Tebufenpyrad_CONF10_water

Title:	Tebufenpyrad_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345495
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_CONF10_water
Cl	-1.569517	-1.638825	-0.816857
O	-1.384516	2.560578	0.894661
N	-0.686902	1.509473	-0.988227
N	-3.881420	1.108775	0.569479
N	-4.734869	0.096107	0.572719
C	5.230414	-0.981842	0.538623
C	4.030231	-0.164908	0.073087
C	6.435598	-0.817976	-0.385202
C	4.850177	-2.466655	0.578376
C	5.638138	-0.526666	1.944931
C	2.848541	-0.176128	0.820925
C	4.039952	0.610980	-1.081819
C	1.760949	1.338700	-0.712407
C	1.737699	0.557844	0.441489
C	2.923960	1.346663	-1.468372
C	0.583582	2.186901	-1.123670
C	-2.667233	0.753257	0.095529
C	-4.090101	-0.960302	0.106906
C	-1.522308	1.690117	0.041096
C	-2.778250	-0.590297	-0.209827
C	-4.724380	-2.302436	-0.009092
C	-4.327575	2.409675	1.025276
C	-4.270928	-3.264723	1.085361
H	6.771422	0.219044	-0.442671
H	7.270452	-1.409966	-0.006684
H	6.227378	-1.161781	-1.399997
H	4.019664	-2.658432	1.259263
H	4.562549	-2.828524	-0.410515
H	5.697105	-3.066697	0.918005
H	6.497031	-1.102810	2.295537
H	5.919613	0.528043	1.953619
H	4.835049	-0.663539	2.670223
H	2.788166	-0.768520	1.725999
H	4.920519	0.654481	-1.708282
H	0.850105	0.517713	1.061512
H	2.968158	1.934760	-2.377946
H	0.552133	3.102060	-0.533330
H	0.699373	2.495513	-2.162703
H	-0.872623	0.769195	-1.647519
H	-5.807587	-2.181703	0.032533
H	-4.495166	-2.727777	-0.988648
H	-5.410264	2.377737	1.088110
H	-3.922650	2.643682	2.006549
H	-4.041494	3.185076	0.320115
H	-4.517187	-2.879254	2.074918
H	-3.194761	-3.435270	1.050563
H	-4.761589	-4.231306	0.970811

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	1.711412
O2	C19	1.226891
N3	C16	1.446162
N3	C19	1.337924
N3	H39	1.008548
N4	C17	1.351026
N4	C22	1.448843
N4	N5	1.324342
N5	C18	1.322387
C6	C10	1.533338
C6	C9	1.533242
C6	C8	1.527342
C6	C7	1.524646
C7	C11	1.398492
C7	C12	1.391368
C8	H26	1.091497
C8	H25	1.091196
C8	H24	1.091554
C9	H29	1.092101
C9	H27	1.090934
C9	H28	1.091597
C10	H31	1.091657
C10	H32	1.090750
C10	H30	1.092046
C11	C14	1.384434
C11	H33	1.083389
C12	H34	1.081548
C12	C15	1.391435
C13	C15	1.387134
C13	C14	1.393468
C13	C16	1.508236
C14	H35	1.083449
C15	H36	1.084037
C16	H38	1.090064
C16	H37	1.089498
C17	C19	1.480379
C17	C20	1.382282
C18	C20	1.399349
C18	C21	1.488989
C21	H41	1.092238
C21	H40	1.090709
C21	C23	1.526251
C22	H44	1.086435
C22	H43	1.087024
C22	H42	1.084981
C23	H45	1.090162
C23	H46	1.090153
C23	H47	1.090024

Solvation input


CPCM Dielectric	-0.03026762Eh
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	-1400.17477312	Eh
Nuclear Repulsion	2043.20345412	Eh
Electronic Energy	-3443.37822724	Eh
One Electron Energy	-5971.14158977	Eh
Two Electron Energy	2527.76336253	Eh
Potential Energy	-2795.41081957	Eh
Kinetic Energy	1395.23604644	Eh
Virial Ratio	2.00353971
Dispersion correction	-0.022530459	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.36430	-26.77048	0.59382
y	-7.38143	6.97622	-0.40521
z	7.33438	-8.68120	-1.34682
μ [Debye]			3.88050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.17477312	Eh
Final Single Point Energy	-1400.19730358
CPCM Dielectric	-0.03026762	Eh
Nuclear Repulsion	2043.20345412	Eh
Dispersion correction	-0.022530459	Eh

Report data

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