solvation input


CPCM Dielectric	-0.03032071Eh
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	-1400.17383110	Eh
Nuclear Repulsion	2047.24959505	Eh
Electronic Energy	-3447.42342614	Eh
One Electron Energy	-5979.42846990	Eh
Two Electron Energy	2532.00504375	Eh
Potential Energy	-2795.41868990	Eh
Kinetic Energy	1395.24485880	Eh
Virial Ratio	2.00353269
Dispersion correction	-0.022427778	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.75628	-22.10632	0.64997
y	-6.55768	5.90739	-0.65029
z	5.92195	-7.29378	-1.37183
μ [Debye]			4.19763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.1738311	Eh
Final Single Point Energy	-1400.19625888
CPCM Dielectric	-0.03032071	Eh
Nuclear Repulsion	2047.24959505	Eh
Dispersion correction	-0.022427778	Eh

Report data

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