Bifenazate_CONF264_octanol

Title:	Bifenazate_CONF264_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344930
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_CONF264_octanol
O	2.420588	-1.952468	-0.104247
O	2.327039	2.919225	-0.259298
O	1.762724	-2.810458	1.876281
N	2.087605	0.486468	0.759692
N	1.940133	-0.585505	1.590268
C	-1.455670	1.223812	-0.094069
C	0.937528	1.139230	0.318808
C	-0.317958	0.556464	0.372383
C	-2.780109	0.575351	-0.018561
C	1.069136	2.428667	-0.233115
C	-1.308389	2.499151	-0.620450
C	-0.053551	3.096398	-0.689636
C	2.505497	-3.259119	-0.714464
C	-3.918618	1.311657	0.315870
C	-2.927446	-0.789384	-0.276008
C	1.143211	-3.669413	-1.237668
C	3.541049	-3.142270	-1.811137
C	-5.162943	0.703689	0.392109
C	-4.171585	-1.397780	-0.199250
C	-5.295373	-0.654428	0.135884
C	2.019106	-1.869848	1.153107
C	2.530692	4.224859	-0.760320
H	-0.428022	-0.426464	0.812922
H	-2.164986	3.037550	-1.005190
H	0.028302	4.087607	-1.115617
H	2.849767	-3.980283	0.030013
H	2.857839	1.083350	1.021143
H	-3.828879	2.367327	0.541478
H	-2.064853	-1.381090	-0.558530
H	0.405543	-3.748131	-0.438155
H	0.774626	-2.956745	-1.978165
H	1.210975	-4.646443	-1.717332
H	3.669094	-4.108925	-2.298283
H	4.511059	-2.842423	-1.412249
H	3.241161	-2.420597	-2.573147
H	1.534899	-0.445597	2.508641
H	-6.030427	1.292606	0.662145
H	-4.263287	-2.456051	-0.408938
H	-6.265966	-1.129663	0.197361
H	3.596405	4.426539	-0.674815
H	1.985348	4.975357	-0.181703
H	2.243264	4.308172	-1.811889

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	1.322480
O1	C13	1.444615
O2	C10	1.350427
O2	C22	1.413215
O3	C21	1.213861
N4	H27	1.008903
N4	N5	1.364086
N4	C7	1.393971
N5	C21	1.359001
N5	H36	1.013508
C6	C9	1.476598
C6	C11	1.387537
C6	C8	1.399042
C7	C10	1.408754
C7	C8	1.385183
C8	H23	1.082745
C9	C14	1.396493
C9	C15	1.396599
C10	C12	1.383728
C11	C12	1.391441
C11	H24	1.082431
C12	H25	1.081968
C13	C16	1.515885
C13	H26	1.092175
C13	C17	1.512849
C14	H28	1.083232
C14	C18	1.387005
C15	C19	1.387054
C15	H29	1.083513
C16	H32	1.090531
C16	H31	1.091827
C16	H30	1.090675
C17	H34	1.090843
C17	H33	1.090013
C17	H35	1.091515
C18	H37	1.082715
C18	C20	1.388406
C19	C20	1.388448
C19	H38	1.082735
C20	H39	1.082441
C22	H41	1.093364
C22	H40	1.087994
C22	H42	1.093322

Solvation input


CPCM Dielectric	-0.03170088Eh
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	-995.13896545	Eh
Nuclear Repulsion	1759.97593218	Eh
Electronic Energy	-2755.11489763	Eh
One Electron Energy	-4849.84232093	Eh
Two Electron Energy	2094.72742330	Eh
Potential Energy	-1985.91546517	Eh
Kinetic Energy	990.77649972	Eh
Virial Ratio	2.00440308
Dispersion correction	-0.017866701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.70566	-3.19993	0.50572
y	-4.67662	6.31442	1.63780
z	-9.65891	8.89895	-0.75995
μ [Debye]			4.76590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13896545	Eh
Final Single Point Energy	-995.15683215
CPCM Dielectric	-0.03170088	Eh
Nuclear Repulsion	1759.97593218	Eh
Dispersion correction	-0.017866701	Eh

Report data

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