Pyriproxyfen_CONF57_water

Title:	Pyriproxyfen_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349003
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_CONF57_water
O	2.264134	1.187645	1.055134
O	4.114097	-0.705156	0.137212
O	-2.637027	0.329914	-1.310495
N	2.231501	-1.738155	-0.697763
C	3.902330	0.487143	-0.628530
C	3.408666	1.575552	0.314287
C	5.217709	0.883317	-1.260607
C	1.071284	1.033220	0.425228
C	0.110954	0.292402	1.113238
C	0.765746	1.556532	-0.824675
C	-1.430925	0.590149	-0.696962
C	3.110289	-1.593938	0.270954
C	-1.133076	0.067302	0.555973
C	-0.490484	1.337989	-1.379099
C	-3.794990	0.645470	-0.649739
C	3.095805	-2.356938	1.441207
C	-3.881444	1.700264	0.251343
C	-4.914334	-0.120910	-0.949454
C	2.092384	-3.291704	1.588038
C	1.257378	-2.631866	-0.532012
C	1.136469	-3.432329	0.585214
C	-5.099074	1.974210	0.859158
C	-6.125705	0.171369	-0.340559
C	-6.224363	1.214293	0.571117
H	3.170887	0.294782	-1.414475
H	4.173093	1.786281	1.063905
H	3.240288	2.502017	-0.242974
H	5.087979	1.793679	-1.845773
H	5.987440	1.070964	-0.510658
H	5.573301	0.105439	-1.935511
H	0.351859	-0.128185	2.081620
H	1.482714	2.137255	-1.388791
H	-1.862268	-0.525144	1.094406
H	-0.723609	1.746873	-2.354019
H	3.847668	-2.208246	2.204486
H	-3.016556	2.309163	0.480914
H	-4.834758	-0.939081	-1.654245
H	2.044052	-3.896995	2.483687
H	0.539112	-2.707063	-1.340211
H	0.327152	-4.143474	0.668726
H	-5.163417	2.794915	1.561708
H	-6.994639	-0.429449	-0.575084
H	-7.168902	1.433840	1.050249

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	1.417491
O1	C8	1.357763
O2	C12	1.347387
O2	C5	1.432754
O3	C11	1.377979
O3	C15	1.370056
N4	C12	1.315857
N4	C20	1.332332
C5	H25	1.090743
C5	C7	1.512183
C5	C6	1.522249
C6	H27	1.094179
C6	H26	1.091184
C7	H28	1.089958
C7	H29	1.090927
C7	H30	1.089511
C8	C10	1.389052
C8	C9	1.394418
C9	C13	1.381602
C9	H31	1.082909
C10	H32	1.081438
C10	C14	1.390418
C11	C14	1.381667
C11	C13	1.389939
C12	C16	1.397094
C13	H33	1.082877
C14	H34	1.082591
C15	C17	1.389969
C15	C18	1.389280
C16	H35	1.081666
C16	C19	1.379203
C17	H36	1.082355
C17	C22	1.388203
C18	H37	1.082805
C18	C23	1.386939
C19	C21	1.392553
C19	H38	1.082081
C20	C21	1.379693
C20	H39	1.083857
C21	H40	1.080600
C22	H41	1.082254
C22	C24	1.388062
C23	H42	1.082142
C23	C24	1.388732
C24	H43	1.081629

Solvation input


CPCM Dielectric	-0.03029132Eh
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	-1054.06529257	Eh
Nuclear Repulsion	1975.06023746	Eh
Electronic Energy	-3029.12553003	Eh
One Electron Energy	-5357.94322624	Eh
Two Electron Energy	2328.81769621	Eh
Potential Energy	-2103.54520573	Eh
Kinetic Energy	1049.47991316	Eh
Virial Ratio	2.00436919
Dispersion correction	-0.021985044	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.64135	-5.40586	0.23549
y	3.21003	-2.86939	0.34064
z	-0.33851	0.76851	0.42999
μ [Debye]			1.51741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06529257	Eh
Final Single Point Energy	-1054.08727762
CPCM Dielectric	-0.03029132	Eh
Nuclear Repulsion	1975.06023746	Eh
Dispersion correction	-0.021985044	Eh

Report data

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