Tebufenpyrad_CONF39_octanol

Title:	Tebufenpyrad_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345504
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_CONF39_octanol
Cl	-1.921063	-1.859267	-0.885391
O	-1.244777	2.501238	0.584857
N	-0.659717	1.106166	-1.090893
N	-3.678105	1.058448	0.921239
N	-4.581616	0.110385	1.103388
C	5.424431	-0.673093	0.692605
C	4.146894	-0.031656	0.161474
C	5.429742	-0.778900	2.216808
C	6.628930	0.174080	0.263284
C	5.564803	-2.086421	0.114209
C	3.958851	0.114353	-1.213498
C	3.130411	0.434888	0.993453
C	1.801501	1.155933	-0.893094
C	2.809418	0.691880	-1.731149
C	1.981744	1.019441	0.478595
C	0.559617	1.796026	-1.461165
C	-2.610251	0.621575	0.211887
C	-4.126331	-0.985720	0.523146
C	-1.447088	1.492339	-0.078905
C	-2.884479	-0.709833	-0.056846
C	-4.899239	-2.258726	0.501625
C	-3.944177	2.372103	1.474114
C	-5.624587	-2.480760	-0.822727
H	6.357790	-1.247793	2.548975
H	5.371275	0.198102	2.700662
H	4.606442	-1.390239	2.591872
H	7.557682	-0.265398	0.634602
H	6.713957	0.246135	-0.822223
H	6.561388	1.189578	0.658821
H	5.628207	-2.082424	-0.974875
H	6.472117	-2.563740	0.491197
H	4.718136	-2.716220	0.394601
H	4.717668	-0.231365	-1.905350
H	3.220887	0.354395	2.068269
H	2.698425	0.780641	-2.805974
H	1.226640	1.379553	1.167022
H	0.482593	2.834337	-1.139974
H	0.616766	1.808719	-2.549892
H	-0.881972	0.273964	-1.613117
H	-4.227273	-3.097268	0.697738
H	-5.621767	-2.240725	1.319135
H	-3.284483	2.590757	2.309771
H	-3.838213	3.145031	0.717755
H	-4.971455	2.362750	1.825759
H	-6.332686	-1.675998	-1.023455
H	-6.182161	-3.417716	-0.803000
H	-4.927585	-2.529054	-1.660096

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	1.713434
O2	C19	1.224495
N3	H39	1.007311
N3	C16	1.449063
N3	C19	1.339105
N4	C22	1.449881
N4	C17	1.354382
N4	N5	1.322246
N5	C18	1.321140
C6	C8	1.527880
C6	C10	1.533539
C6	C7	1.525006
C6	C9	1.533896
C7	C11	1.395431
C7	C12	1.393948
C8	H24	1.091544
C8	H26	1.091893
C8	H25	1.091818
C9	H28	1.091214
C9	H29	1.091901
C9	H27	1.092519
C10	H31	1.092324
C10	H32	1.091839
C10	H30	1.090935
C11	C14	1.386613
C11	H33	1.083505
C12	C15	1.387882
C12	H34	1.081617
C13	C15	1.390197
C13	C14	1.390532
C13	C16	1.508211
C14	H35	1.084180
C15	H36	1.083418
C16	H38	1.090300
C16	H37	1.089581
C17	C19	1.481802
C17	C20	1.385664
C18	C20	1.398106
C18	C21	1.489427
C21	H41	1.091189
C21	H40	1.092315
C21	C23	1.526217
C22	H43	1.086612
C22	H44	1.085837
C22	H42	1.086889
C23	H47	1.090565
C23	H45	1.090568
C23	H46	1.090488

Solvation input


CPCM Dielectric	-0.02306358Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1400.18412628	Eh
Nuclear Repulsion	2026.43766552	Eh
Electronic Energy	-3426.62179180	Eh
One Electron Energy	-5937.65338135	Eh
Two Electron Energy	2511.03158955	Eh
Potential Energy	-2795.41516730	Eh
Kinetic Energy	1395.23104102	Eh
Virial Ratio	2.00355001
Dispersion correction	-0.021934105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.23149	-26.71722	0.51427
y	-3.23476	2.64609	-0.58867
z	4.94342	-6.00702	-1.06360
μ [Debye]			3.35503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1400.18412628	Eh
Final Single Point Energy	-1400.20606038
CPCM Dielectric	-0.02306358	Eh
Nuclear Repulsion	2026.43766552	Eh
Dispersion correction	-0.021934105	Eh

Report data

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