Bifenazate_CONF290_octanol

Title:	Bifenazate_CONF290_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344916
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_CONF290_octanol
O	2.128782	-1.968135	0.059955
O	2.349721	2.928176	-0.444026
O	1.757710	-2.594034	2.196782
N	2.100075	0.556223	0.714615
N	1.969945	-0.420705	1.656761
C	-1.430030	1.231535	-0.228180
C	0.954597	1.189247	0.238778
C	-0.302099	0.611613	0.318820
C	-2.751698	0.580502	-0.131147
C	1.093452	2.432192	-0.409370
C	-1.273174	2.455203	-0.863462
C	-0.019585	3.052776	-0.948645
C	2.040292	-3.326982	-0.423906
C	-3.655964	0.632321	-1.193968
C	-3.126865	-0.111573	1.022486
C	1.589946	-3.228271	-1.865617
C	3.377956	-4.022821	-0.276313
C	-4.892614	0.010045	-1.107558
C	-4.362099	-0.736271	1.108291
C	-5.250831	-0.679437	0.043241
C	1.941005	-1.743870	1.350196
C	2.559739	4.193344	-1.036651
H	-0.413324	-0.352330	0.798576
H	-2.128510	2.973410	-1.277668
H	0.066544	4.014406	-1.436887
H	1.280894	-3.859563	0.152991
H	2.903433	1.146060	0.867224
H	-3.382319	1.144485	-2.108415
H	-2.454440	-0.149141	1.870995
H	2.316079	-2.691551	-2.478968
H	1.475244	-4.228879	-2.282435
H	0.626651	-2.723153	-1.948891
H	3.692523	-4.087391	0.765512
H	4.156391	-3.508291	-0.842493
H	3.304293	-5.041335	-0.659396
H	1.694236	-0.166113	2.597969
H	-5.573882	0.054910	-1.947902
H	-4.632853	-1.264119	2.014000
H	-6.213902	-1.169153	0.109002
H	2.297263	4.196505	-2.097890
H	3.622238	4.407446	-0.941314
H	1.997596	4.981595	-0.528557

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	1.322980
O1	C13	1.445136
O2	C22	1.412785
O2	C10	1.351078
O3	C21	1.213707
N4	H27	1.008257
N4	N5	1.363437
N4	C7	1.392573
N5	C21	1.358523
N5	H36	1.013265
C6	C9	1.476505
C6	C11	1.387642
C6	C8	1.398478
C7	C10	1.408648
C7	C8	1.385407
C8	H23	1.082462
C9	C14	1.396414
C9	C15	1.396634
C10	C12	1.383761
C11	H24	1.082453
C11	C12	1.391343
C12	H25	1.081911
C13	H26	1.092309
C13	C17	1.515032
C13	C16	1.513633
C14	H28	1.083239
C14	C18	1.387082
C15	H29	1.083298
C15	C19	1.386872
C16	H30	1.091575
C16	H31	1.090005
C16	H32	1.090879
C17	H33	1.090193
C17	H34	1.091449
C17	H35	1.090665
C18	C20	1.388540
C18	H37	1.082736
C19	H38	1.082700
C19	C20	1.388311
C20	H39	1.082429
C22	H41	1.088041
C22	H42	1.093391
C22	H40	1.093221

Solvation input


CPCM Dielectric	-0.03158867Eh
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	-995.13844174	Eh
Nuclear Repulsion	1759.58269544	Eh
Electronic Energy	-2754.72113718	Eh
One Electron Energy	-4849.14763833	Eh
Two Electron Energy	2094.42650115	Eh
Potential Energy	-1985.91597028	Eh
Kinetic Energy	990.77752854	Eh
Virial Ratio	2.00440151
Dispersion correction	-0.017689575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.51186	-4.05060	0.46126
y	-5.94760	7.47776	1.53016
z	-8.74781	7.81498	-0.93283
μ [Debye]			4.70358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13844174	Eh
Final Single Point Energy	-995.15613131
CPCM Dielectric	-0.03158867	Eh
Nuclear Repulsion	1759.58269544	Eh
Dispersion correction	-0.017689575	Eh

Report data

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