Bifenazate_CONF15_octanol

Title:	Bifenazate_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344942
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_CONF15_octanol
O	2.016013	-1.541179	-0.291258
O	2.446837	2.612475	0.063231
O	1.792101	-3.095406	1.332997
N	1.982337	0.416698	1.457082
N	1.885354	-0.894859	1.827067
C	-1.409191	1.080775	0.082674
C	0.922954	0.992059	0.755995
C	-0.360001	0.471773	0.779148
C	-2.763364	0.490586	0.100672
C	1.171854	2.170132	0.027135
C	-1.142716	2.237819	-0.637432
C	0.137970	2.779105	-0.662757
C	1.949822	-2.516663	-1.354563
C	-2.945061	-0.894253	0.114176
C	-3.899587	1.302874	0.092411
C	1.328112	-1.803894	-2.535326
C	3.337480	-3.045467	-1.647971
C	-4.217208	-1.446891	0.119496
C	-5.171620	0.750685	0.091437
C	-5.337688	-0.627404	0.106257
C	1.892579	-1.943977	0.963201
C	2.793476	3.743694	-0.708921
H	-0.555546	-0.417817	1.364696
H	-1.921582	2.720040	-1.213402
H	0.314281	3.674997	-1.243055
H	1.298563	-3.336175	-1.045048
H	2.903739	0.674550	1.134573
H	-2.084606	-1.552211	0.099318
H	-3.792275	2.380482	0.106015
H	1.936194	-0.959336	-2.863472
H	1.235452	-2.494196	-3.373166
H	0.329086	-1.437629	-2.296784
H	3.771906	-3.548015	-0.783082
H	4.009986	-2.243532	-1.956664
H	3.289801	-3.773439	-2.458945
H	1.784532	-1.093528	2.810995
H	-4.332264	-2.523330	0.124284
H	-6.036486	1.401673	0.088202
H	-6.330601	-1.058390	0.106539
H	3.858269	3.907080	-0.556926
H	2.253987	4.638639	-0.388208
H	2.613093	3.581881	-1.774931

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	1.323310
O1	C13	1.444496
O2	C22	1.412811
O2	C10	1.350019
O3	C21	1.213521
N4	N5	1.366190
N4	H27	1.009694
N4	C7	1.394581
N5	H36	1.008835
N5	C21	1.359031
C6	C11	1.388637
C6	C9	1.477305
C6	C8	1.398842
C7	C10	1.407496
C7	C8	1.384632
C8	H23	1.082809
C9	C14	1.396773
C9	C15	1.396740
C10	C12	1.384094
C11	C12	1.390607
C11	H24	1.082086
C12	H25	1.081875
C13	H26	1.091576
C13	C16	1.512866
C13	C17	1.513710
C14	C18	1.387009
C14	H28	1.083288
C15	C19	1.386716
C15	H29	1.083024
C16	H31	1.089531
C16	H30	1.091202
C16	H32	1.090461
C17	H35	1.090823
C17	H34	1.091172
C17	H33	1.090556
C18	H37	1.082581
C18	C20	1.388240
C19	H38	1.082492
C19	C20	1.388138
C20	H39	1.082416
C22	H41	1.093084
C22	H40	1.087925
C22	H42	1.093206

Solvation input


CPCM Dielectric	-0.02980340Eh
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	-995.13868259	Eh
Nuclear Repulsion	1795.37475763	Eh
Electronic Energy	-2790.51344021	Eh
One Electron Energy	-4920.58524834	Eh
Two Electron Energy	2130.07180812	Eh
Potential Energy	-1985.92715161	Eh
Kinetic Energy	990.78846902	Eh
Virial Ratio	2.00439066
Dispersion correction	-0.019158771	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.74594	-4.05620	0.68975
y	-1.67518	3.09618	1.42099
z	-13.06311	11.85252	-1.21059
μ [Debye]			5.05843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13868259	Eh
Final Single Point Energy	-995.15784136
CPCM Dielectric	-0.0298034	Eh
Nuclear Repulsion	1795.37475763	Eh
Dispersion correction	-0.019158771	Eh

Report data

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