pyrazoxyfen_CONF192_gas

Title:	pyrazoxyfen_CONF192_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376782
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_CONF192_gas
Cl	1.504160	1.629010	-0.293059
Cl	6.568118	-0.071668	-0.582084
O	-2.242783	-1.162073	1.415046
O	0.675830	-1.188103	2.240333
O	-4.060644	1.139288	2.912108
N	-2.135058	-1.539790	-0.854844
N	-1.260312	-1.653457	-1.867898
C	-0.157757	-1.216435	0.047980
C	-1.528089	-1.285053	0.305461
C	-0.072011	-1.452063	-1.355709
C	0.878514	-1.076149	1.048628
C	2.282652	-0.814350	0.587753
C	1.122323	-1.532578	-2.241996
C	-3.545970	-1.634552	-1.127519
C	-2.091009	0.002989	2.226827
C	-3.308200	0.891599	2.004318
C	2.667345	0.378746	-0.006273
C	3.264928	-1.764175	0.842564
C	-3.558615	1.390249	0.623644
C	3.982462	0.621981	-0.367281
C	4.582610	-1.556155	0.476952
C	4.930277	-0.358621	-0.128704
C	-2.526785	1.602214	-0.288386
C	-4.870910	1.671634	0.245258
C	-2.803877	2.067441	-1.564518
C	-5.147915	2.120420	-1.033684
C	-4.114462	2.317972	-1.941309
H	0.816306	-1.899407	-3.219763
H	1.590221	-0.557716	-2.381286
H	1.883962	-2.204219	-1.847023
H	-3.873944	-0.772852	-1.708812
H	-3.741645	-2.544627	-1.690948
H	-4.099879	-1.664609	-0.194282
H	-2.061068	-0.320458	3.265056
H	-1.163948	0.537602	2.012169
H	2.987682	-2.687984	1.333290
H	4.263068	1.562932	-0.818655
H	5.332981	-2.309457	0.670259
H	-1.494417	1.424300	-0.015693
H	-5.672198	1.523550	0.957146
H	-1.993991	2.228765	-2.262823
H	-6.170322	2.321227	-1.324940
H	-4.331887	2.670900	-2.940910

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	1.731590
Cl2	C22	1.723490
O3	C9	1.325553
O3	C15	1.428073
O4	C11	1.213991
O5	C16	1.204826
N6	C9	1.334020
N6	C14	1.440140
N6	N7	1.343272
N7	C10	1.309563
C8	C10	1.425909
C8	C11	1.447354
C8	C9	1.396000
C10	C13	1.489436
C11	C12	1.500849
C12	C17	1.387204
C12	C18	1.389950
C13	H28	1.088227
C13	H30	1.089587
C13	H29	1.090269
C14	H32	1.088107
C14	H31	1.089952
C14	H33	1.085656
C15	H34	1.087857
C15	C16	1.523382
C15	H35	1.091481
C16	C19	1.489168
C17	C20	1.385288
C18	C21	1.383196
C18	H36	1.082174
C19	C23	1.393342
C19	C24	1.394443
C20	C22	1.384504
C20	H37	1.080679
C21	H38	1.080689
C21	C22	1.386283
C23	H39	1.082496
C23	C25	1.386264
C24	C26	1.383414
C24	H40	1.082024
C25	C27	1.386496
C25	H41	1.081467
C26	C27	1.389545
C26	H42	1.081882
C27	H43	1.082143

Total SCF energy

	Value	Units
Total Energy	-2027.42136570	Eh
Nuclear Repulsion	2779.91773926	Eh
Electronic Energy	-4807.33910497	Eh
One Electron Energy	-8305.86932661	Eh
Two Electron Energy	3498.53022164	Eh
Potential Energy	-4048.97491697	Eh
Kinetic Energy	2021.55355127	Eh
Virial Ratio	2.00290263
Dispersion correction	-0.028529365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.89005	27.77883	-0.11121
y	-4.43350	4.38956	-0.04394
z	-8.46275	7.05338	-1.40937
μ [Debye]			3.59521

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4213657	Eh
Final Single Point Energy	-2027.44989507
Nuclear Repulsion	2779.91773926	Eh
Dispersion correction	-0.028529365	Eh

Report data

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