Pyriproxyfen_CONF120_water

Title:	Pyriproxyfen_CONF120_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349086
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_CONF120_water
O	2.390962	1.991517	-0.142904
O	2.724554	-0.848609	0.896747
O	-2.905755	0.723872	-1.016110
N	3.706979	-2.073956	-0.789237
C	3.740832	0.154960	0.783469
C	3.478225	1.110982	-0.371272
C	3.801953	0.852594	2.126468
C	1.110048	1.600707	-0.367489
C	0.124565	2.403540	0.205722
C	0.725621	0.517001	-1.149197
C	-1.592606	1.026011	-0.742690
C	2.715967	-1.895909	0.058180
C	-1.217796	2.130709	0.012069
C	-0.621568	0.225785	-1.318906
C	-3.864630	0.846030	-0.045834
C	1.616681	-2.757379	0.150583
C	-3.622151	0.575664	1.295937
C	-5.134986	1.209818	-0.473696
C	1.580810	-3.845020	-0.693450
C	3.653334	-3.132510	-1.600825
C	2.622303	-4.046313	-1.597982
C	-4.662511	0.690103	2.207898
C	-6.167025	1.307341	0.447760
C	-5.935709	1.056304	1.793242
H	4.705307	-0.316443	0.579549
H	4.354847	1.753378	-0.466001
H	3.379398	0.577768	-1.319265
H	4.546195	1.648317	2.096607
H	2.846549	1.294287	2.409681
H	4.098852	0.153645	2.907931
H	0.414401	3.259406	0.802220
H	1.446304	-0.117943	-1.644353
H	-1.959486	2.782062	0.456453
H	-0.909597	-0.627903	-1.919167
H	0.825437	-2.565337	0.862434
H	-2.638502	0.278807	1.636188
H	-5.312539	1.411756	-1.522360
H	0.746515	-4.532828	-0.652793
H	4.483641	-3.244673	-2.287936
H	2.627558	-4.884641	-2.279684
H	-4.470862	0.485520	3.253014
H	-7.155077	1.589559	0.108724
H	-6.739973	1.142566	2.511323

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	C8	1.357907
O1	C6	1.417616
O2	C12	1.341680
O2	C5	1.432761
O3	C11	1.374921
O3	C15	1.369598
N4	C20	1.334949
N4	C12	1.316025
C5	C7	1.514621
C5	C6	1.521962
C5	H25	1.092710
C6	H27	1.092142
C6	H26	1.090923
C7	H30	1.089662
C7	H29	1.090000
C7	H28	1.089937
C8	C9	1.394377
C8	C10	1.390421
C9	C13	1.383427
C9	H31	1.082738
C10	C14	1.388714
C10	H32	1.080610
C11	C13	1.389425
C11	C14	1.383944
C12	C16	1.399678
C13	H33	1.082516
C14	H34	1.082616
C15	C17	1.390052
C15	C18	1.388961
C16	H35	1.081517
C16	C19	1.377186
C17	H36	1.082340
C17	C22	1.388207
C18	C23	1.386974
C18	H37	1.082590
C19	C21	1.394061
C19	H38	1.082026
C20	H39	1.083564
C20	C21	1.377704
C21	H40	1.080527
C22	H41	1.082059
C22	C24	1.388192
C23	C24	1.388110
C23	H42	1.082053
C24	H43	1.081629

Solvation input


CPCM Dielectric	-0.02690569Eh
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	-1054.06486287	Eh
Nuclear Repulsion	1938.92260465	Eh
Electronic Energy	-2992.98746753	Eh
One Electron Energy	-5285.16381098	Eh
Two Electron Energy	2292.17634346	Eh
Potential Energy	-2103.52974564	Eh
Kinetic Energy	1049.46488277	Eh
Virial Ratio	2.00438317
Dispersion correction	-0.020482309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.97386	-4.58259	0.39127
y	0.02745	-0.77231	-0.74486
z	5.23938	-5.05295	0.18643
μ [Debye]			2.19048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06486287	Eh
Final Single Point Energy	-1054.08534518
CPCM Dielectric	-0.02690569	Eh
Nuclear Repulsion	1938.92260465	Eh
Dispersion correction	-0.020482309	Eh

Report data

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