Bifenazate_CONF128_octanol

Title:	Bifenazate_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344950
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_CONF128_octanol
O	1.864688	-2.708201	0.036579
O	2.321044	3.132175	-0.755805
O	2.336682	-0.804757	1.166340
N	2.137796	0.523253	-1.226364
N	2.145573	-0.836322	-1.094180
C	-1.362781	1.292240	-0.239760
C	1.002993	1.211472	-0.793640
C	-0.221072	0.585196	-0.628991
C	-2.639645	0.577222	-0.043073
C	1.093314	2.598784	-0.574579
C	-1.255370	2.659707	-0.029520
C	-0.034547	3.307091	-0.194859
C	1.783413	-3.514056	1.234668
C	-3.856260	1.151750	-0.417042
C	-2.658919	-0.698889	0.524925
C	0.540761	-4.368697	1.102575
C	3.054927	-4.325053	1.366716
C	-5.050680	0.471236	-0.231192
C	-3.852120	-1.380704	0.707885
C	-5.054724	-0.798704	0.330127
C	2.127398	-1.411060	0.140531
C	2.512846	4.500720	-0.462931
H	-0.304405	-0.475722	-0.828469
H	-2.112631	3.235370	0.295233
H	0.019187	4.371504	-0.008319
H	1.677032	-2.857186	2.099143
H	3.023159	0.951277	-0.998966
H	-3.869193	2.132249	-0.877327
H	-1.731932	-1.158267	0.846447
H	0.595804	-5.037030	0.241477
H	0.423404	-4.983756	1.995329
H	-0.355270	-3.753713	1.006350
H	3.197195	-4.987813	0.511341
H	3.007357	-4.942151	2.264622
H	3.931409	-3.681634	1.455678
H	1.879378	-1.373352	-1.906515
H	-5.981814	0.932971	-0.534645
H	-3.842178	-2.366666	1.155198
H	-5.987153	-1.329701	0.472795
H	1.913620	5.146268	-1.110752
H	3.565243	4.710876	-0.641967
H	2.282569	4.731316	0.580870

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	1.446176
O1	C21	1.327553
O2	C22	1.412614
O2	C10	1.350803
O3	C21	1.209829
N4	H27	1.009347
N4	C7	1.395949
N4	N5	1.366008
N5	C21	1.362045
N5	H36	1.009529
C6	C8	1.398181
C6	C11	1.387697
C6	C9	1.476590
C7	C10	1.407402
C7	C8	1.384798
C8	H23	1.082720
C9	C14	1.396455
C9	C15	1.396944
C10	C12	1.384903
C11	C12	1.391708
C11	H24	1.082473
C12	H25	1.081970
C13	C17	1.513902
C13	H26	1.090923
C13	C16	1.513950
C14	C18	1.387184
C14	H28	1.083240
C15	H29	1.083379
C15	C19	1.386389
C16	H30	1.091416
C16	H31	1.090449
C16	H32	1.091025
C17	H35	1.090928
C17	H34	1.090554
C17	H33	1.091402
C18	H37	1.082725
C18	C20	1.388468
C19	C20	1.388410
C19	H38	1.082732
C20	H39	1.082467
C22	H41	1.088007
C22	H42	1.093491
C22	H40	1.093378

Solvation input


CPCM Dielectric	-0.03087985Eh
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	-995.13908636	Eh
Nuclear Repulsion	1764.64029352	Eh
Electronic Energy	-2759.77937988	Eh
One Electron Energy	-4859.47808848	Eh
Two Electron Energy	2099.69870860	Eh
Potential Energy	-1985.91855339	Eh
Kinetic Energy	990.77946703	Eh
Virial Ratio	2.00440019
Dispersion correction	-0.018149681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.42542	-1.32115	0.10427
y	-10.14281	9.85815	-0.28467
z	5.49917	-5.93645	-0.43727
μ [Debye]			1.35245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13908636	Eh
Final Single Point Energy	-995.15723604
CPCM Dielectric	-0.03087985	Eh
Nuclear Repulsion	1764.64029352	Eh
Dispersion correction	-0.018149681	Eh

Report data

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