Pyriproxyfen_CONF156_water

Title:	Pyriproxyfen_CONF156_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349082
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_CONF156_water
O	2.250796	1.717444	-1.311741
O	3.118450	-0.229969	0.662258
O	-2.525828	0.041350	0.876204
N	3.193359	-2.233136	-0.474150
C	4.013251	0.401261	-0.260719
C	3.447761	1.779056	-0.548622
C	5.397757	0.481275	0.347861
C	1.092068	1.317835	-0.713317
C	0.284986	0.440841	-1.431035
C	0.671358	1.779689	0.529219
C	-1.341562	0.486325	0.325871
C	2.648891	-1.465170	0.444939
C	-0.933792	0.028969	-0.917098
C	-0.546306	1.361507	1.046409
C	-3.704027	0.506987	0.358610
C	1.575612	-1.867059	1.248622
C	-3.796642	1.665123	-0.404073
C	-4.843535	-0.231608	0.659440
C	1.075343	-3.137015	1.065760
C	2.690393	-3.458211	-0.642011
C	1.642291	-3.963371	0.096653
C	-5.041946	2.077467	-0.861456
C	-6.078070	0.195348	0.197090
C	-6.186076	1.350620	-0.567216
H	4.053236	-0.168275	-1.190671
H	3.316589	2.347829	0.376926
H	4.159619	2.327361	-1.166197
H	6.088029	0.957425	-0.348231
H	5.397299	1.058731	1.273431
H	5.782513	-0.514806	0.565226
H	0.615274	0.076649	-2.395501
H	1.277267	2.466564	1.105074
H	-1.554642	-0.657651	-1.478914
H	-0.873152	1.720654	2.014009
H	1.157805	-1.192981	1.984412
H	-2.918555	2.251619	-0.640556
H	-4.759145	-1.133037	1.253310
H	0.247109	-3.484398	1.669281
H	3.165664	-4.064488	-1.403979
H	1.279432	-4.966348	-0.076310
H	-5.110358	2.981199	-1.452875
H	-6.961018	-0.383831	0.433864
H	-7.151022	1.679435	-0.928624

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	1.420870
O1	C8	1.363983
O2	C12	1.339192
O2	C5	1.432134
O3	C11	1.379621
O3	C15	1.368530
N4	C12	1.315653
N4	C20	1.334901
C5	H25	1.091229
C5	C7	1.514473
C5	C6	1.516900
C6	H27	1.090311
C6	H26	1.094234
C7	H29	1.090933
C7	H28	1.089834
C7	H30	1.089707
C8	C10	1.390756
C8	C9	1.391265
C9	C13	1.385348
C9	H31	1.082553
C10	C14	1.387468
C10	H32	1.081911
C11	C14	1.384757
C11	C13	1.385793
C12	C16	1.399767
C13	H33	1.082838
C14	H34	1.082619
C15	C17	1.389799
C15	C18	1.390863
C16	C19	1.377133
C16	H35	1.081818
C17	H36	1.082099
C17	C22	1.389248
C18	H37	1.082764
C18	C23	1.385690
C19	C21	1.394081
C19	H38	1.082074
C20	H39	1.083536
C20	C21	1.378161
C21	H40	1.080530
C22	H41	1.082214
C22	C24	1.387053
C23	H42	1.082177
C23	C24	1.389418
C24	H43	1.081599

Solvation input


CPCM Dielectric	-0.02814955Eh
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	-1054.06487869	Eh
Nuclear Repulsion	1971.06048969	Eh
Electronic Energy	-3025.12536838	Eh
One Electron Energy	-5349.82161741	Eh
Two Electron Energy	2324.69624903	Eh
Potential Energy	-2103.54371783	Eh
Kinetic Energy	1049.47883914	Eh
Virial Ratio	2.00436983
Dispersion correction	-0.021621699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.70242	-6.35332	0.34910
y	1.70494	-1.59182	0.11312
z	-0.17328	0.39993	0.22665
μ [Debye]			1.09632

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06487869	Eh
Final Single Point Energy	-1054.08650039
CPCM Dielectric	-0.02814955	Eh
Nuclear Repulsion	1971.06048969	Eh
Dispersion correction	-0.021621699	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License