Bifenazate_CONF155_octanol

Title:	Bifenazate_CONF155_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344941
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_CONF155_octanol
O	1.965542	-2.630384	0.849574
O	2.272060	3.083249	-0.517693
O	2.217853	-1.206955	-0.889249
N	2.057340	0.858201	0.909971
N	2.060115	-0.464146	1.248737
C	-1.463767	1.312000	-0.194077
C	0.915346	1.370913	0.290933
C	-0.327541	0.773522	0.417237
C	-2.772782	0.645853	-0.042840
C	1.028850	2.559120	-0.454763
C	-1.330103	2.474475	-0.940088
C	-0.091644	3.095446	-1.066226
C	2.010202	-3.795647	-0.005047
C	-3.164632	0.106353	1.183998
C	-3.649717	0.537184	-1.123782
C	3.449708	-4.197722	-0.257754
C	1.220168	-4.871928	0.707627
C	-4.391413	-0.525505	1.324360
C	-4.876174	-0.095579	-0.984093
C	-5.252430	-0.630917	0.240394
C	2.089545	-1.430729	0.294023
C	2.480196	4.236293	-1.307115
H	-0.416770	-0.146496	0.981423
H	-2.193047	2.925762	-1.412873
H	-0.022174	4.006417	-1.645814
H	1.520001	-3.557445	-0.951806
H	2.935386	1.167154	0.517610
H	-2.511718	0.195400	2.043941
H	-3.361401	0.930202	-2.091174
H	3.960173	-4.446587	0.674708
H	3.477889	-5.078923	-0.899767
H	4.012379	-3.409893	-0.760015
H	1.668063	-5.132942	1.668526
H	1.196957	-5.773422	0.095090
H	0.188018	-4.562766	0.879034
H	1.909239	-0.695877	2.219203
H	-4.677258	-0.931697	2.286448
H	-5.536180	-0.177926	-1.838480
H	-6.209145	-1.125493	0.349083
H	3.540090	4.472088	-1.236442
H	1.907762	5.092339	-0.939412
H	2.229210	4.063630	-2.357232

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	1.327850
O1	C13	1.445756
O2	C22	1.412805
O2	C10	1.350645
O3	C21	1.211062
N4	N5	1.365054
N4	H27	1.010131
N4	C7	1.396507
N5	H36	1.009092
N5	C21	1.358907
C6	C8	1.398096
C6	C9	1.476531
C6	C11	1.387713
C7	C10	1.407402
C7	C8	1.384773
C8	H23	1.082913
C9	C15	1.396159
C9	C14	1.396330
C10	C12	1.384572
C11	C12	1.391149
C11	H24	1.082524
C12	H25	1.081950
C13	C16	1.515817
C13	H26	1.092424
C13	C17	1.513420
C14	H28	1.083387
C14	C18	1.387061
C15	H29	1.083253
C15	C19	1.387119
C16	H32	1.090660
C16	H31	1.090637
C16	H30	1.091785
C17	H34	1.090152
C17	H33	1.091817
C17	H35	1.091006
C18	H37	1.082734
C18	C20	1.388324
C19	C20	1.388353
C19	H38	1.082759
C20	H39	1.082461
C22	H40	1.088104
C22	H41	1.093481
C22	H42	1.093413

Solvation input


CPCM Dielectric	-0.03093979Eh
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	-995.14015903	Eh
Nuclear Repulsion	1749.76650028	Eh
Electronic Energy	-2744.90665932	Eh
One Electron Energy	-4829.99492695	Eh
Two Electron Energy	2085.08826763	Eh
Potential Energy	-1985.91455646	Eh
Kinetic Energy	990.77439742	Eh
Virial Ratio	2.00440641
Dispersion correction	-0.017393603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.82958	-3.48042	0.34917
y	-11.43864	11.29154	-0.14711
z	-2.00510	2.52559	0.52049
μ [Debye]			1.63638

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.14015903	Eh
Final Single Point Energy	-995.15755264
CPCM Dielectric	-0.03093979	Eh
Nuclear Repulsion	1749.76650028	Eh
Dispersion correction	-0.017393603	Eh

Report data

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