Pyriproxyfen_CONF30_water

Title:	Pyriproxyfen_CONF30_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349054
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_CONF30_water
O	2.408620	1.511821	-1.304554
O	3.405419	-0.379017	0.769301
O	-2.395751	0.358524	1.150628
N	2.550922	-1.955514	-0.683673
C	4.212890	0.230352	-0.247054
C	3.635848	1.592664	-0.594125
C	5.618554	0.365432	0.300110
C	1.244680	1.255448	-0.642497
C	0.926048	1.771603	0.607673
C	0.319924	0.454729	-1.307780
C	-1.214080	0.678613	0.518214
C	2.515559	-1.340712	0.477958
C	-0.306109	1.484848	1.182514
C	-0.904919	0.165324	-0.734163
C	-3.568321	0.509772	0.454570
C	1.587105	-1.641685	1.480747
C	-3.786016	1.584583	-0.399455
C	-4.560995	-0.437133	0.666918
C	0.644204	-2.609399	1.215241
C	1.626888	-2.886956	-0.925547
C	0.650986	-3.250271	-0.022786
C	-5.008311	1.700098	-1.045811
C	-5.781463	-0.303593	0.019776
C	-6.010044	0.760075	-0.842442
H	4.226783	-0.395951	-1.139484
H	3.553949	2.214225	0.302237
H	4.328373	2.094987	-1.270645
H	6.025721	-0.610805	0.561755
H	6.271937	0.804355	-0.453442
H	5.650591	1.001369	1.186195
H	1.615823	2.405152	1.148765
H	0.567512	0.045281	-2.278628
H	-0.550534	1.889038	2.156575
H	-1.603573	-0.473381	-1.259992
H	1.608458	-1.114554	2.424875
H	-3.016842	2.329139	-0.561098
H	-4.378992	-1.270744	1.333371
H	-0.097097	-2.860634	1.962425
H	1.679617	-3.365510	-1.896318
H	-0.076802	-4.008813	-0.272705
H	-5.176334	2.537071	-1.710881
H	-6.552888	-1.044086	0.185992
H	-6.960186	0.857262	-1.350253

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	1.420329
O1	C8	1.363379
O2	C5	1.433987
O2	C12	1.342233
O3	C11	1.377952
O3	C15	1.371967
N4	C12	1.314769
N4	C20	1.334139
C5	C7	1.514439
C5	C6	1.519648
C5	H25	1.090358
C6	H27	1.090687
C6	H26	1.093851
C7	H30	1.091141
C7	H29	1.089680
C7	H28	1.089625
C8	C9	1.389557
C8	C10	1.392453
C9	H31	1.081644
C9	C13	1.389562
C10	C14	1.383124
C10	H32	1.082355
C11	C13	1.384096
C11	C14	1.388342
C12	C16	1.399356
C13	H33	1.082547
C14	H34	1.082847
C15	C17	1.389953
C15	C18	1.388208
C16	C19	1.376963
C16	H35	1.081527
C17	H36	1.082645
C17	C22	1.387489
C18	H37	1.082678
C18	C23	1.387864
C19	C21	1.394085
C19	H38	1.082095
C20	H39	1.083601
C20	C21	1.378173
C21	H40	1.080519
C22	H41	1.082162
C22	C24	1.388694
C23	H42	1.082153
C23	C24	1.388185
C24	H43	1.081706

Solvation input


CPCM Dielectric	-0.02889823Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1054.06408687	Eh
Nuclear Repulsion	2009.68496568	Eh
Electronic Energy	-3063.74905255	Eh
One Electron Energy	-5427.31562385	Eh
Two Electron Energy	2363.56657130	Eh
Potential Energy	-2103.53821653	Eh
Kinetic Energy	1049.47412966	Eh
Virial Ratio	2.00437358
Dispersion correction	-0.023281153	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.76180	-6.59014	0.17167
y	1.06329	-0.95059	0.11270
z	-0.93937	1.07084	0.13146
μ [Debye]			0.61977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06408687	Eh
Final Single Point Energy	-1054.08736802
CPCM Dielectric	-0.02889823	Eh
Nuclear Repulsion	2009.68496568	Eh
Dispersion correction	-0.023281153	Eh

Report data

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