pyrazoxyfen_CONF8_octanol

Title:	pyrazoxyfen_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376700
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_CONF8_octanol
Cl	2.000162	0.230914	-2.912865
Cl	5.123521	1.639213	1.191629
O	-2.994819	-1.872008	0.145669
O	-0.731778	0.041824	-1.488289
O	-1.953097	-0.048852	1.793981
N	-1.662727	-3.654834	0.485104
N	-0.391757	-4.098695	0.420870
C	-0.488728	-1.945407	-0.243889
C	-1.776276	-2.386889	0.087011
C	0.327852	-3.087213	0.008420
C	-0.054443	-0.663758	-0.762440
C	1.286656	-0.171853	-0.322340
C	1.793311	-3.246799	-0.199517
C	-2.724349	-4.516168	0.948140
C	-3.260314	-0.512060	-0.122115
C	-2.513441	0.408723	0.822988
C	2.237605	0.332506	-1.204642
C	1.560559	-0.114141	1.040607
C	-2.476795	1.854013	0.504728
C	3.426393	0.879137	-0.749769
C	2.729239	0.447542	1.523105
C	3.652433	0.940382	0.616181
C	-3.339837	2.424947	-0.429466
C	-1.537445	2.656450	1.153182
C	-3.267552	3.780931	-0.707278
C	-1.454727	4.006062	0.859170
C	-2.321256	4.570148	-0.069269
H	2.109624	-2.854409	-1.166128
H	2.374617	-2.731842	0.566691
H	2.057962	-4.303037	-0.160968
H	-3.445723	-4.715030	0.156902
H	-2.275098	-5.454782	1.257237
H	-3.240241	-4.077638	1.800831
H	-3.056519	-0.270653	-1.164800
H	-4.334755	-0.390994	0.040145
H	0.837855	-0.505227	1.744722
H	4.161729	1.251548	-1.449536
H	2.912181	0.494504	2.587408
H	-4.080258	1.825297	-0.942749
H	-0.857205	2.222784	1.874624
H	-3.944845	4.219875	-1.427710
H	-0.713282	4.620217	1.352522
H	-2.256677	5.626206	-0.297078

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	1.727636
Cl2	C22	1.727312
O3	C9	1.324156
O3	C15	1.411260
O4	C11	1.217984
O5	C16	1.210862
N6	C14	1.443378
N6	C9	1.333813
N6	N7	1.347777
N7	C10	1.308070
C8	C11	1.449180
C8	C10	1.426248
C8	C9	1.400779
C10	C13	1.488716
C11	C12	1.494726
C12	C18	1.391394
C12	C17	1.391811
C13	H30	1.089571
C13	H28	1.090120
C13	H29	1.090950
C14	H31	1.089029
C14	H32	1.085525
C14	H33	1.088823
C15	H34	1.089496
C15	H35	1.093347
C15	C16	1.516206
C16	C19	1.480370
C17	C20	1.385255
C18	C21	1.383512
C18	H36	1.082140
C19	C24	1.395269
C19	C23	1.394104
C20	C22	1.385880
C20	H37	1.081241
C21	C22	1.384807
C21	H38	1.080932
C23	C25	1.386037
C23	H39	1.082249
C24	H40	1.082253
C24	C26	1.383741
C25	C27	1.387586
C25	H41	1.081859
C26	C27	1.389627
C26	H42	1.081815
C27	H43	1.082278

Solvation input


CPCM Dielectric	-0.03211797Eh
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	-2027.45089690	Eh
Nuclear Repulsion	2784.95092851	Eh
Electronic Energy	-4812.40182541	Eh
One Electron Energy	-8318.26386796	Eh
Two Electron Energy	3505.86204254	Eh
Potential Energy	-4048.95426085	Eh
Kinetic Energy	2021.50336394	Eh
Virial Ratio	2.00294213
Dispersion correction	-0.025883898	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.18810	21.71065	-1.47745
y	-7.02006	7.67587	0.65580
z	6.89840	-6.62583	0.27258
μ [Debye]			4.16672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4508969	Eh
Final Single Point Energy	-2027.4767808
CPCM Dielectric	-0.03211797	Eh
Nuclear Repulsion	2784.95092851	Eh
Dispersion correction	-0.025883898	Eh

Report data

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