pyrazoxyfen_CONF118_octanol

Title:	pyrazoxyfen_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376753
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H16Cl2N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
pyrazoxyfen_CONF118_octanol
Cl	0.416527	1.800592	-1.987742
Cl	4.405135	2.094292	1.546755
O	-0.431780	-1.632133	1.720000
O	0.390478	-1.168636	-2.676249
O	-2.790500	-0.630969	0.806309
N	-1.343878	-3.482656	0.771501
N	-1.491367	-4.146503	-0.388167
C	-0.319803	-2.250005	-0.732182
C	-0.658435	-2.351068	0.621483
C	-0.906006	-3.417958	-1.304768
C	0.450940	-1.264266	-1.463809
C	1.400285	-0.394042	-0.705667
C	-0.885901	-3.871471	-2.720093
C	-1.937829	-3.976386	1.990001
C	-0.651470	-0.233953	1.747564
C	-1.926604	0.183985	1.040512
C	1.487864	0.983021	-0.910843
C	2.279180	-0.981025	0.200834
C	-2.041821	1.600951	0.631019
C	2.399490	1.755792	-0.209533
C	3.214908	-0.233556	0.893544
C	3.259156	1.134509	0.682488
C	-2.992412	1.943503	-0.330831
C	-1.205091	2.588568	1.150996
C	-3.087145	3.248165	-0.782079
C	-1.315883	3.897331	0.711724
C	-2.248840	4.226388	-0.261871
H	-1.441230	-3.193504	-3.368372
H	0.129615	-3.933659	-3.112200
H	-1.339520	-4.858831	-2.795834
H	-2.481636	-4.884228	1.748029
H	-1.178139	-4.210458	2.734108
H	-2.633681	-3.248231	2.404200
H	-0.737713	0.032350	2.804859
H	0.211118	0.302134	1.355772
H	2.241948	-2.051064	0.360665
H	2.439024	2.825769	-0.361110
H	3.893428	-0.712970	1.585344
H	-3.642071	1.182983	-0.744423
H	-0.467544	2.353585	1.907620
H	-3.812389	3.503299	-1.543626
H	-0.667785	4.659300	1.124170
H	-2.322061	5.245984	-0.617950

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.725079
Cl2	C22	1.726676
O3	C15	1.415603
O3	C9	1.332284
O4	C11	1.217707
O5	C16	1.210503
N6	C14	1.442667
N6	N7	1.344350
N6	C9	1.331476
N7	C10	1.309039
C8	C11	1.449484
C8	C9	1.399033
C8	C10	1.426746
C10	C13	1.486346
C11	C12	1.494431
C12	C18	1.392390
C12	C17	1.395016
C13	H30	1.089214
C13	H28	1.090090
C13	H29	1.090361
C14	H32	1.088859
C14	H33	1.089027
C14	H31	1.085566
C15	H34	1.093722
C15	H35	1.088553
C15	C16	1.516760
C16	C19	1.479443
C17	C20	1.385667
C18	H36	1.082551
C18	C21	1.383526
C19	C24	1.394948
C19	C23	1.395034
C20	H37	1.081383
C20	C22	1.385900
C21	C22	1.384956
C21	H38	1.081117
C23	C25	1.383742
C23	H39	1.082361
C24	C26	1.384953
C24	H40	1.082438
C25	C27	1.389349
C25	H41	1.082140
C26	C27	1.388011
C26	H42	1.082007
C27	H43	1.082465

Solvation input


CPCM Dielectric	-0.03746621Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2027.44887745	Eh
Nuclear Repulsion	2857.33834451	Eh
Electronic Energy	-4884.78722196	Eh
One Electron Energy	-8461.75955542	Eh
Two Electron Energy	3576.97233346	Eh
Potential Energy	-4048.94402777	Eh
Kinetic Energy	2021.49515032	Eh
Virial Ratio	2.00294521
Dispersion correction	-0.028323800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.78376	18.45521	0.67145
y	-11.88730	13.40957	1.52228
z	4.04726	-1.35611	2.69116
μ [Debye]			8.04209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44887745	Eh
Final Single Point Energy	-2027.47720125
CPCM Dielectric	-0.03746621	Eh
Nuclear Repulsion	2857.33834451	Eh
Dispersion correction	-0.028323800	Eh

Report data

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