pyrazoxyfen_CONF115_octanol

Title:	pyrazoxyfen_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376755
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_CONF115_octanol
Cl	0.392455	1.703479	-2.026915
Cl	4.314301	2.165022	1.567961
O	-0.438923	-1.628904	1.704851
O	0.502543	-1.290755	-2.686983
O	-2.736504	-0.610907	0.689335
N	-1.351159	-3.487215	0.777364
N	-1.483301	-4.175914	-0.370899
C	-0.279719	-2.302214	-0.731997
C	-0.650008	-2.366942	0.616614
C	-0.868900	-3.476119	-1.290136
C	0.516896	-1.344551	-1.470205
C	1.433464	-0.441158	-0.710937
C	-0.828725	-3.959127	-2.695059
C	-1.984551	-3.942882	1.991095
C	-0.633725	-0.227489	1.708574
C	-1.889738	0.203814	0.979857
C	1.478743	0.935563	-0.927959
C	2.317177	-0.991952	0.212856
C	-2.014741	1.634651	0.622708
C	2.351159	1.745163	-0.218660
C	3.217798	-0.207594	0.911666
C	3.216993	1.159937	0.691876
C	-2.996588	2.008768	-0.295390
C	-1.158748	2.605039	1.143730
C	-3.105742	3.326991	-0.700721
C	-1.280630	3.927026	0.747768
C	-2.246298	4.287547	-0.181622
H	0.191916	-4.034372	-3.070574
H	-1.287417	-4.945105	-2.758162
H	-1.370394	-3.290750	-3.364599
H	-2.536230	-4.847724	1.755645
H	-1.248901	-4.171246	2.760613
H	-2.679490	-3.194704	2.369553
H	-0.725019	0.056219	2.760749
H	0.241701	0.289165	1.319365
H	2.308333	-2.060819	0.384768
H	2.354848	2.814946	-0.376728
H	3.901710	-0.658480	1.617189
H	-3.662472	1.263294	-0.710151
H	-0.394967	2.347565	1.865992
H	-3.858208	3.606297	-1.426406
H	-0.615776	4.674981	1.159163
H	-2.330637	5.317925	-0.502209

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	1.725520
Cl2	C22	1.726791
O3	C15	1.414894
O3	C9	1.331734
O4	C11	1.218051
O5	C16	1.210449
N6	C14	1.442900
N6	N7	1.345465
N6	C9	1.331340
N7	C10	1.308510
C8	C11	1.447987
C8	C9	1.400020
C8	C10	1.427132
C10	C13	1.486176
C11	C12	1.494223
C12	C18	1.392019
C12	C17	1.394457
C13	H29	1.089281
C13	H30	1.090145
C13	H28	1.090129
C14	H32	1.088802
C14	H33	1.089009
C14	H31	1.085599
C15	H34	1.093571
C15	H35	1.088479
C15	C16	1.514800
C16	C19	1.480026
C17	C20	1.385520
C18	H36	1.082640
C18	C21	1.383716
C19	C24	1.394934
C19	C23	1.395310
C20	H37	1.081404
C20	C22	1.386086
C21	C22	1.385081
C21	H38	1.081109
C23	C25	1.383445
C23	H39	1.082201
C24	C26	1.385385
C24	H40	1.082274
C25	C27	1.389524
C25	H41	1.082052
C26	C27	1.387896
C26	H42	1.081995
C27	H43	1.082390

Solvation input


CPCM Dielectric	-0.03767160Eh
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	-2027.44928457	Eh
Nuclear Repulsion	2856.65284837	Eh
Electronic Energy	-4884.10213294	Eh
One Electron Energy	-8460.38654672	Eh
Two Electron Energy	3576.28441378	Eh
Potential Energy	-4048.94607698	Eh
Kinetic Energy	2021.49679241	Eh
Virial Ratio	2.00294460
Dispersion correction	-0.028317672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.59501	18.17848	0.58348
y	-11.61611	13.23009	1.61398
z	4.36666	-1.58352	2.78314
μ [Debye]			8.31104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44928457	Eh
Final Single Point Energy	-2027.47760224
CPCM Dielectric	-0.0376716	Eh
Nuclear Repulsion	2856.65284837	Eh
Dispersion correction	-0.028317672	Eh

Report data

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