pyrazoxyfen_CONF17_gas

Title:	pyrazoxyfen_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376796
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_CONF17_gas
Cl	0.504045	0.671958	-1.373204
Cl	5.766949	1.272119	-0.603364
O	-2.589566	-1.796005	1.338862
O	0.054331	-0.331707	2.366885
O	-3.098236	-0.391696	-0.906763
N	-1.689626	-3.277311	-0.139214
N	-0.546523	-3.624931	-0.756205
C	-0.193012	-1.834306	0.570186
C	-1.530812	-2.228640	0.663483
C	0.356736	-2.765003	-0.364786
C	0.475181	-0.798465	1.323781
C	1.787621	-0.291867	0.805630
C	1.748240	-2.893596	-0.881561
C	-2.924156	-3.955524	-0.440352
C	-2.793288	-0.405176	1.444526
C	-2.888037	0.264850	0.082737
C	1.899743	0.392285	-0.397897
C	2.927189	-0.440362	1.587320
C	-2.791818	1.746203	0.036565
C	3.118574	0.884435	-0.837672
C	4.158564	0.024141	1.162226
C	4.242490	0.681929	-0.055199
C	-2.093889	2.483176	0.992253
C	-3.398648	2.412282	-1.029222
C	-2.020652	3.863849	0.891351
C	-3.334164	3.790377	-1.120006
C	-2.645574	4.518786	-0.158309
H	2.489781	-2.884050	-0.083543
H	1.839850	-3.833443	-1.422476
H	2.000367	-2.086527	-1.569888
H	-3.654990	-3.251615	-0.834651
H	-2.703462	-4.707160	-1.191004
H	-3.334678	-4.442230	0.442907
H	-3.762039	-0.279659	1.936254
H	-2.044458	0.045996	2.092391
H	2.847088	-0.942113	2.542777
H	3.186217	1.421052	-1.773316
H	5.040773	-0.115297	1.770631
H	-1.568319	1.993602	1.801216
H	-3.925591	1.840800	-1.781687
H	-1.466839	4.426038	1.631109
H	-3.815994	4.299911	-1.944037
H	-2.590913	5.597003	-0.232457

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	1.725518
Cl2	C22	1.724176
O3	C9	1.328258
O3	C15	1.409636
O4	C11	1.217803
O5	C16	1.205963
N6	C9	1.330134
N6	C14	1.440389
N6	N7	1.344694
N7	C10	1.307120
C8	C9	1.397824
C8	C11	1.444768
C8	C10	1.429193
C10	C13	1.489925
C11	C12	1.499207
C12	C17	1.388925
C12	C18	1.389858
C13	H28	1.089407
C13	H30	1.090285
C13	H29	1.088253
C14	H33	1.088833
C14	H32	1.084961
C14	H31	1.088613
C15	C16	1.520652
C15	H34	1.093631
C15	H35	1.088132
C16	C19	1.485192
C17	C20	1.386060
C18	H36	1.082159
C18	C21	1.383023
C19	C23	1.394121
C19	C24	1.395638
C20	C22	1.384363
C20	H37	1.080723
C21	C22	1.386309
C21	H38	1.080691
C23	C25	1.386291
C23	H39	1.081817
C24	C26	1.382587
C24	H40	1.081880
C25	C27	1.386094
C25	H41	1.081669
C26	C27	1.389099
C26	H42	1.082041
C27	H43	1.082145

Total SCF energy

	Value	Units
Total Energy	-2027.42616440	Eh
Nuclear Repulsion	2804.33792480	Eh
Electronic Energy	-4831.76408920	Eh
One Electron Energy	-8355.90754434	Eh
Two Electron Energy	3524.14345514	Eh
Potential Energy	-4048.98763633	Eh
Kinetic Energy	2021.56147193	Eh
Virial Ratio	2.00290107
Dispersion correction	-0.026731694	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.83383	19.38594	-0.44789
y	-5.25143	5.95406	0.70262
z	3.53039	-3.21187	0.31852
μ [Debye]			2.26739

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2027.4261644	Eh
Final Single Point Energy	-2027.45289609
Nuclear Repulsion	2804.3379248	Eh
Dispersion correction	-0.026731694	Eh

Report data

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