pyrazoxyfen_CONF19_gas

Title:	pyrazoxyfen_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376784
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_CONF19_gas
Cl	0.433338	0.642394	-1.387005
Cl	5.704928	1.332074	-0.777304
O	-2.559902	-1.806956	1.407426
O	0.120117	-0.351360	2.383099
O	-3.100419	-0.398204	-0.822704
N	-1.690380	-3.294502	-0.080825
N	-0.562008	-3.641137	-0.725221
C	-0.179667	-1.846490	0.588024
C	-1.513892	-2.242838	0.714750
C	0.348538	-2.778395	-0.358278
C	0.507613	-0.809824	1.323407
C	1.795086	-0.286940	0.760598
C	1.727510	-2.904631	-0.907818
C	-2.934957	-3.962187	-0.364307
C	-2.752311	-0.415293	1.521988
C	-2.865753	0.257104	0.162254
C	1.860857	0.389911	-0.450908
C	2.959576	-0.410189	1.508996
C	-2.750265	1.736485	0.110267
C	3.057891	0.898323	-0.930245
C	4.169976	0.071931	1.044838
C	4.207435	0.721048	-0.179439
C	-3.362967	2.406539	-0.949230
C	-2.024512	2.466598	1.050051
C	-3.275877	3.782448	-1.049860
C	-1.927777	3.844886	0.938480
C	-2.557824	4.504161	-0.105000
H	2.485900	-2.915313	-0.125712
H	1.801442	-3.834009	-1.469155
H	1.969973	-2.085590	-1.584965
H	-3.671525	-3.246679	-0.725401
H	-2.736747	-4.698459	-1.136178
H	-3.325872	-4.465983	0.518257
H	-3.711890	-0.285405	2.030343
H	-1.989729	0.029090	2.158400
H	2.916721	-0.906103	2.469805
H	3.089065	1.427818	-1.871835
H	5.071564	-0.047542	1.628481
H	-3.911650	1.839263	-1.689003
H	-1.495083	1.972497	1.853311
H	-3.762221	4.295228	-1.868801
H	-1.351590	4.402338	1.664421
H	-2.483898	5.580521	-0.187674

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	1.725641
Cl2	C22	1.724320
O3	C9	1.328130
O3	C15	1.409564
O4	C11	1.217904
O5	C16	1.206084
N6	C14	1.440534
N6	C9	1.330445
N6	N7	1.344851
N7	C10	1.306930
C8	C11	1.444928
C8	C10	1.429313
C8	C9	1.397608
C10	C13	1.489796
C11	C12	1.499249
C12	C17	1.389316
C12	C18	1.389722
C13	H28	1.089477
C13	H30	1.090020
C13	H29	1.088259
C14	H33	1.088827
C14	H32	1.084974
C14	H31	1.088519
C15	H35	1.088130
C15	H34	1.093658
C15	C16	1.521139
C16	C19	1.484792
C17	C20	1.386051
C18	H36	1.082091
C18	C21	1.383095
C19	C24	1.393907
C19	C23	1.395317
C20	C22	1.384409
C20	H37	1.080707
C21	C22	1.386222
C21	H38	1.080636
C23	C25	1.382330
C23	H39	1.081720
C24	H40	1.081507
C24	C26	1.386176
C25	C27	1.388967
C25	H41	1.081729
C26	C27	1.385804
C26	H42	1.081543
C27	H43	1.082059

Total SCF energy

	Value	Units
Total Energy	-2027.42601889	Eh
Nuclear Repulsion	2809.92462837	Eh
Electronic Energy	-4837.35064726	Eh
One Electron Energy	-8367.08206649	Eh
Two Electron Energy	3529.73141923	Eh
Potential Energy	-4048.99264373	Eh
Kinetic Energy	2021.56662484	Eh
Virial Ratio	2.00289844
Dispersion correction	-0.026882830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.36749	18.94146	-0.42603
y	-5.30231	6.02362	0.72130
z	4.06583	-3.74764	0.31819
μ [Debye]			2.27775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.42601889	Eh
Final Single Point Energy	-2027.45290172
Nuclear Repulsion	2809.92462837	Eh
Dispersion correction	-0.026882830	Eh

Report data

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