Bifenazate_CONF285_octanol

Title:	Bifenazate_CONF285_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344920
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_CONF285_octanol
O	2.285229	-1.996033	-0.127603
O	2.286191	2.914217	-0.063441
O	1.600033	-2.894379	1.824608
N	1.982573	0.427174	0.797096
N	1.799277	-0.665160	1.593338
C	-1.518851	1.261184	-0.129063
C	0.857877	1.120195	0.356734
C	-0.405454	0.552131	0.334677
C	-2.854301	0.630293	-0.133928
C	1.023285	2.438623	-0.112474
C	-1.338669	2.562099	-0.576540
C	-0.075470	3.145439	-0.568624
C	2.451530	-3.293711	-0.741250
C	-3.991024	1.364014	0.211724
C	-3.015210	-0.712972	-0.480309
C	2.338344	-3.064417	-2.232554
C	3.786562	-3.891721	-0.345368
C	-5.246668	0.775164	0.211584
C	-4.270799	-1.302432	-0.479751
C	-5.392758	-0.561615	-0.133396
C	1.875897	-1.939710	1.127444
C	2.526219	4.236636	-0.500039
H	-0.542120	-0.453606	0.711464
H	-2.174894	3.133079	-0.958927
H	0.032338	4.158392	-0.933152
H	1.639309	-3.946989	-0.413962
H	2.769253	0.992757	1.077958
H	-3.892376	2.401791	0.505770
H	-2.154179	-1.301467	-0.773297
H	1.377532	-2.621199	-2.497077
H	3.133184	-2.413857	-2.601501
H	2.418066	-4.017842	-2.754981
H	4.613214	-3.250165	-0.655711
H	3.913577	-4.858894	-0.833180
H	3.860552	-4.056539	0.729475
H	1.372356	-0.543136	2.504505
H	-6.112418	1.361532	0.492255
H	-4.372757	-2.343454	-0.759171
H	-6.372268	-1.022261	-0.132279
H	2.278872	4.368363	-1.556808
H	3.590567	4.417978	-0.366666
H	1.969854	4.970042	0.089921

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	1.321313
O1	C13	1.445056
O2	C22	1.413161
O2	C10	1.350380
O3	C21	1.213891
N4	H27	1.008778
N4	N5	1.364109
N4	C7	1.392529
N5	C21	1.359193
N5	H36	1.013596
C6	C11	1.387473
C6	C8	1.399094
C6	C9	1.476981
C7	C10	1.409173
C7	C8	1.385348
C8	H23	1.082660
C9	C15	1.396507
C9	C14	1.396410
C10	C12	1.383808
C11	C12	1.391409
C11	H24	1.082363
C12	H25	1.081932
C13	C16	1.513068
C13	C17	1.515470
C13	H26	1.092517
C14	C18	1.386862
C14	H28	1.083132
C15	H29	1.083302
C15	C19	1.387071
C16	H30	1.090676
C16	H32	1.090094
C16	H31	1.091385
C17	H33	1.091449
C17	H35	1.089921
C17	H34	1.090650
C18	H37	1.082648
C18	C20	1.388284
C19	C20	1.388367
C19	H38	1.082681
C20	H39	1.082421
C22	H42	1.093380
C22	H41	1.087892
C22	H40	1.093295

Solvation input


CPCM Dielectric	-0.03155799Eh
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	-995.13883883	Eh
Nuclear Repulsion	1749.82103645	Eh
Electronic Energy	-2744.95987528	Eh
One Electron Energy	-4829.55457145	Eh
Two Electron Energy	2084.59469617	Eh
Potential Energy	-1985.91860632	Eh
Kinetic Energy	990.77976749	Eh
Virial Ratio	2.00439964
Dispersion correction	-0.017438956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.00699	-6.37365	0.63334
y	-4.73596	6.36693	1.63097
z	-8.52890	7.84756	-0.68133
μ [Debye]			4.77249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13883883	Eh
Final Single Point Energy	-995.15627779
CPCM Dielectric	-0.03155799	Eh
Nuclear Repulsion	1749.82103645	Eh
Dispersion correction	-0.017438956	Eh

Report data

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