pyrazoxyfen_CONF71_octanol

Title:	pyrazoxyfen_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376701
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_CONF71_octanol
Cl	0.783574	0.882857	-2.936637
Cl	2.748262	3.319943	1.386470
O	-2.396475	-1.798368	-0.041997
O	1.298563	-2.030671	-2.225850
O	-1.584752	-0.220293	1.898564
N	-1.590102	-3.790310	0.673663
N	-0.533580	-4.615812	0.596977
C	-0.062233	-2.665519	-0.435572
C	-1.357800	-2.619442	0.069027
C	0.384354	-3.966912	-0.075868
C	0.765746	-1.710769	-1.183669
C	1.099523	-0.396407	-0.555571
C	1.719423	-4.568619	-0.336756
C	-2.826067	-4.222989	1.277912
C	-2.206442	-0.446510	-0.368353
C	-1.732817	0.343058	0.837279
C	1.264986	0.784163	-1.280625
C	1.420966	-0.377966	0.799858
C	-1.478213	1.789566	0.665543
C	1.751018	1.935960	-0.687352
C	1.928594	0.754085	1.412061
C	2.099274	1.899811	0.653668
C	-1.677741	2.435264	-0.554570
C	-0.999149	2.518700	1.755271
C	-1.396284	3.786138	-0.682878
C	-0.719998	3.866988	1.624934
C	-0.914696	4.501685	0.404636
H	1.891489	-4.724043	-1.401941
H	2.525245	-3.932563	0.033092
H	1.799415	-5.534261	0.160344
H	-3.569844	-4.482653	0.524534
H	-2.612835	-5.102131	1.878721
H	-3.229237	-3.447712	1.926074
H	-1.540451	-0.320432	-1.227875
H	-3.184199	-0.071306	-0.679976
H	1.296328	-1.279778	1.384958
H	1.858074	2.845274	-1.262254
H	2.187443	0.736139	2.461468
H	-2.051417	1.900092	-1.417766
H	-0.838911	2.028059	2.706136
H	-1.550098	4.279337	-1.633529
H	-0.343306	4.423479	2.472646
H	-0.688604	5.555193	0.300952

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	1.727389
Cl2	C22	1.724807
O3	C15	1.403617
O3	C9	1.328659
O4	C11	1.213414
O5	C16	1.210625
N6	C14	1.442199
N6	C9	1.338088
N6	N7	1.342972
N7	C10	1.310112
C8	C10	1.422129
C8	C11	1.468586
C8	C9	1.391128
C10	C13	1.487455
C11	C12	1.494477
C12	C18	1.393145
C12	C17	1.395287
C13	H28	1.090130
C13	H30	1.089023
C13	H29	1.091194
C14	H32	1.085970
C14	H33	1.087986
C14	H31	1.090050
C15	H35	1.092655
C15	H34	1.094631
C15	C16	1.516999
C16	C19	1.478750
C17	C20	1.383776
C18	C21	1.383480
C18	H36	1.082193
C19	C24	1.395939
C19	C23	1.394781
C20	H37	1.081122
C20	C22	1.385974
C21	H38	1.081009
C21	C22	1.384550
C23	H39	1.082197
C23	C25	1.385836
C24	H40	1.081919
C24	C26	1.383038
C25	H41	1.081962
C25	C27	1.388028
C26	C27	1.389199
C26	H42	1.081755
C27	H43	1.082473

Solvation input


CPCM Dielectric	-0.03535953Eh
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	-2027.44634999	Eh
Nuclear Repulsion	2896.10484400	Eh
Electronic Energy	-4923.55119399	Eh
One Electron Energy	-8539.05521773	Eh
Two Electron Energy	3615.50402373	Eh
Potential Energy	-4048.94256714	Eh
Kinetic Energy	2021.49621715	Eh
Virial Ratio	2.00294343
Dispersion correction	-0.031149723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.62592	11.29645	-1.32947
y	-12.52633	14.80203	2.27570
z	7.82120	-7.31324	0.50796
μ [Debye]			6.82241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44634999	Eh
Final Single Point Energy	-2027.47749971
CPCM Dielectric	-0.03535953	Eh
Nuclear Repulsion	2896.104844	Eh
Dispersion correction	-0.031149723	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License