pyrazoxyfen_CONF24_octanol

Title:	pyrazoxyfen_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376721
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_CONF24_octanol
Cl	0.638158	0.430581	-1.592344
Cl	5.817176	1.219157	-0.490648
O	-2.675594	-1.704168	1.206246
O	-0.070380	-0.099652	2.252986
O	-2.691653	-0.275444	-1.055590
N	-1.659540	-3.326667	-0.001694
N	-0.469761	-3.741201	-0.477419
C	-0.216693	-1.790566	0.624843
C	-1.561567	-2.181221	0.668172
C	0.403099	-2.828685	-0.135093
C	0.408760	-0.670980	1.286381
C	1.746596	-0.210593	0.797020
C	1.831664	-3.010675	-0.511863
C	-2.862095	-4.084544	-0.247932
C	-2.905467	-0.313426	1.301433
C	-2.787071	0.378555	-0.041489
C	1.952176	0.308394	-0.475582
C	2.822232	-0.239239	1.678511
C	-2.788044	1.860215	-0.055356
C	3.197501	0.760607	-0.882088
C	4.080203	0.188234	1.293852
C	4.253621	0.682420	0.010476
C	-2.557749	2.520215	-1.263981
C	-2.996818	2.610979	1.102131
C	-2.526446	3.902737	-1.310103
C	-2.971371	3.995880	1.051674
C	-2.732579	4.643071	-0.152188
H	1.972979	-4.010056	-0.922304
H	2.149924	-2.296962	-1.272434
H	2.500585	-2.899525	0.341283
H	-3.262497	-4.503825	0.673980
H	-3.620863	-3.460664	-0.717532
H	-2.609221	-4.897132	-0.921900
H	-3.933218	-0.211242	1.659574
H	-2.251602	0.139011	2.045442
H	2.679210	-0.624472	2.680065
H	3.336729	1.167280	-1.874543
H	4.908879	0.139744	1.986753
H	-2.397372	1.951026	-2.169987
H	-3.181489	2.133116	2.055404
H	-2.339905	4.406181	-2.249698
H	-3.134256	4.568841	1.954907
H	-2.705784	5.724556	-0.188841

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	1.728794
Cl2	C22	1.727402
O3	C15	1.412822
O3	C9	1.325956
O4	C11	1.220785
O5	C16	1.210463
N6	N7	1.346747
N6	C9	1.330551
N6	C14	1.442619
N7	C10	1.308341
C8	C11	1.443017
C8	C9	1.401133
C8	C10	1.428053
C10	C13	1.488581
C11	C12	1.497076
C12	C18	1.390985
C12	C17	1.389650
C13	H30	1.089802
C13	H29	1.090479
C13	H28	1.089584
C14	H31	1.089055
C14	H32	1.088797
C14	H33	1.085577
C15	H34	1.093151
C15	H35	1.088939
C15	C16	1.515353
C16	C19	1.481725
C17	C20	1.385849
C18	C21	1.383180
C18	H36	1.082576
C19	C24	1.395353
C19	C23	1.396213
C20	C22	1.384981
C20	H37	1.081543
C21	C22	1.386127
C21	H38	1.081280
C23	C25	1.383645
C23	H39	1.081917
C24	C26	1.386053
C24	H40	1.082213
C25	C27	1.389731
C25	H41	1.082170
C26	C27	1.387502
C26	H42	1.081964
C27	H43	1.082438

Solvation input


CPCM Dielectric	-0.03193695Eh
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	-2027.45241270	Eh
Nuclear Repulsion	2792.55984918	Eh
Electronic Energy	-4820.01226189	Eh
One Electron Energy	-8333.57238035	Eh
Two Electron Energy	3513.56011846	Eh
Potential Energy	-4048.95156830	Eh
Kinetic Energy	2021.49915560	Eh
Virial Ratio	2.00294497
Dispersion correction	-0.025969813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.69144	19.91929	-0.77215
y	-4.84972	5.82986	0.98014
z	5.16826	-4.36634	0.80193
μ [Debye]			3.77008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4524127	Eh
Final Single Point Energy	-2027.47838252
CPCM Dielectric	-0.03193695	Eh
Nuclear Repulsion	2792.55984918	Eh
Dispersion correction	-0.025969813	Eh

Report data

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