Bifenazate_CONF259_octanol

Title:	Bifenazate_CONF259_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344931
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_CONF259_octanol
O	2.309890	-1.928466	-0.161354
O	2.374480	2.950545	-0.321981
O	1.822526	-2.757123	1.879321
N	2.191860	0.518329	0.718509
N	2.090949	-0.542950	1.570674
C	-1.376910	1.197561	-0.056659
C	1.025582	1.155667	0.306307
C	-0.219673	0.555782	0.396774
C	-2.686362	0.523081	0.046892
C	1.125284	2.440799	-0.263608
C	-1.261472	2.467098	-0.603790
C	-0.017974	3.083602	-0.705094
C	2.186461	-3.223694	-0.789711
C	-3.834814	1.237623	0.393086
C	-2.809035	-0.846222	-0.198521
C	0.733450	-3.482066	-1.134703
C	3.077960	-3.185729	-2.011017
C	-5.064642	0.604155	0.491889
C	-4.038388	-1.480245	-0.098631
C	-5.172464	-0.758178	0.247509
C	2.052670	-1.829495	1.131146
C	2.548099	4.252664	-0.843362
H	-0.309761	-0.420555	0.855357
H	-2.133578	2.985855	-0.980144
H	0.039467	4.070678	-1.144318
H	2.548789	-3.990828	-0.101870
H	2.986843	1.108511	0.911385
H	-3.764676	2.296578	0.609373
H	-1.939077	-1.422237	-0.490422
H	0.101681	-3.512087	-0.246482
H	0.348672	-2.716256	-1.810627
H	0.640347	-4.446996	-1.634171
H	3.045160	-4.151090	-2.515912
H	4.116013	-2.988420	-1.740859
H	2.753767	-2.424233	-2.722250
H	1.758630	-0.381825	2.514699
H	-5.940067	1.176883	0.770532
H	-4.110369	-2.541545	-0.300140
H	-6.131843	-1.253041	0.326395
H	2.242410	4.316861	-1.891170
H	3.611480	4.472559	-0.777238
H	1.999419	5.001611	-0.265753

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	1.321557
O1	C13	1.444882
O2	C22	1.413328
O2	C10	1.350459
O3	C21	1.213765
N4	H27	1.008719
N4	C7	1.391515
N4	N5	1.364801
N5	H36	1.013696
N5	C21	1.360091
C6	C9	1.476587
C6	C11	1.387228
C6	C8	1.398814
C7	C10	1.409364
C7	C8	1.385174
C8	H23	1.082427
C9	C14	1.396196
C9	C15	1.396520
C10	C12	1.383887
C11	C12	1.391627
C11	H24	1.082275
C12	H25	1.081913
C13	C16	1.515591
C13	C17	1.512548
C13	H26	1.092200
C14	H28	1.083091
C14	C18	1.386910
C15	C19	1.386821
C15	H29	1.083433
C16	H30	1.090399
C16	H31	1.091509
C16	H32	1.090517
C17	H33	1.089916
C17	H34	1.090628
C17	H35	1.091251
C18	H37	1.082603
C18	C20	1.388272
C19	C20	1.388280
C19	H38	1.082656
C20	H39	1.082368
C22	H42	1.093437
C22	H41	1.087890
C22	H40	1.093375

Solvation input


CPCM Dielectric	-0.03154725Eh
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	-995.13861843	Eh
Nuclear Repulsion	1773.00417449	Eh
Electronic Energy	-2768.14279291	Eh
One Electron Energy	-4875.87813778	Eh
Two Electron Energy	2107.73534486	Eh
Potential Energy	-1985.92120239	Eh
Kinetic Energy	990.78258396	Eh
Virial Ratio	2.00439656
Dispersion correction	-0.018546514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.80317	-1.39732	0.40585
y	-4.52340	6.14235	1.61896
z	-9.90171	9.06211	-0.83961
μ [Debye]			4.74893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13861843	Eh
Final Single Point Energy	-995.15716494
CPCM Dielectric	-0.03154725	Eh
Nuclear Repulsion	1773.00417449	Eh
Dispersion correction	-0.018546514	Eh

Report data

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