Pyriproxyfen_CONF64_water

Title:	Pyriproxyfen_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348997
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_CONF64_water
O	2.882645	1.832384	-0.703937
O	3.077267	-0.599410	0.734846
O	-2.439510	1.694264	0.741645
N	2.075020	-2.044147	-0.754502
C	4.078337	-0.237207	-0.221724
C	3.510608	0.696021	-1.282450
C	5.204496	0.391664	0.571401
C	1.559104	1.727500	-0.379742
C	0.600788	1.294882	-1.289930
C	1.161528	2.125602	0.890091
C	-1.126589	1.644005	0.341164
C	2.071346	-1.420754	0.404310
C	-0.738969	1.255337	-0.933719
C	-0.175632	2.081776	1.251711
C	-3.343319	0.764449	0.296357
C	1.060508	-1.572021	1.360466
C	-4.635222	1.210328	0.052412
C	-3.020166	-0.578336	0.146100
C	0.015042	-2.415768	1.059866
C	1.045361	-2.846956	-1.033545
C	-0.006898	-3.069186	-0.171939
C	-5.606712	0.303391	-0.347137
C	-3.998098	-1.471734	-0.265402
C	-5.293560	-1.038573	-0.515464
H	4.450980	-1.127472	-0.736705
H	4.335480	1.062680	-1.895762
H	2.831350	0.160379	-1.946866
H	4.886273	1.296816	1.089494
H	5.600013	-0.305419	1.310004
H	6.020017	0.656507	-0.101006
H	0.879697	1.002430	-2.294039
H	1.901302	2.463258	1.604673
H	-1.467756	0.932569	-1.665706
H	-0.478030	2.388770	2.244808
H	1.109275	-1.040488	2.301118
H	-4.877983	2.257985	0.177281
H	-2.017751	-0.932918	0.344433
H	-0.784305	-2.561905	1.774705
H	1.075294	-3.336387	-1.999792
H	-0.817378	-3.728241	-0.448930
H	-6.612785	0.654265	-0.536117
H	-3.739972	-2.516115	-0.385179
H	-6.051947	-1.740282	-0.835558

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	1.421385
O1	C8	1.366698
O2	C12	1.340051
O2	C5	1.431209
O3	C15	1.371024
O3	C11	1.373562
N4	C12	1.315856
N4	C20	1.335127
C5	H25	1.093910
C5	C6	1.522620
C5	C7	1.514186
C6	H27	1.090758
C6	H26	1.091331
C7	H30	1.089655
C7	H28	1.090407
C7	H29	1.089905
C8	C9	1.390673
C8	C10	1.388894
C9	H31	1.082383
C9	C13	1.386867
C10	H32	1.082545
C10	C14	1.385888
C11	C14	1.387465
C11	C13	1.388034
C12	C16	1.399610
C13	H33	1.082181
C14	H34	1.082558
C15	C17	1.388283
C15	C18	1.389272
C16	H35	1.081541
C16	C19	1.376688
C17	C22	1.387792
C17	H36	1.082640
C18	H37	1.081619
C18	C23	1.387027
C19	C21	1.394554
C19	H38	1.082269
C20	H39	1.083546
C20	C21	1.378042
C21	H40	1.080720
C22	H41	1.082132
C22	C24	1.388260
C23	H42	1.082454
C23	C24	1.388662
C24	H43	1.081668

Solvation input


CPCM Dielectric	-0.02786726Eh
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	-1054.06391161	Eh
Nuclear Repulsion	2033.73400913	Eh
Electronic Energy	-3087.79792074	Eh
One Electron Energy	-5474.86940847	Eh
Two Electron Energy	2387.07148773	Eh
Potential Energy	-2103.54299247	Eh
Kinetic Energy	1049.47908086	Eh
Virial Ratio	2.00436867
Dispersion correction	-0.024190376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.92278	-6.13419	-0.21141
y	-4.10155	2.90096	-1.20058
z	-1.81098	1.32309	-0.48789
μ [Debye]			3.33754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1054.06391161	Eh
Final Single Point Energy	-1054.08810199
CPCM Dielectric	-0.02786726	Eh
Nuclear Repulsion	2033.73400913	Eh
Dispersion correction	-0.024190376	Eh

Report data

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