Tebufenpyrad_CONF147_water

Title:	Tebufenpyrad_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345486
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_CONF147_water
Cl	-2.062603	-1.428100	1.669937
O	-0.738181	1.855424	-1.156814
N	-0.695431	1.502504	1.068983
N	-3.482774	0.864843	-1.076491
N	-4.484459	0.002397	-0.986630
C	5.248842	-0.872230	-0.675295
C	4.012441	-0.128278	-0.181434
C	5.098551	-2.387755	-0.559079
C	6.462820	-0.441760	0.156846
C	5.497790	-0.526742	-2.148514
C	3.970035	1.266938	-0.239102
C	2.892568	-0.774173	0.336944
C	1.754808	1.322472	0.724762
C	2.864560	1.977133	0.199233
C	1.783727	-0.063929	0.783516
C	0.595544	2.124671	1.261776
C	-2.485658	0.581617	-0.210506
C	-4.155219	-0.884030	-0.062270
C	-1.232916	1.366364	-0.146670
C	-2.900050	-0.552672	0.460883
C	-5.025476	-2.038399	0.292503
C	-3.573765	1.960361	-2.021105
C	-4.526621	-3.354178	-0.298487
H	4.262557	-2.764645	-1.151196
H	6.003181	-2.874374	-0.927344
H	4.953847	-2.710825	0.473441
H	6.656854	0.628836	0.074975
H	6.321846	-0.675660	1.213805
H	7.360428	-0.963829	-0.182161
H	4.651190	-0.818193	-2.772955
H	5.670497	0.540014	-2.297306
H	6.379902	-1.054657	-2.517279
H	4.811551	1.818909	-0.640183
H	2.864715	-1.853302	0.404237
H	2.865291	3.058875	0.129310
H	0.936035	-0.612365	1.177507
H	0.712364	2.268204	2.336084
H	0.597548	3.121555	0.817540
H	-1.146372	1.089322	1.869988
H	-5.085635	-2.125506	1.379622
H	-6.037501	-1.835943	-0.060487
H	-2.942187	1.786536	-2.889175
H	-4.607940	2.026780	-2.343790
H	-3.294240	2.899155	-1.550194
H	-5.190148	-4.173179	-0.020543
H	-3.527632	-3.602905	0.059887
H	-4.489926	-3.307853	-1.387031

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	1.711579
O2	C19	1.226513
N3	C16	1.445987
N3	C19	1.336127
N3	H39	1.007808
N4	C17	1.350699
N4	C22	1.449391
N4	N5	1.324863
N5	C18	1.322344
C6	C8	1.527387
C6	C10	1.533529
C6	C7	1.525140
C6	C9	1.533462
C7	C11	1.397051
C7	C12	1.392843
C8	H26	1.091518
C8	H24	1.091574
C8	H25	1.091225
C9	H27	1.091113
C9	H28	1.091671
C9	H29	1.092329
C10	H31	1.090841
C10	H32	1.092155
C10	H30	1.091605
C11	H33	1.083368
C11	C14	1.385132
C12	H34	1.081584
C12	C15	1.390468
C13	C14	1.391514
C13	C15	1.387947
C13	C16	1.508576
C14	H35	1.084000
C15	H36	1.083786
C16	H37	1.090131
C16	H38	1.091388
C17	C19	1.479617
C17	C20	1.381700
C18	C21	1.488549
C18	C20	1.399620
C21	H40	1.092261
C21	H41	1.090773
C21	C23	1.526237
C22	H44	1.086842
C22	H43	1.085382
C22	H42	1.087498
C23	H45	1.090084
C23	H47	1.090147
C23	H46	1.090081

Solvation input


CPCM Dielectric	-0.03380663Eh
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	-1400.17479824	Eh
Nuclear Repulsion	2046.96453703	Eh
Electronic Energy	-3447.13933528	Eh
One Electron Energy	-5979.11760554	Eh
Two Electron Energy	2531.97827027	Eh
Potential Energy	-2795.41131547	Eh
Kinetic Energy	1395.23651722	Eh
Virial Ratio	2.00353939
Dispersion correction	-0.022668297	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.50124	-28.34253	0.15871
y	-6.59340	6.78139	0.18799
z	-9.88531	11.36767	1.48236
μ [Debye]			3.81940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17479824	Eh
Final Single Point Energy	-1400.19746654
CPCM Dielectric	-0.03380663	Eh
Nuclear Repulsion	2046.96453703	Eh
Dispersion correction	-0.022668297	Eh

Report data

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