Bifenazate_CONF256_octanol

Title:	Bifenazate_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344932
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
Bifenazate_CONF256_octanol
O	2.271217	-1.932776	-0.188877
O	2.384535	2.967456	-0.360549
O	1.881395	-2.731815	1.884315
N	2.231466	0.525364	0.664296
N	2.153519	-0.523962	1.534133
C	-1.353102	1.193658	-0.043538
C	1.055425	1.161848	0.278518
C	-0.185147	0.555308	0.386227
C	-2.656204	0.509195	0.073260
C	1.138994	2.451158	-0.284150
C	-1.253423	2.467848	-0.583085
C	-0.015059	3.091535	-0.700937
C	2.077656	-3.229794	-0.795839
C	-3.805558	1.212488	0.438824
C	-2.771798	-0.859309	-0.180245
C	0.599248	-3.458526	-1.040315
C	2.885303	-3.220885	-2.074932
C	-5.029150	0.568833	0.548571
C	-3.994811	-1.503512	-0.069314
C	-5.129850	-0.792577	0.296089
C	2.082070	-1.815417	1.114103
C	2.542536	4.276315	-0.869817
H	-0.263632	-0.424144	0.839968
H	-2.134358	2.984781	-0.940873
H	0.029854	4.082441	-1.132953
H	2.468818	-3.999762	-0.127219
H	3.032959	1.115371	0.827670
H	-3.740917	2.270450	0.661565
H	-1.901595	-1.426679	-0.487986
H	0.451070	-4.428414	-1.516438
H	0.026833	-3.460714	-0.112407
H	0.188260	-2.694268	-1.702494
H	3.943161	-3.043601	-1.877777
H	2.529441	-2.458784	-2.770262
H	2.798569	-4.189509	-2.567226
H	1.864048	-0.346274	2.489147
H	-5.905325	1.132925	0.842045
H	-4.061121	-2.563866	-0.277637
H	-6.084417	-1.295257	0.383408
H	3.605793	4.500933	-0.819504
H	2.000239	5.015618	-0.274050
H	2.218467	4.351024	-1.911368

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C21	1.321857
O1	C13	1.445034
O2	C10	1.350471
O2	C22	1.413305
O3	C21	1.213788
N4	H27	1.008559
N4	C7	1.391765
N4	N5	1.365202
N5	H36	1.013616
N5	C21	1.359921
C6	C9	1.476552
C6	C8	1.398681
C6	C11	1.387302
C7	C10	1.409219
C7	C8	1.385103
C8	H23	1.082297
C9	C14	1.396164
C9	C15	1.396578
C10	C12	1.384064
C11	C12	1.391553
C11	H24	1.082256
C12	H25	1.081919
C13	C16	1.515842
C13	C17	1.512763
C13	H26	1.092205
C14	H28	1.083086
C14	C18	1.386908
C15	H29	1.083451
C15	C19	1.386746
C16	H31	1.090265
C16	H32	1.091550
C16	H30	1.090565
C17	H35	1.090004
C17	H33	1.090579
C17	H34	1.091293
C18	H37	1.082594
C18	C20	1.388281
C19	C20	1.388258
C19	H38	1.082657
C20	H39	1.082363
C22	H40	1.087888
C22	H42	1.093358
C22	H41	1.093432

Solvation input


CPCM Dielectric	-0.03157302Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-995.13837597	Eh
Nuclear Repulsion	1776.50604403	Eh
Electronic Energy	-2771.64442000	Eh
One Electron Energy	-4882.86716388	Eh
Two Electron Energy	2111.22274389	Eh
Potential Energy	-1985.92052448	Eh
Kinetic Energy	990.78214851	Eh
Virial Ratio	2.00439676
Dispersion correction	-0.018768997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.04734	-0.70001	0.34733
y	-4.55597	6.17840	1.62243
z	-9.76206	8.90927	-0.85279
μ [Debye]			4.74176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13837597	Eh
Final Single Point Energy	-995.15714496
CPCM Dielectric	-0.03157302	Eh
Nuclear Repulsion	1776.50604403	Eh
Dispersion correction	-0.018768997	Eh

Report data

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