Pyriproxyfen_CONF448_water

Title:	Pyriproxyfen_CONF448_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349025
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_CONF448_water
O	2.020165	1.035966	0.099814
O	4.002766	-0.879624	0.552955
O	-3.260073	2.602325	0.182536
N	3.339618	-2.745744	-0.628413
C	3.986419	-0.084615	-0.638630
C	2.570540	0.322193	-0.993408
C	4.905248	1.093839	-0.385016
C	0.715958	1.387930	0.047212
C	-0.101677	1.198539	-1.064115
C	0.183242	1.977993	1.191916
C	-1.957492	2.157394	0.124238
C	3.634377	-2.169260	0.516835
C	-1.433963	1.587501	-1.023708
C	-1.148014	2.353394	1.233122
C	-4.281877	1.747136	-0.133491
C	3.603743	-2.837785	1.746016
C	-5.452733	2.329631	-0.603525
C	-4.200397	0.370216	0.039080
C	3.245088	-4.167370	1.745768
C	2.992522	-4.034672	-0.608982
C	2.927861	-4.791868	0.540417
C	-6.545423	1.529675	-0.901755
C	-5.300918	-0.417716	-0.271962
C	-6.475493	0.151831	-0.743236
H	4.370511	-0.662037	-1.482874
H	2.604190	0.943544	-1.895699
H	1.964124	-0.559279	-1.220278
H	5.928786	0.756455	-0.221268
H	4.909018	1.747411	-1.257393
H	4.598747	1.684971	0.478281
H	0.276123	0.757781	-1.976052
H	0.812881	2.133667	2.058564
H	-2.052440	1.439587	-1.899964
H	-1.553259	2.803679	2.130068
H	3.855288	-2.321586	2.662434
H	-5.506701	3.403244	-0.731818
H	-3.298367	-0.094845	0.414820
H	3.210002	-4.717156	2.677019
H	2.753203	-4.476215	-1.569203
H	2.639770	-5.832437	0.499181
H	-7.453612	1.990459	-1.267517
H	-5.234149	-1.489415	-0.136994
H	-7.327095	-0.470399	-0.983073

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	1.416869
O1	C8	1.351888
O2	C5	1.432544
O2	C12	1.341706
O3	C11	1.377708
O3	C15	1.369418
N4	C20	1.334986
N4	C12	1.315602
C5	C7	1.515691
C5	H25	1.092562
C5	C6	1.515280
C6	H26	1.096056
C6	H27	1.093711
C7	H28	1.090079
C7	H30	1.090258
C7	H29	1.090051
C8	C9	1.392639
C8	C10	1.393667
C9	H31	1.081032
C9	C13	1.388492
C10	H32	1.082478
C10	C14	1.383787
C11	C14	1.386829
C11	C13	1.384428
C12	C16	1.399554
C13	H33	1.082690
C14	H34	1.082355
C15	C17	1.389653
C15	C18	1.390082
C16	H35	1.081461
C16	C19	1.377109
C17	C22	1.386666
C17	H36	1.082597
C18	C23	1.388787
C18	H37	1.082183
C19	C21	1.394095
C19	H38	1.082000
C20	C21	1.377913
C20	H39	1.083632
C21	H40	1.080500
C22	H41	1.082086
C22	C24	1.388695
C23	H42	1.082226
C23	C24	1.387843
C24	H43	1.081627

Solvation input


CPCM Dielectric	-0.02836896Eh
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	-1054.06798843	Eh
Nuclear Repulsion	1861.27161893	Eh
Electronic Energy	-2915.33960736	Eh
One Electron Energy	-5129.91406447	Eh
Two Electron Energy	2214.57445711	Eh
Potential Energy	-2103.53373167	Eh
Kinetic Energy	1049.46574323	Eh
Virial Ratio	2.00438532
Dispersion correction	-0.017536715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.28113	-4.96639	0.31474
y	-2.70560	1.48963	-1.21597
z	-3.40545	2.85958	-0.54587
μ [Debye]			3.48106

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06798843	Eh
Final Single Point Energy	-1054.08552515
CPCM Dielectric	-0.02836896	Eh
Nuclear Repulsion	1861.27161893	Eh
Dispersion correction	-0.017536715	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License