pyrazoxyfen_CONF236_octanol

Title:	pyrazoxyfen_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376723
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_CONF236_octanol
Cl	2.359876	-0.591885	-2.672954
Cl	2.432950	3.665222	0.557496
O	-1.500289	-0.814699	0.235088
O	2.272291	-2.882753	-0.600608
O	-0.784429	1.631039	-2.087913
N	-2.033881	-3.011660	0.733841
N	-1.476837	-4.230917	0.836809
C	0.074271	-2.738264	0.181112
C	-1.146471	-2.092053	0.357908
C	-0.218165	-4.094501	0.491959
C	1.353027	-2.184783	-0.214964
C	1.550984	-0.706976	-0.080410
C	0.698852	-5.262674	0.483778
C	-3.423618	-2.802664	1.065910
C	-1.642366	-0.319082	-1.097986
C	-1.367376	1.170235	-1.131288
C	2.078146	0.074889	-1.104048
C	1.283486	-0.093256	1.140266
C	-1.846410	2.038358	-0.030096
C	2.341916	1.423128	-0.922297
C	1.549573	1.247095	1.353225
C	2.086322	1.989864	0.314973
C	-1.219422	3.271638	0.155260
C	-2.923516	1.689018	0.784612
C	-1.640970	4.127703	1.156731
C	-3.361842	2.562039	1.768529
C	-2.715192	3.774251	1.964252
H	1.038111	-5.497330	-0.525520
H	1.587838	-5.079455	1.087792
H	0.190903	-6.139650	0.882685
H	-3.900655	-3.775656	1.131955
H	-3.526158	-2.291460	2.022181
H	-3.922181	-2.222399	0.292397
H	-0.950474	-0.815273	-1.781891
H	-2.660834	-0.506112	-1.458439
H	0.879351	-0.681373	1.954482
H	2.738418	2.018762	-1.733071
H	1.341191	1.699453	2.312688
H	-0.392968	3.557364	-0.481372
H	-3.449064	0.753494	0.646992
H	-1.135730	5.073147	1.304807
H	-4.207626	2.291858	2.387058
H	-3.050924	4.446510	2.743429

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	1.727838
Cl2	C22	1.727945
O3	C15	1.429303
O3	C9	1.331129
O4	C11	1.216935
O5	C16	1.211321
N6	C14	1.444063
N6	N7	1.344429
N6	C9	1.332103
N7	C10	1.312168
C8	C11	1.448597
C8	C10	1.421803
C8	C9	1.392500
C10	C13	1.485131
C11	C12	1.497066
C12	C17	1.391779
C12	C18	1.392213
C13	H30	1.089140
C13	H29	1.090274
C13	H28	1.090341
C14	H32	1.089173
C14	H31	1.085652
C14	H33	1.087931
C15	H34	1.092083
C15	H35	1.096441
C15	C16	1.514858
C16	C19	1.481801
C17	C20	1.385769
C18	C21	1.383002
C18	H36	1.082661
C19	C24	1.394971
C19	C23	1.395869
C20	C22	1.384686
C20	H37	1.081364
C21	C22	1.384837
C21	H38	1.081027
C23	C25	1.383291
C23	H39	1.081650
C24	H40	1.081825
C24	C26	1.386502
C25	H41	1.082154
C25	C27	1.389594
C26	H42	1.082094
C26	C27	1.387776
C27	H43	1.082481

Solvation input


CPCM Dielectric	-0.03904536Eh
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	-2027.44953859	Eh
Nuclear Repulsion	2847.33397696	Eh
Electronic Energy	-4874.78351554	Eh
One Electron Energy	-8441.50402368	Eh
Two Electron Energy	3566.72050814	Eh
Potential Energy	-4048.94576635	Eh
Kinetic Energy	2021.49622776	Eh
Virial Ratio	2.00294500
Dispersion correction	-0.028888437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.64228	21.45072	-3.19156
y	-11.04781	12.00373	0.95592
z	12.98196	-11.04811	1.93385
μ [Debye]			9.79157

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44953859	Eh
Final Single Point Energy	-2027.47842703
CPCM Dielectric	-0.03904536	Eh
Nuclear Repulsion	2847.33397696	Eh
Dispersion correction	-0.028888437	Eh

Report data

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