Pyriproxyfen_CONF103_water

Title:	Pyriproxyfen_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349098
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_CONF103_water
O	2.663984	2.012046	-0.099090
O	2.536251	-0.721681	0.980949
O	-2.699814	1.198330	-1.094293
N	3.128032	-2.115398	-0.755664
C	3.750089	0.027460	0.837951
C	3.657380	1.020202	-0.309514
C	3.998401	0.691599	2.176302
C	1.358523	1.735736	-0.363439
C	0.415629	2.404860	0.414920
C	0.923839	0.894581	-1.381477
C	-1.362630	1.367928	-0.812191
C	2.229732	-1.692805	0.107158
C	-0.938182	2.232896	0.187890
C	-0.435382	0.701846	-1.591877
C	-3.551629	0.813126	-0.095271
C	0.931739	-2.209340	0.184378
C	-3.148089	0.036454	0.984112
C	-4.878874	1.202513	-0.225701
C	0.583168	-3.205867	-0.699919
C	2.771645	-3.079579	-1.607337
C	1.521256	-3.658481	-1.626353
C	-4.084981	-0.335349	1.938504
C	-5.803962	0.815713	0.731582
C	-5.412660	0.051360	1.822304
H	4.582323	-0.643343	0.609450
H	4.606036	1.555870	-0.365912
H	3.529619	0.509611	-1.265689
H	4.112151	-0.054631	2.962433
H	4.922480	1.269023	2.133442
H	3.191730	1.367828	2.461996
H	0.746551	3.071159	1.201424
H	1.619852	0.370874	-2.022229
H	-1.654082	2.769331	0.798048
H	-0.763858	0.032380	-2.376486
H	0.225712	-1.823716	0.907560
H	-2.119715	-0.285259	1.088654
H	-5.184023	1.803772	-1.072199
H	-0.413417	-3.626490	-0.676235
H	3.533816	-3.399383	-2.307982
H	1.284627	-4.434178	-2.340315
H	-3.767237	-0.937842	2.778835
H	-6.835680	1.123754	0.625664
H	-6.135309	-0.240808	2.571686

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	1.419461
O1	C8	1.360315
O2	C5	1.433549
O2	C12	1.341844
O3	C15	1.368216
O3	C11	1.377101
N4	C12	1.315291
N4	C20	1.334917
C5	C6	1.520134
C5	C7	1.514570
C5	H25	1.093070
C6	H26	1.090903
C6	H27	1.091465
C7	H29	1.090494
C7	H30	1.090699
C7	H28	1.089862
C8	C10	1.390285
C8	C9	1.393779
C9	H31	1.082614
C9	C13	1.383444
C10	H32	1.081326
C10	C14	1.388847
C11	C14	1.382521
C11	C13	1.388700
C12	C16	1.399127
C13	H33	1.082852
C14	H34	1.082447
C15	C18	1.389321
C15	C17	1.389652
C16	H35	1.081745
C16	C19	1.377152
C17	H36	1.082581
C17	C22	1.388117
C18	H37	1.082214
C18	C23	1.386287
C19	H38	1.081973
C19	C21	1.393969
C20	H39	1.083551
C20	C21	1.378028
C21	H40	1.080482
C22	H41	1.081719
C22	C24	1.387724
C23	H42	1.081920
C23	C24	1.388174
C24	H43	1.081276

Solvation input


CPCM Dielectric	-0.02767713Eh
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	-1054.06474319	Eh
Nuclear Repulsion	1987.23388288	Eh
Electronic Energy	-3041.29862607	Eh
One Electron Energy	-5381.72565311	Eh
Two Electron Energy	2340.42702704	Eh
Potential Energy	-2103.54678997	Eh
Kinetic Energy	1049.48204678	Eh
Virial Ratio	2.00436663
Dispersion correction	-0.022127758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.22125	-4.91026	0.31100
y	-1.80444	0.88824	-0.91619
z	5.36025	-5.22689	0.13337
μ [Debye]			2.48254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06474319	Eh
Final Single Point Energy	-1054.08687095
CPCM Dielectric	-0.02767713	Eh
Nuclear Repulsion	1987.23388288	Eh
Dispersion correction	-0.022127758	Eh

Report data

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