Pyriproxyfen_CONF524_gas

Title:	Pyriproxyfen_CONF524_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349269
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_CONF524_gas
O	2.095132	0.688426	-0.383559
O	3.527630	-1.077944	1.165352
O	-3.283301	1.586893	-1.057753
N	3.990925	-1.723718	-0.991173
C	4.011346	0.240133	0.929362
C	2.812694	1.154267	0.731104
C	4.825178	0.658639	2.136646
C	0.779624	0.960744	-0.494228
C	0.142821	2.012736	0.156270
C	0.043017	0.124261	-1.329942
C	-1.946198	1.375690	-0.845923
C	3.318106	-1.896644	0.123259
C	-1.218520	2.216186	-0.021684
C	-1.313067	0.329585	-1.501631
C	-4.165317	1.318587	-0.057627
C	2.395119	-2.930102	0.309013
C	-3.848442	0.569125	1.069181
C	-5.451432	1.823216	-0.221760
C	2.173392	-3.789172	-0.745082
C	3.764849	-2.557234	-1.999137
C	2.865219	-3.603493	-1.938445
C	-4.826112	0.335192	2.026777
C	-6.414251	1.577862	0.741317
C	-6.108939	0.835245	1.874226
H	4.636169	0.254081	0.033528
H	2.190814	1.137819	1.635343
H	3.156515	2.185658	0.578836
H	5.210468	1.669831	2.003794
H	4.229265	0.639645	3.050141
H	5.677250	-0.005072	2.274236
H	0.693590	2.692513	0.792802
H	0.544357	-0.693966	-1.830854
H	-1.710692	3.038309	0.482034
H	-1.886467	-0.324657	-2.145286
H	1.871168	-3.031837	1.248995
H	-2.853996	0.165880	1.205465
H	-5.684704	2.403615	-1.104855
H	1.459157	-4.595927	-0.643408
H	4.337371	-2.375280	-2.901716
H	2.714211	-4.253112	-2.788524
H	-4.573587	-0.249715	2.901637
H	-7.411664	1.975242	0.605886
H	-6.862782	0.648731	2.626829

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	C8	1.347949
O1	C6	1.405125
O2	C5	1.423727
O2	C12	1.341688
O3	C15	1.360218
O3	C11	1.370154
N4	C20	1.327347
N4	C12	1.313220
C5	H25	1.092299
C5	C6	1.520432
C5	C7	1.514927
C6	H26	1.097567
C6	H27	1.097800
C7	H28	1.090233
C7	H29	1.090847
C7	H30	1.088793
C8	C10	1.393094
C8	C9	1.391170
C9	H31	1.081950
C9	C13	1.387915
C10	C14	1.382244
C10	H32	1.082474
C11	C13	1.383950
C11	C14	1.387495
C12	C16	1.398015
C13	H33	1.082521
C14	H34	1.082179
C15	C18	1.391288
C15	C17	1.389892
C16	C19	1.377781
C16	H35	1.080944
C17	H36	1.081713
C17	C22	1.388364
C18	H37	1.082190
C18	C23	1.383740
C19	H38	1.082277
C19	C21	1.391839
C20	H39	1.084222
C20	C21	1.381186
C21	H40	1.080483
C22	H41	1.082250
C22	C24	1.385269
C23	H42	1.082167
C23	C24	1.388589
C24	H43	1.081424

Total SCF energy

	Value	Units
Total Energy	-1054.05400198	Eh
Nuclear Repulsion	1908.34559394	Eh
Electronic Energy	-2962.39959591	Eh
One Electron Energy	-5222.82579759	Eh
Two Electron Energy	2260.42620168	Eh
Potential Energy	-2103.58620150	Eh
Kinetic Energy	1049.53219952	Eh
Virial Ratio	2.00430840
Dispersion correction	-0.019148372	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.37766	-5.09589	0.28177
y	0.91199	-0.97797	-0.06598
z	7.45796	-6.95711	0.50085
μ [Debye]			1.47028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.05400198	Eh
Final Single Point Energy	-1054.07315035
Nuclear Repulsion	1908.34559394	Eh
Dispersion correction	-0.019148372	Eh

Report data

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