Bifenazate_CONF288_octanol

Title:	Bifenazate_CONF288_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344917
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_CONF288_octanol
O	2.171686	-1.870383	0.608969
O	2.290585	2.973579	-0.339617
O	1.793654	-3.081673	-1.257824
N	2.114194	0.360337	-0.738195
N	2.031361	-0.847403	-1.366179
C	-1.461442	1.208236	-0.199327
C	0.943379	1.080867	-0.521849
C	-0.302896	0.476475	-0.479290
C	-2.775421	0.534940	-0.157104
C	1.041045	2.464886	-0.278330
C	-1.345812	2.570912	0.037205
C	-0.102867	3.194912	-0.007146
C	2.141554	-3.036961	1.460752
C	-3.099235	-0.470777	-1.070456
C	-3.728632	0.890227	0.799360
C	3.497397	-3.713107	1.466909
C	1.732611	-2.540987	2.830787
C	-4.335697	-1.097918	-1.030353
C	-4.965385	0.263922	0.839258
C	-5.275276	-0.733055	-0.075835
C	1.985444	-2.026092	-0.690178
C	2.468149	4.359372	-0.130405
H	-0.384581	-0.589879	-0.647397
H	-2.224732	3.171276	0.233546
H	-0.048178	4.261337	0.166923
H	1.382870	-3.729117	1.088324
H	2.923586	0.894792	-1.014441
H	-2.386145	-0.754787	-1.834803
H	-3.494999	1.650653	1.534396
H	4.273140	-3.039447	1.835270
H	3.469890	-4.582442	2.125064
H	3.784999	-4.063801	0.475743
H	2.462799	-1.841456	3.241420
H	1.657509	-3.385137	3.516577
H	0.759404	-2.049335	2.803755
H	1.740898	-0.875724	-2.336889
H	-4.567215	-1.870379	-1.752783
H	-5.686390	0.551172	1.594107
H	-6.240013	-1.222980	-0.044396
H	1.936667	4.957576	-0.875570
H	3.534580	4.552124	-0.226238
H	2.146211	4.666405	0.868313

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	C13	1.444765
O1	C21	1.321633
O2	C22	1.412700
O2	C10	1.350509
O3	C21	1.213778
N4	N5	1.363767
N4	H27	1.008499
N4	C7	1.391681
N5	H36	1.013631
N5	C21	1.359556
C6	C9	1.477041
C6	C11	1.387877
C6	C8	1.398600
C7	C10	1.408669
C7	C8	1.385750
C8	H23	1.082609
C9	C15	1.396303
C9	C14	1.396615
C10	C12	1.383840
C11	C12	1.391494
C11	H24	1.082353
C12	H25	1.081921
C13	H26	1.092421
C13	C16	1.515098
C13	C17	1.513347
C14	H28	1.083229
C14	C18	1.386994
C15	H29	1.083102
C15	C19	1.386870
C16	H31	1.090719
C16	H30	1.091460
C16	H32	1.090005
C17	H33	1.091393
C17	H34	1.090201
C17	H35	1.090681
C18	H37	1.082683
C18	C20	1.388178
C19	C20	1.388305
C19	H38	1.082662
C20	H39	1.082466
C22	H41	1.087940
C22	H42	1.093321
C22	H40	1.093431

Solvation input


CPCM Dielectric	-0.03142420Eh
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	-995.13857400	Eh
Nuclear Repulsion	1757.14080433	Eh
Electronic Energy	-2752.27937833	Eh
One Electron Energy	-4844.25330791	Eh
Two Electron Energy	2091.97392958	Eh
Potential Energy	-1985.91996722	Eh
Kinetic Energy	990.78139323	Eh
Virial Ratio	2.00439772
Dispersion correction	-0.017618681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.83843	-4.35849	0.47994
y	-3.08617	4.82744	1.74126
z	10.11612	-9.62686	0.48926
μ [Debye]			4.75644

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-995.138574	Eh
Final Single Point Energy	-995.15619268
CPCM Dielectric	-0.0314242	Eh
Nuclear Repulsion	1757.14080433	Eh
Dispersion correction	-0.017618681	Eh

Report data

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