pyrazoxyfen_CONF18_water

Title:	pyrazoxyfen_CONF18_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376679
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_CONF18_water
Cl	0.293608	0.599721	-1.434987
Cl	5.540434	1.482033	-0.904724
O	-2.612131	-1.835347	1.346885
O	0.106678	-0.436540	2.403075
O	-3.048465	-0.369889	-0.860116
N	-1.704239	-3.338032	-0.104102
N	-0.556826	-3.688537	-0.715782
C	-0.215397	-1.865983	0.565112
C	-1.549001	-2.270154	0.675520
C	0.341482	-2.808490	-0.348976
C	0.469786	-0.830213	1.304778
C	1.714619	-0.247639	0.716839
C	1.739342	-2.931073	-0.843096
C	-2.932367	-4.059027	-0.343311
C	-2.815076	-0.441214	1.491639
C	-2.854276	0.268282	0.153125
C	1.741091	0.406620	-0.510046
C	2.894047	-0.317929	1.451392
C	-2.701325	1.739752	0.129878
C	2.910359	0.950109	-1.016368
C	4.079213	0.201450	0.962631
C	4.073111	0.827560	-0.273763
C	-3.141285	2.437172	-0.998531
C	-2.086759	2.441518	1.167408
C	-2.980254	3.808343	-1.080226
C	-1.916000	3.814615	1.076541
C	-2.362836	4.499292	-0.043694
H	1.859979	-3.876181	-1.370214
H	2.001311	-2.131040	-1.536144
H	2.461719	-2.905778	-0.027675
H	-3.721645	-3.376902	-0.652879
H	-2.753095	-4.771208	-1.141830
H	-3.253576	-4.600345	0.544647
H	-3.800946	-0.326830	1.949843
H	-2.093810	-0.014081	2.183280
H	2.891416	-0.811170	2.414590
H	2.911368	1.461771	-1.968891
H	4.990142	0.120596	1.538863
H	-3.620414	1.906243	-1.810368
H	-1.709481	1.933750	2.043522
H	-3.331788	4.341113	-1.953612
H	-1.426848	4.347188	1.880858
H	-2.228758	5.570860	-0.111793

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	1.728586
Cl2	C22	1.726118
O3	C9	1.330426
O3	C15	1.416244
O4	C11	1.221917
O5	C16	1.213107
N6	C9	1.331267
N6	C14	1.444075
N6	N7	1.346686
N7	C10	1.309957
C8	C9	1.397871
C8	C11	1.445476
C8	C10	1.426180
C10	C13	1.487681
C11	C12	1.494883
C12	C18	1.391244
C12	C17	1.390684
C13	H30	1.089670
C13	H29	1.090411
C13	H28	1.088869
C14	H33	1.088425
C14	H32	1.084884
C14	H31	1.088157
C15	C16	1.515434
C15	H34	1.093149
C15	H35	1.086754
C16	C19	1.479580
C17	C20	1.385254
C18	C21	1.383207
C18	H36	1.082148
C19	C24	1.395219
C19	C23	1.397593
C20	C22	1.385089
C20	H37	1.081249
C21	C22	1.385901
C21	H38	1.080913
C23	C25	1.383009
C23	H39	1.081910
C24	C26	1.386655
C24	H40	1.080621
C25	C27	1.390329
C25	H41	1.081769
C26	C27	1.386857
C26	H42	1.081587
C27	H43	1.082069

Solvation input


CPCM Dielectric	-0.03756681Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2027.44317422	Eh
Nuclear Repulsion	2818.76390438	Eh
Electronic Energy	-4846.20707859	Eh
One Electron Energy	-8385.86683146	Eh
Two Electron Energy	3539.65975287	Eh
Potential Energy	-4048.94098352	Eh
Kinetic Energy	2021.49780931	Eh
Virial Ratio	2.00294107
Dispersion correction	-0.027025027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.33317	18.07423	-0.25894
y	-5.73348	6.90610	1.17262
z	4.89432	-4.19015	0.70417
μ [Debye]			3.53844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44317422	Eh
Final Single Point Energy	-2027.47019924
CPCM Dielectric	-0.03756681	Eh
Nuclear Repulsion	2818.76390438	Eh
Dispersion correction	-0.027025027	Eh

Report data

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