pyrazoxyfen_CONF93_water

Title:	pyrazoxyfen_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376651
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_CONF93_water
Cl	1.153714	-1.100004	-2.277440
Cl	2.266706	3.892216	-0.753414
O	-1.500969	-1.023076	-0.339906
O	2.278784	-2.284975	1.425395
O	-1.585544	0.458380	2.543070
N	-1.742241	-3.341376	-0.303780
N	-1.057633	-4.454268	0.018159
C	0.215422	-2.639150	0.399972
C	-1.024843	-2.238602	-0.083889
C	0.117909	-4.056738	0.443198
C	1.357198	-1.835202	0.760116
C	1.444075	-0.401043	0.337220
C	1.146212	-5.040739	0.864063
C	-3.108996	-3.431547	-0.761633
C	-2.483382	-0.512780	0.579183
C	-1.853217	0.625279	1.370000
C	1.411316	0.022761	-0.987303
C	1.722330	0.546961	1.319403
C	-1.605175	1.912363	0.686902
C	1.649694	1.344069	-1.332117
C	1.947790	1.874210	1.004425
C	1.921200	2.256940	-0.327290
C	-1.802747	2.071694	-0.685363
C	-1.173269	3.005597	1.444388
C	-1.572886	3.299591	-1.287032
C	-0.959879	4.232174	0.844169
C	-1.156769	4.380118	-0.523919
H	2.085179	-4.889529	0.331684
H	1.362667	-4.960531	1.929508
H	0.801832	-6.053999	0.664961
H	-3.804629	-3.450011	0.075959
H	-3.343872	-2.588028	-1.405014
H	-3.221088	-4.345968	-1.336719
H	-3.343363	-0.172265	0.002264
H	-2.816816	-1.283146	1.275868
H	1.763014	0.239078	2.355983
H	1.644439	1.647027	-2.369896
H	2.157461	2.592416	1.784313
H	-2.135141	1.250407	-1.305386
H	-1.015061	2.896663	2.509157
H	-1.723624	3.411695	-2.352253
H	-0.636110	5.075166	1.439682
H	-0.984219	5.339079	-0.994252

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	1.729570
Cl2	C22	1.724843
O3	C9	1.330317
O3	C15	1.438840
O4	C11	1.222380
O5	C16	1.214742
N6	C9	1.333837
N6	C14	1.444223
N6	N7	1.345683
N7	C10	1.311712
C8	C10	1.421595
C8	C11	1.442113
C8	C9	1.390258
C10	C13	1.484181
C11	C12	1.497732
C12	C17	1.391059
C12	C18	1.393133
C13	H30	1.088547
C13	H29	1.090165
C13	H28	1.089932
C14	H32	1.086568
C14	H33	1.086027
C14	H31	1.088947
C15	H34	1.090116
C15	H35	1.090877
C15	C16	1.522392
C16	C19	1.478084
C17	C20	1.386209
C18	C21	1.382618
C18	H36	1.082102
C19	C24	1.398388
C19	C23	1.395540
C20	C22	1.384459
C20	H37	1.081109
C21	H38	1.080744
C21	C22	1.385877
C23	H39	1.081400
C23	C25	1.386569
C24	H40	1.081956
C24	C26	1.382132
C25	H41	1.081658
C25	C27	1.386735
C26	H42	1.081711
C26	C27	1.390078
C27	H43	1.081939

Solvation input


CPCM Dielectric	-0.04489743Eh
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	-2027.44021768	Eh
Nuclear Repulsion	2901.77006009	Eh
Electronic Energy	-4929.21027776	Eh
One Electron Energy	-8550.97550578	Eh
Two Electron Energy	3621.76522802	Eh
Potential Energy	-4048.94507157	Eh
Kinetic Energy	2021.50485389	Eh
Virial Ratio	2.00293611
Dispersion correction	-0.030612478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.32016	14.41736	-2.90279
y	-8.91805	10.75825	1.84020
z	6.62491	-8.19230	-1.56739
μ [Debye]			9.60156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.44021768	Eh
Final Single Point Energy	-2027.47083015
CPCM Dielectric	-0.04489743	Eh
Nuclear Repulsion	2901.77006009	Eh
Dispersion correction	-0.030612478	Eh

Report data

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