Pyriproxyfen_CONF488_water

Title:	Pyriproxyfen_CONF488_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349016
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_CONF488_water
O	1.802886	0.319258	-0.325074
O	3.787945	-0.658145	1.324035
O	-3.506552	1.161840	-1.505413
N	4.205663	-1.853358	-0.607753
C	3.940138	0.601056	0.660771
C	2.566606	1.211694	0.464252
C	4.803183	1.482281	1.537108
C	0.500508	0.591812	-0.560309
C	-0.223157	-0.396988	-1.225042
C	-0.133085	1.774977	-0.192244
C	-2.186889	0.974198	-1.151623
C	3.768818	-1.809525	0.631962
C	-1.562874	-0.209675	-1.513757
C	-1.475531	1.963168	-0.494440
C	-4.443358	1.333326	-0.522389
C	3.301231	-2.932948	1.321856
C	-5.632431	1.943987	-0.905068
C	-4.263897	0.900833	0.786003
C	3.293443	-4.140103	0.658962
C	4.187419	-3.029850	-1.235874
C	3.744144	-4.200099	-0.658135
C	-6.641176	2.125341	0.027749
C	-5.282535	1.095802	1.709696
C	-6.471408	1.708793	1.341875
H	4.421969	0.460056	-0.307180
H	2.085248	1.379445	1.434803
H	2.674861	2.182059	-0.031672
H	4.353655	1.639928	2.518098
H	5.789049	1.039882	1.676101
H	4.940587	2.456044	1.068309
H	0.268654	-1.317826	-1.511189
H	0.397578	2.565860	0.319873
H	-2.119129	-0.983907	-2.026138
H	-1.958091	2.890265	-0.212190
H	2.955036	-2.844967	2.342501
H	-5.763007	2.273618	-1.927903
H	-3.347924	0.414087	1.093862
H	2.933283	-5.029252	1.159295
H	4.549453	-3.027109	-2.257029
H	3.749632	-5.125957	-1.214734
H	-7.562558	2.604648	-0.275885
H	-5.138110	0.760211	2.728153
H	-7.257673	1.858159	2.069209

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	1.351225
O1	C6	1.415184
O2	C5	1.431317
O2	C12	1.343505
O3	C15	1.368703
O3	C11	1.379089
N4	C12	1.315161
N4	C20	1.333792
C5	H25	1.090400
C5	C6	1.515945
C5	C7	1.513067
C6	H27	1.095111
C6	H26	1.096273
C7	H30	1.089434
C7	H29	1.089480
C7	H28	1.090536
C8	C9	1.394018
C8	C10	1.391687
C9	C13	1.383215
C9	H31	1.082451
C10	H32	1.081371
C10	C14	1.388848
C11	C13	1.386395
C11	C14	1.384190
C12	C16	1.398810
C13	H33	1.082307
C14	H34	1.082607
C15	C17	1.390412
C15	C18	1.389657
C16	C19	1.377212
C16	H35	1.081345
C17	H36	1.082542
C17	C22	1.385858
C18	H37	1.081991
C18	C23	1.388829
C19	H38	1.081959
C19	C21	1.393368
C20	H39	1.083436
C20	C21	1.378317
C21	H40	1.080299
C22	C24	1.388978
C22	H41	1.082069
C23	H42	1.082005
C23	C24	1.387252
C24	H43	1.081452

Solvation input


CPCM Dielectric	-0.03010880Eh
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	-1054.06789255	Eh
Nuclear Repulsion	1870.14303931	Eh
Electronic Energy	-2924.21093186	Eh
One Electron Energy	-5147.82766112	Eh
Two Electron Energy	2223.61672926	Eh
Potential Energy	-2103.55230192	Eh
Kinetic Energy	1049.48440938	Eh
Virial Ratio	2.00436737
Dispersion correction	-0.017914620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.67645	-5.32408	0.35237
y	3.75412	-3.55747	0.19665
z	6.32090	-5.37288	0.94803
μ [Debye]			2.61890

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06789255	Eh
Final Single Point Energy	-1054.08580717
CPCM Dielectric	-0.0301088	Eh
Nuclear Repulsion	1870.14303931	Eh
Dispersion correction	-0.017914620	Eh

Report data

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