Bifenazate_CONF116_octanol

Title:	Bifenazate_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344953
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_CONF116_octanol
O	1.904686	-2.724945	0.053295
O	2.284344	3.096445	-0.715028
O	2.295007	-0.787393	1.152342
N	2.070207	0.501713	-1.257820
N	2.086003	-0.855281	-1.105926
C	-1.423191	1.287167	-0.263988
C	0.942246	1.193487	-0.813821
C	-0.290137	0.577842	-0.672423
C	-2.710643	0.584858	-0.094045
C	1.049273	2.572055	-0.552773
C	-1.298917	2.646039	-0.009615
C	-0.070095	3.282754	-0.153022
C	1.908349	-3.497643	1.275886
C	-3.915813	1.186131	-0.462597
C	-2.751858	-0.703085	0.445132
C	1.026499	-4.700880	1.021379
C	3.327631	-3.879577	1.643463
C	-5.121516	0.520164	-0.298636
C	-3.956619	-1.369814	0.607187
C	-5.147942	-0.761143	0.235581
C	2.108971	-1.414381	0.134191
C	2.494237	4.448354	-0.362187
H	-0.382780	-0.476629	-0.900462
H	-2.149483	3.221498	0.332773
H	-0.002510	4.339544	0.069117
H	1.469805	-2.894741	2.074024
H	2.957211	0.936179	-1.049052
H	-3.910777	2.177044	-0.900221
H	-1.833536	-1.183564	0.760706
H	0.976876	-5.311792	1.922829
H	0.007967	-4.403772	0.767974
H	1.416107	-5.325907	0.215915
H	3.322943	-4.467067	2.562276
H	3.953071	-3.003913	1.819323
H	3.790121	-4.484476	0.861404
H	1.858079	-1.412162	-1.916361
H	-6.043796	1.001964	-0.597907
H	-3.964492	-2.365478	1.032390
H	-6.089025	-1.280966	0.361571
H	2.266548	4.635186	0.690923
H	1.903993	5.130287	-0.980326
H	3.549330	4.652664	-0.532023

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	C13	1.446307
O1	C21	1.328855
O2	C10	1.351559
O2	C22	1.412873
O3	C21	1.210105
N4	N5	1.365560
N4	H27	1.009515
N4	C7	1.395701
N5	C21	1.360518
N5	H36	1.009391
C6	C8	1.397774
C6	C11	1.388050
C6	C9	1.476364
C7	C8	1.384839
C7	C10	1.407143
C8	H23	1.082817
C9	C14	1.396350
C9	C15	1.396856
C10	C12	1.384875
C11	C12	1.391393
C11	H24	1.082518
C12	H25	1.081997
C13	C16	1.513345
C13	C17	1.515041
C13	H26	1.092170
C14	H28	1.083258
C14	C18	1.387125
C15	C19	1.386448
C15	H29	1.083403
C16	H32	1.091433
C16	H31	1.090823
C16	H30	1.090086
C17	H34	1.090362
C17	H33	1.090589
C17	H35	1.091520
C18	C20	1.388465
C18	H37	1.082726
C19	H38	1.082685
C19	C20	1.388460
C20	H39	1.082463
C22	H42	1.088029
C22	H40	1.093521
C22	H41	1.093397

Solvation input


CPCM Dielectric	-0.03083067Eh
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	-995.13999730	Eh
Nuclear Repulsion	1759.46528488	Eh
Electronic Energy	-2754.60528219	Eh
One Electron Energy	-4849.23082005	Eh
Two Electron Energy	2094.62553786	Eh
Potential Energy	-1985.91572013	Eh
Kinetic Energy	990.77572282	Eh
Virial Ratio	2.00440491
Dispersion correction	-0.017842239	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.08770	-2.86423	0.22347
y	-9.96698	9.66007	-0.30691
z	6.08347	-6.48521	-0.40174
μ [Debye]			1.40496

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.1399973	Eh
Final Single Point Energy	-995.15783954
CPCM Dielectric	-0.03083067	Eh
Nuclear Repulsion	1759.46528488	Eh
Dispersion correction	-0.017842239	Eh

Report data

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