pyrazoxyfen_CONF188_gas

Title:	pyrazoxyfen_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376786
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_CONF188_gas
Cl	1.694923	1.527892	-0.590167
Cl	6.666540	-0.459224	-0.645631
O	-2.197380	-0.782182	1.395787
O	0.723607	-0.854632	2.300690
O	-3.737283	1.647766	3.018571
N	-2.061308	-1.542020	-0.765652
N	-1.175376	-1.878912	-1.718998
C	-0.084430	-1.164102	0.119566
C	-1.459966	-1.126583	0.351689
C	0.011886	-1.642618	-1.221119
C	0.945454	-0.922172	1.109230
C	2.363328	-0.792889	0.636113
C	1.216673	-1.915893	-2.053391
C	-3.471370	-1.713633	-1.006214
C	-1.919473	0.429598	2.094195
C	-3.175568	1.286007	2.016459
C	2.801646	0.280908	-0.125400
C	3.298487	-1.741933	1.030978
C	-3.696894	1.615197	0.660846
C	4.123815	0.399987	-0.521397
C	4.621635	-1.656825	0.636895
C	5.022553	-0.583305	-0.143151
C	-2.870678	1.678944	-0.459986
C	-5.057835	1.882136	0.519603
C	-3.400704	1.986962	-1.703054
C	-5.588157	2.172091	-0.725076
C	-4.760318	2.223890	-1.838767
H	0.911640	-2.421249	-2.967674
H	1.730496	-0.996348	-2.334042
H	1.939144	-2.547538	-1.538018
H	-3.670096	-1.482907	-2.048339
H	-3.778586	-2.739119	-0.801865
H	-4.043304	-1.037042	-0.378311
H	-1.691487	0.198220	3.132560
H	-1.065082	0.960540	1.666705
H	2.978903	-2.569200	1.650978
H	4.446978	1.247726	-1.108532
H	5.335778	-2.409958	0.937965
H	-1.803722	1.509115	-0.380990
H	-5.698321	1.847086	1.390850
H	-2.749728	2.038251	-2.565240
H	-6.648161	2.362312	-0.827833
H	-5.175216	2.454366	-2.811180

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	1.730842
Cl2	C22	1.723536
O3	C9	1.323832
O3	C15	1.425979
O4	C11	1.213818
O5	C16	1.204418
N6	C9	1.335160
N6	C14	1.440693
N6	N7	1.344336
N7	C10	1.308934
C8	C9	1.395488
C8	C10	1.426776
C8	C11	1.448664
C10	C13	1.489586
C11	C12	1.500307
C12	C17	1.387467
C12	C18	1.389649
C13	H29	1.090111
C13	H28	1.088275
C13	H30	1.089288
C14	H33	1.085885
C14	H31	1.085703
C14	H32	1.089845
C15	H34	1.087987
C15	C16	1.522253
C15	H35	1.092992
C16	C19	1.489239
C17	C20	1.385325
C18	C21	1.383208
C18	H36	1.082083
C19	C23	1.393901
C19	C24	1.394047
C20	H37	1.080659
C20	C22	1.384797
C21	H38	1.080672
C21	C22	1.386237
C23	C25	1.386009
C23	H39	1.083272
C24	C26	1.383669
C24	H40	1.081907
C25	C27	1.386760
C25	H41	1.081557
C26	C27	1.388635
C26	H42	1.081828
C27	H43	1.082057

Total SCF energy

	Value	Units
Total Energy	-2027.42188278	Eh
Nuclear Repulsion	2746.71250307	Eh
Electronic Energy	-4774.13438585	Eh
One Electron Energy	-8239.51182549	Eh
Two Electron Energy	3465.37743965	Eh
Potential Energy	-4048.97546547	Eh
Kinetic Energy	2021.55358269	Eh
Virial Ratio	2.00290287
Dispersion correction	-0.027267692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.60146	29.27034	-0.33113
y	-4.66016	4.44669	-0.21347
z	-7.06074	5.63581	-1.42493
μ [Debye]			3.75776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42188278	Eh
Final Single Point Energy	-2027.44915047
Nuclear Repulsion	2746.71250307	Eh
Dispersion correction	-0.027267692	Eh

Report data

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