Bifenazate_CONF334_octanol

Title:	Bifenazate_CONF334_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344909
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_CONF334_octanol
O	2.116091	-2.810330	-0.321476
O	2.269236	3.303804	-0.570019
O	2.511317	-1.351972	1.359421
N	2.236720	0.655520	-0.477473
N	2.206883	-0.669360	-0.793806
C	-1.386134	1.395075	-0.116407
C	1.026746	1.340371	-0.393774
C	-0.185498	0.688709	-0.240076
C	-2.655030	0.665816	0.076782
C	1.046489	2.748453	-0.425729
C	-1.349432	2.781103	-0.164973
C	-0.140187	3.452530	-0.319616
C	2.095062	-3.947351	0.568123
C	-2.709319	-0.464863	0.894862
C	-3.830789	1.087834	-0.546915
C	0.732041	-4.071027	1.220280
C	2.442357	-5.150510	-0.281387
C	-3.899667	-1.150361	1.084284
C	-5.021485	0.402202	-0.357771
C	-5.062031	-0.719718	0.458999
C	2.291843	-1.597770	0.196068
C	2.368138	4.711857	-0.630731
H	-0.210607	-0.393555	-0.235977
H	-2.257920	3.359435	-0.056150
H	-0.144391	4.534234	-0.342161
H	2.862935	-3.813502	1.333687
H	2.998790	1.149292	-0.915321
H	-1.816076	-0.802047	1.407040
H	-3.811858	1.948837	-1.204024
H	0.486666	-3.198554	1.826487
H	-0.052492	-4.204108	0.473102
H	0.717597	-4.939984	1.879298
H	2.479662	-6.042063	0.344457
H	3.419008	-5.037717	-0.754066
H	1.698057	-5.320734	-1.061505
H	1.872978	-0.947789	-1.709404
H	-3.919634	-2.019379	1.729771
H	-5.919721	0.742360	-0.857510
H	-5.991789	-1.253911	0.606799
H	3.424223	4.942883	-0.753423
H	2.011392	5.186297	0.287321
H	1.818970	5.124451	-1.481469

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	1.330053
O1	C13	1.443830
O2	C10	1.350683
O2	C22	1.412827
O3	C21	1.209122
N4	N5	1.362448
N4	C7	1.392862
N4	H27	1.008103
N5	C21	1.359784
N5	H36	1.013575
C6	C8	1.398490
C6	C11	1.387364
C6	C9	1.476224
C7	C10	1.408583
C7	C8	1.384854
C8	H23	1.082563
C9	C15	1.396247
C9	C14	1.396652
C10	C12	1.383902
C11	H24	1.082433
C11	C12	1.391762
C12	H25	1.081947
C13	C16	1.516058
C13	H26	1.092535
C13	C17	1.513233
C14	C18	1.386621
C14	H28	1.083468
C15	C19	1.386948
C15	H29	1.083271
C16	H30	1.090369
C16	H32	1.090688
C16	H31	1.091548
C17	H34	1.090869
C17	H35	1.091578
C17	H33	1.089926
C18	H37	1.082702
C18	C20	1.388353
C19	H38	1.082716
C19	C20	1.388331
C20	H39	1.082431
C22	H42	1.093423
C22	H40	1.087999
C22	H41	1.093243

Solvation input


CPCM Dielectric	-0.03380839Eh
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	-995.13975013	Eh
Nuclear Repulsion	1745.73842826	Eh
Electronic Energy	-2740.87817840	Eh
One Electron Energy	-4821.55424748	Eh
Two Electron Energy	2080.67606909	Eh
Potential Energy	-1985.92175109	Eh
Kinetic Energy	990.78200096	Eh
Virial Ratio	2.00439829
Dispersion correction	-0.017605153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.26507	0.18050	-0.08457
y	-10.38743	10.57940	0.19197
z	0.32977	-1.91437	-1.58460
μ [Debye]			4.06288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.13975013	Eh
Final Single Point Energy	-995.15735529
CPCM Dielectric	-0.03380839	Eh
Nuclear Repulsion	1745.73842826	Eh
Dispersion correction	-0.017605153	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License