Pyriproxyfen_CONF407_water

Title:	Pyriproxyfen_CONF407_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349032
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_CONF407_water
O	1.408667	0.339369	-0.346035
O	3.360334	-1.384779	0.585067
O	-3.499081	2.830954	-0.131056
N	4.864835	-2.354659	-0.865816
C	3.698827	-0.081903	0.098347
C	2.510696	0.798425	0.415298
C	4.951921	0.448052	0.766807
C	0.224686	0.984369	-0.235305
C	-0.016905	2.047200	0.627521
C	-0.802414	0.527142	-1.062920
C	-2.288353	2.174372	-0.153904
C	3.968467	-2.471441	0.090373
C	-1.279024	2.631015	0.671292
C	-2.049197	1.120413	-1.029155
C	-4.654399	2.115118	0.031193
C	3.588146	-3.699358	0.644421
C	-4.707916	0.907884	0.716698
C	-5.810282	2.680027	-0.493948
C	4.187598	-4.838154	0.155604
C	5.435590	-3.470118	-1.326329
C	5.138765	-4.731241	-0.857865
C	-5.930356	0.266405	0.862469
C	-7.024255	2.030898	-0.332461
C	-7.091311	0.818350	0.340144
H	3.842398	-0.116043	-0.984352
H	2.289463	0.766187	1.488259
H	2.758339	1.832636	0.154758
H	5.183746	1.441714	0.383453
H	4.826628	0.522227	1.847827
H	5.809807	-0.190045	0.563386
H	0.753127	2.435051	1.279996
H	-0.614418	-0.293606	-1.743400
H	-1.463533	3.453951	1.349874
H	-2.829371	0.761868	-1.688876
H	2.845078	-3.741398	1.429158
H	-3.815080	0.465721	1.139082
H	-5.755989	3.622571	-1.022895
H	3.919458	-5.805728	0.558668
H	6.165781	-3.336823	-2.115493
H	5.631749	-5.601508	-1.266300
H	-5.969266	-0.675168	1.393353
H	-7.921246	2.475213	-0.743281
H	-8.038904	0.310702	0.457575

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	1.415920
O1	C8	1.352811
O2	C5	1.431419
O2	C12	1.339919
O3	C15	1.368761
O3	C11	1.377492
N4	C12	1.315831
N4	C20	1.334947
C5	C6	1.512313
C5	H25	1.092710
C5	C7	1.515894
C6	H26	1.096006
C6	H27	1.094898
C7	H30	1.088355
C7	H29	1.090782
C7	H28	1.089985
C8	C10	1.396044
C8	C9	1.390124
C9	H31	1.081250
C9	C13	1.391294
C10	C14	1.381151
C10	H32	1.082600
C11	C14	1.390715
C11	C13	1.381382
C12	C16	1.399783
C13	H33	1.082470
C14	H34	1.082801
C15	C18	1.389590
C15	C17	1.389315
C16	H35	1.081540
C16	C19	1.376641
C17	H36	1.082161
C17	C22	1.388202
C18	H37	1.082184
C18	C23	1.386065
C19	H38	1.081924
C19	C21	1.394012
C20	H39	1.083386
C20	C21	1.377677
C21	H40	1.080378
C22	H41	1.081624
C22	C24	1.387546
C23	H42	1.082027
C23	C24	1.388224
C24	H43	1.081401

Solvation input


CPCM Dielectric	-0.02925479Eh
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	-1054.06929302	Eh
Nuclear Repulsion	1819.74938593	Eh
Electronic Energy	-2873.81867895	Eh
One Electron Energy	-5046.85614198	Eh
Two Electron Energy	2173.03746303	Eh
Potential Energy	-2103.54710018	Eh
Kinetic Energy	1049.47780716	Eh
Virial Ratio	2.00437502
Dispersion correction	-0.016955195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.15601	-6.44912	0.70689
y	-1.38831	0.76926	-0.61905
z	2.81153	-2.25788	0.55365
μ [Debye]			2.77212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06929302	Eh
Final Single Point Energy	-1054.08624821
CPCM Dielectric	-0.02925479	Eh
Nuclear Repulsion	1819.74938593	Eh
Dispersion correction	-0.016955195	Eh

Report data

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