Bifenazate_CONF49_octanol

Title:	Bifenazate_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344896
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_CONF49_octanol
O	2.244671	-1.467134	-0.056715
O	2.411524	2.409365	0.340269
O	1.624582	-3.184812	1.272265
N	1.660883	0.296711	1.775462
N	1.544685	-1.047205	2.002388
C	-1.484290	1.032904	-0.058369
C	0.740621	0.885893	0.905481
C	-0.555494	0.412802	0.782323
C	-2.863022	0.513291	-0.162090
C	1.130861	2.017234	0.166879
C	-1.080934	2.147882	-0.781992
C	0.216446	2.635178	-0.670637
C	2.501116	-2.319145	-1.193892
C	-3.948718	1.385590	-0.266801
C	-3.118322	-0.859708	-0.153717
C	2.370249	-1.427644	-2.410093
C	3.873678	-2.950008	-1.077646
C	-5.245157	0.901609	-0.360214
C	-4.414988	-1.343969	-0.243753
C	-5.485264	-0.465775	-0.347445
C	1.796664	-2.001075	1.067587
C	2.899799	3.485710	-0.433838
H	-0.857992	-0.445104	1.370231
H	-1.765267	2.638401	-1.462207
H	0.502363	3.495387	-1.261469
H	1.735654	-3.097978	-1.231650
H	2.617601	0.595980	1.652521
H	-3.782785	2.455933	-0.253706
H	-2.294830	-1.561097	-0.093677
H	3.109619	-0.624530	-2.399214
H	2.529350	-2.014692	-3.314628
H	1.376751	-0.981903	-2.474188
H	4.073226	-3.556248	-1.962131
H	3.952773	-3.603239	-0.208925
H	4.653657	-2.189217	-1.012340
H	1.212253	-1.343868	2.907724
H	-6.071477	1.597536	-0.432494
H	-4.588068	-2.412722	-0.240463
H	-6.497337	-0.843301	-0.417520
H	2.840111	3.277970	-1.505651
H	3.945416	3.612992	-0.161727
H	2.368381	4.417088	-0.221028

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	1.322822
O1	C13	1.443904
O2	C22	1.412860
O2	C10	1.350529
O3	C21	1.213564
N4	N5	1.367884
N4	H27	1.009943
N4	C7	1.396741
N5	C21	1.359123
N5	H36	1.009036
C6	C11	1.389065
C6	C8	1.397838
C6	C9	1.477044
C7	C10	1.406326
C7	C8	1.385243
C8	H23	1.083118
C9	C15	1.396558
C9	C14	1.396641
C10	C12	1.385440
C11	C12	1.390342
C11	H24	1.082411
C12	H25	1.082031
C13	C16	1.513620
C13	H26	1.092675
C13	C17	1.515067
C14	C18	1.386981
C14	H28	1.083208
C15	H29	1.083370
C15	C19	1.387068
C16	H32	1.090794
C16	H30	1.091686
C16	H31	1.090010
C17	H35	1.091529
C17	H33	1.090715
C17	H34	1.089790
C18	H37	1.082748
C18	C20	1.388364
C19	H38	1.082682
C19	C20	1.388333
C20	H39	1.082464
C22	H41	1.087915
C22	H42	1.093233
C22	H40	1.093390

Solvation input


CPCM Dielectric	-0.02962770Eh
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	-995.13832960	Eh
Nuclear Repulsion	1790.61836309	Eh
Electronic Energy	-2785.75669269	Eh
One Electron Energy	-4911.10719110	Eh
Two Electron Energy	2125.35049842	Eh
Potential Energy	-1985.91814558	Eh
Kinetic Energy	990.77981599	Eh
Virial Ratio	2.00439907
Dispersion correction	-0.018967061	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.46086	-7.56030	0.90056
y	-0.68886	2.18297	1.49411
z	-12.02170	11.00539	-1.01631
μ [Debye]			5.13183

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.1383296	Eh
Final Single Point Energy	-995.15729666
CPCM Dielectric	-0.0296277	Eh
Nuclear Repulsion	1790.61836309	Eh
Dispersion correction	-0.018967061	Eh

Report data

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