Tebufenpyrad_CONF20_gas

Title:	Tebufenpyrad_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345525
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_CONF20_gas
Cl	-2.107940	-1.734331	-1.229336
O	-1.321011	2.574701	0.438672
N	-0.642033	1.130212	-1.160645
N	-3.735631	1.136015	0.763691
N	-4.687073	0.226096	0.872815
C	5.314808	-0.835142	0.711080
C	4.098834	-0.143907	0.104625
C	6.067504	0.154456	1.609619
C	6.285558	-1.344153	-0.354664
C	4.849151	-2.034175	1.547859
C	3.129626	0.417339	0.941860
C	3.890272	-0.038002	-1.264000
C	1.809676	1.147256	-0.937671
C	2.011055	1.050536	0.437553
C	2.762943	0.595303	-1.776038
C	0.583401	1.828311	-1.486232
C	-2.676267	0.696161	0.040234
C	-4.276227	-0.848698	0.226986
C	-1.487515	1.550552	-0.198793
C	-3.013312	-0.598398	-0.318752
C	-5.076742	-2.104121	0.174455
C	-3.955301	2.423661	1.391242
C	-4.585991	-3.147972	1.175858
H	6.947433	-0.319942	2.048964
H	6.402492	1.023856	1.042340
H	5.449657	0.516601	2.431707
H	7.139219	-1.827524	0.122687
H	5.823116	-2.082609	-1.011647
H	6.675445	-0.534117	-0.973508
H	4.181186	-1.734548	2.356050
H	4.315599	-2.759112	0.931593
H	5.703921	-2.541674	1.999918
H	3.250632	0.365278	2.016936
H	4.606098	-0.450279	-1.961586
H	1.288185	1.485106	1.117713
H	2.635311	0.656892	-2.851009
H	0.500746	2.841991	-1.096703
H	0.657478	1.910048	-2.573095
H	-0.791878	0.236126	-1.597220
H	-6.119628	-1.856329	0.375887
H	-5.040260	-2.517374	-0.836093
H	-4.967927	2.400551	1.781086
H	-3.251552	2.592879	2.201050
H	-3.858221	3.233251	0.673432
H	-3.550351	-3.427577	0.982917
H	-5.189907	-4.053672	1.120309
H	-4.644539	-2.766268	2.194698

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	1.714411
O2	C19	1.217771
N3	H39	1.006201
N3	C16	1.447424
N3	C19	1.347845
N4	C22	1.449175
N4	C17	1.356139
N4	N5	1.321023
N5	C18	1.319497
C6	C7	1.524528
C6	C10	1.534508
C6	C9	1.528809
C6	C8	1.534023
C7	C11	1.398329
C7	C12	1.388470
C8	H26	1.090281
C8	H25	1.090816
C8	H24	1.091949
C9	H29	1.091393
C9	H27	1.090985
C9	H28	1.091236
C10	H32	1.092037
C10	H30	1.090471
C10	H31	1.090869
C11	H33	1.083116
C11	C14	1.380748
C12	C15	1.390730
C12	H34	1.081206
C13	C14	1.393251
C13	C15	1.384279
C13	C16	1.506156
C14	H35	1.083517
C15	H36	1.084272
C16	H38	1.092447
C16	H37	1.089088
C17	C19	1.483324
C17	C20	1.385046
C18	C20	1.398368
C18	C21	1.489856
C21	H40	1.090682
C21	H41	1.092390
C21	C23	1.527504
C22	H44	1.086329
C22	H42	1.085322
C22	H43	1.086134
C23	H47	1.089569
C23	H45	1.089934
C23	H46	1.089997

Total SCF energy

	Value	Units
Total Energy	-1400.16318971	Eh
Nuclear Repulsion	2026.88090543	Eh
Electronic Energy	-3427.04409513	Eh
One Electron Energy	-5938.01856637	Eh
Two Electron Energy	2510.97447124	Eh
Potential Energy	-2795.44493777	Eh
Kinetic Energy	1395.28174806	Eh
Virial Ratio	2.00349853
Dispersion correction	-0.021813644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.53028	-29.07245	0.45783
y	-6.00882	5.57246	-0.43635
z	11.18871	-11.61109	-0.42238
μ [Debye]			1.93312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.16318971	Eh
Final Single Point Energy	-1400.18500335
Nuclear Repulsion	2026.88090543	Eh
Dispersion correction	-0.021813644	Eh

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