Pyriproxyfen_CONF25_water

Title:	Pyriproxyfen_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349064
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_CONF25_water
O	2.403300	1.791817	-1.120340
O	3.353846	-0.359307	0.699136
O	-2.354877	0.265513	1.218406
N	2.548162	-1.792295	-0.920474
C	4.178660	0.348252	-0.237335
C	3.633155	1.755907	-0.410268
C	5.588423	0.378330	0.315449
C	1.242247	1.443168	-0.493890
C	0.922039	1.805677	0.808813
C	0.325460	0.712731	-1.244196
C	-1.197171	0.686422	0.604720
C	2.486290	-1.301243	0.297908
C	-0.298709	1.428963	1.352716
C	-0.890166	0.332919	-0.702066
C	-3.539477	0.353259	0.532311
C	1.549799	-1.720172	1.249561
C	-4.434469	-0.698444	0.671322
C	-3.866315	1.466010	-0.233746
C	0.628121	-2.669988	0.869524
C	1.645882	-2.709404	-1.272361
C	0.663973	-3.179809	-0.427452
C	-5.670406	-0.630947	0.043353
C	-5.101935	1.515588	-0.862957
C	-6.008452	0.471818	-0.729006
H	4.171383	-0.162168	-1.200675
H	3.566398	2.263048	0.556632
H	4.335507	2.323114	-1.021876
H	6.250945	0.895057	-0.378007
H	5.635875	0.894079	1.275452
H	5.972116	-0.632878	0.448141
H	1.604892	2.384844	1.415865
H	0.571295	0.426102	-2.258628
H	-0.542714	1.709909	2.369196
H	-1.579243	-0.253289	-1.297084
H	1.547325	-1.293617	2.243550
H	-4.165744	-1.560606	1.268478
H	-3.171607	2.289957	-0.337807
H	-0.119476	-3.008801	1.574685
H	1.722074	-3.084334	-2.286200
H	-0.046401	-3.920225	-0.766086
H	-6.366624	-1.451976	0.153695
H	-5.357097	2.382645	-1.457933
H	-6.970437	0.519152	-1.221356

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	1.420576
O1	C8	1.364566
O2	C5	1.434551
O2	C12	1.341969
O3	C15	1.371752
O3	C11	1.376248
N4	C12	1.315072
N4	C20	1.333800
C5	C7	1.514565
C5	C6	1.519531
C5	H25	1.090232
C6	H27	1.090452
C6	H26	1.093867
C7	H29	1.090805
C7	H28	1.089414
C7	H30	1.089665
C8	C9	1.389597
C8	C10	1.391760
C9	H31	1.081774
C9	C13	1.388513
C10	H32	1.082434
C10	C14	1.384164
C11	C13	1.384955
C11	C14	1.388130
C12	C16	1.399343
C13	H33	1.082451
C14	H34	1.082827
C15	C17	1.387953
C15	C18	1.389921
C16	C19	1.376978
C16	H35	1.081651
C17	H36	1.082650
C17	C22	1.387963
C18	H37	1.082745
C18	C23	1.387487
C19	C21	1.394041
C19	H38	1.082103
C20	H39	1.083627
C20	C21	1.378150
C21	H40	1.080518
C22	H41	1.082120
C22	C24	1.388130
C23	H42	1.082078
C23	C24	1.388946
C24	H43	1.081695

Solvation input


CPCM Dielectric	-0.02872494Eh
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	-1054.06420371	Eh
Nuclear Repulsion	2012.02272501	Eh
Electronic Energy	-3066.08692873	Eh
One Electron Energy	-5431.98605754	Eh
Two Electron Energy	2365.89912881	Eh
Potential Energy	-2103.53949140	Eh
Kinetic Energy	1049.47528768	Eh
Virial Ratio	2.00437258
Dispersion correction	-0.023319707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.71793	-6.60142	0.11651
y	0.67662	-0.68182	-0.00520
z	-0.88552	1.01942	0.13389
μ [Debye]			0.45134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06420371	Eh
Final Single Point Energy	-1054.08752342
CPCM Dielectric	-0.02872494	Eh
Nuclear Repulsion	2012.02272501	Eh
Dispersion correction	-0.023319707	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License