Pyriproxyfen_CONF68_gas

Title:	Pyriproxyfen_CONF68_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349254
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H19NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Pyriproxyfen_CONF68_gas
O	2.298757	1.451775	0.173064
O	4.096975	-0.682796	-0.192091
O	-2.935522	-0.229018	0.332165
N	2.132746	-1.789875	0.241123
C	3.512549	-0.063488	-1.331908
C	3.123058	1.365670	-0.961650
C	4.546440	-0.063696	-2.440228
C	1.003855	1.066323	0.116297
C	0.367052	0.905510	1.343141
C	0.291136	0.827626	-1.052983
C	-1.655093	0.247087	0.233974
C	3.314819	-1.384804	0.641839
C	-0.954554	0.506855	1.402496
C	-1.030523	0.410515	-0.991273
C	-3.948113	0.413231	-0.310253
C	3.830967	-1.665999	1.910571
C	-3.912390	1.765513	-0.630545
C	-5.072574	-0.346621	-0.611802
C	3.040220	-2.392415	2.773634
C	1.376108	-2.479349	1.086626
C	1.776321	-2.810366	2.365052
C	-5.004026	2.343954	-1.261557
C	-6.156749	0.247608	-1.235156
C	-6.128699	1.594232	-1.569187
H	2.634249	-0.630160	-1.647554
H	4.023008	1.926642	-0.701424
H	2.679167	1.863895	-1.832849
H	4.822016	-1.082370	-2.708843
H	4.148555	0.417966	-3.334041
H	5.452692	0.467044	-2.145149
H	0.926041	1.081875	2.252570
H	0.748125	0.936569	-2.027017
H	-1.442305	0.377114	2.359650
H	-1.568932	0.207379	-1.908322
H	4.812460	-1.312149	2.193385
H	-3.045585	2.366728	-0.390005
H	-5.087929	-1.397434	-0.353782
H	3.400549	-2.626097	3.767064
H	0.400744	-2.772886	0.716204
H	1.125851	-3.371541	3.020229
H	-4.970793	3.396839	-1.509439
H	-7.027993	-0.350936	-1.467081
H	-6.974953	2.053731	-2.061363

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C6	1.405156
O1	C8	1.352245
O2	C5	1.422772
O2	C12	1.341649
O3	C15	1.360340
O3	C11	1.369604
N4	C12	1.312232
N4	C20	1.327686
C5	C6	1.526855
C5	H25	1.091861
C5	C7	1.515686
C6	H26	1.091933
C6	H27	1.097386
C7	H29	1.090510
C7	H30	1.090894
C7	H28	1.088941
C8	C10	1.390022
C8	C9	1.391591
C9	H31	1.081959
C9	C13	1.381699
C10	H32	1.081411
C10	C14	1.387290
C11	C14	1.384928
C11	C13	1.386967
C12	C16	1.398270
C13	H33	1.082071
C14	H34	1.082648
C15	C17	1.390155
C15	C18	1.390223
C16	H35	1.080982
C16	C19	1.377621
C17	H36	1.081975
C17	C22	1.387242
C18	H37	1.082136
C18	C23	1.384599
C19	H38	1.082288
C19	C21	1.392502
C20	C21	1.379897
C20	H39	1.083841
C21	H40	1.080410
C22	H41	1.082181
C22	C24	1.386221
C23	H42	1.082178
C23	C24	1.387717
C24	H43	1.081445

Total SCF energy

	Value	Units
Total Energy	-1054.05254753	Eh
Nuclear Repulsion	1966.76214718	Eh
Electronic Energy	-3020.81469470	Eh
One Electron Energy	-5339.92710143	Eh
Two Electron Energy	2319.11240673	Eh
Potential Energy	-2103.59654637	Eh
Kinetic Energy	1049.54399885	Eh
Virial Ratio	2.00429572
Dispersion correction	-0.021601208	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.91206	-4.47175	0.44031
y	1.95570	-1.84565	0.11005
z	-6.97206	6.68777	-0.28429
μ [Debye]			1.36125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05254753	Eh
Final Single Point Energy	-1054.07414873
Nuclear Repulsion	1966.76214718	Eh
Dispersion correction	-0.021601208	Eh

Report data

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