Pyriproxyfen_CONF512_water

Title:	Pyriproxyfen_CONF512_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349010
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_CONF512_water
O	1.390709	0.530832	0.143097
O	3.202098	-1.570120	0.140072
O	-3.610271	2.818375	0.382114
N	5.156055	-2.506411	-0.641629
C	3.332381	-0.487322	-0.787854
C	1.931139	0.011563	-1.057693
C	4.259895	0.585714	-0.248323
C	0.147377	1.060103	0.124655
C	-0.324802	1.565727	1.335190
C	-0.662365	1.125027	-1.006381
C	-2.386609	2.192615	0.284461
C	4.145263	-2.520770	0.200383
C	-1.588578	2.122209	1.417063
C	-1.925192	1.697282	-0.922966
C	-4.746761	2.136443	0.040054
C	3.973932	-3.503778	1.182216
C	-4.842384	0.750114	0.073631
C	-5.846493	2.910574	-0.312617
C	4.918387	-4.502404	1.263100
C	6.062260	-3.481920	-0.547096
C	5.996063	-4.499998	0.378842
C	-6.048908	0.146432	-0.256526
C	-7.045263	2.292443	-0.632729
C	-7.153375	0.907793	-0.611459
H	3.715514	-0.857295	-1.741834
H	1.984592	0.784769	-1.831469
H	1.309491	-0.804239	-1.442493
H	5.276559	0.210402	-0.143889
H	4.291380	1.427923	-0.940343
H	3.935407	0.957762	0.723098
H	0.303673	1.519580	2.215638
H	-0.332820	0.744054	-1.963079
H	-1.947110	2.513233	2.360734
H	-2.542456	1.750497	-1.811113
H	3.123361	-3.471575	1.849630
H	-3.995541	0.137832	0.354923
H	-5.760896	3.989745	-0.332375
H	4.819538	-5.280617	2.008349
H	6.883606	-3.434541	-1.252309
H	6.758663	-5.264810	0.412058
H	-6.119787	-0.933160	-0.232438
H	-7.897781	2.900298	-0.906298
H	-8.088032	0.428154	-0.868959

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	1.415486
O1	C8	1.351422
O2	C5	1.431947
O2	C12	1.340497
O3	C15	1.368812
O3	C11	1.377846
N4	C12	1.315633
N4	C20	1.334827
C5	C7	1.517492
C5	H25	1.092588
C5	C6	1.511681
C6	H26	1.095187
C6	H27	1.095468
C7	H28	1.088748
C7	H30	1.089666
C7	H29	1.090504
C8	C9	1.394275
C8	C10	1.392530
C9	H31	1.082728
C9	C13	1.383295
C10	C14	1.388944
C10	H32	1.081208
C11	C14	1.384247
C11	C13	1.387299
C12	C16	1.399877
C13	H33	1.082571
C14	H34	1.082890
C15	C18	1.390347
C15	C17	1.390029
C16	H35	1.081642
C16	C19	1.376877
C17	H36	1.082200
C17	C22	1.388933
C18	H37	1.082741
C18	C23	1.386220
C19	H38	1.082027
C19	C21	1.394024
C20	C21	1.377761
C20	H39	1.083596
C21	H40	1.080555
C22	H41	1.082184
C22	C24	1.387622
C23	H42	1.082181
C23	C24	1.389027
C24	H43	1.081639

Solvation input


CPCM Dielectric	-0.02902919Eh
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	-1054.06841169	Eh
Nuclear Repulsion	1816.29406787	Eh
Electronic Energy	-2870.36247956	Eh
One Electron Energy	-5039.86524805	Eh
Two Electron Energy	2169.50276849	Eh
Potential Energy	-2103.53711761	Eh
Kinetic Energy	1049.46870591	Eh
Virial Ratio	2.00438289
Dispersion correction	-0.017169281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.40852	-4.88857	0.51995
y	-2.32305	1.24581	-1.07724
z	-3.15427	2.50623	-0.64804
μ [Debye]			3.45791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06841169	Eh
Final Single Point Energy	-1054.08558097
CPCM Dielectric	-0.02902919	Eh
Nuclear Repulsion	1816.29406787	Eh
Dispersion correction	-0.017169281	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License